The Journal of Chemical Physics

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American Institute of Physics
 
 
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  • 2023 Journal Article
    ​ ​How are mobility and friction related in viscoelastic fluids?​
    Caspers, J.; Ditz, N.; Krishna Kumar, K.; Ginot, F.; Bechinger, C.; Fuchs, M. & Krüger, M.​ (2023) 
    The Journal of Chemical Physics158(2) art. 024901​.​ DOI: https://doi.org/10.1063/5.0129639 
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  • 2023 Journal Article
    ​ ​Nonequilibrium mixture dynamics: A model for mobilities and its consequences​
    Akaberian, M.; Thewes, F. C.; Sollich, P. & Krüger, M.​ (2023) 
    The Journal of Chemical Physics158(21) art. 214504​.​ DOI: https://doi.org/10.1063/5.0147206 
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  • 2023 Journal Article
    ​ ​Quantum state-resolved methane scattering from Ni(111) and NiO(111) by bolometer infrared laser tagging: The effect of surface oxidation​
    Reilly, C. S.; Floß, P.; Chen, B.-J.; Auerbach, D. J. & Beck, R. D.​ (2023) 
    The Journal of Chemical Physics158(21) art. 214202​.​ DOI: https://doi.org/10.1063/5.0150009 
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  • 2023 Journal Article
    ​ ​Axial vs equatorial: Capturing the intramolecular charge transfer state geometry in conformational polymorphic crystals of a donor–bridge–acceptor dyad in nanosecond-time-scale​
    Basuroy, K.; Velazquez-Garcia, J. de J.; Storozhuk, D.; Henning, R.; Gosztola, D. J.; Thekku Veedu, S. & Techert, S.​ (2023) 
    The Journal of Chemical Physics158(5) art. 054304​.​ DOI: https://doi.org/10.1063/5.0134792 
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  • 2022 Journal Article
    ​ ​Memory in the relaxation of a polymer density modulation​
    Müller, M.​ (2022) 
    The Journal of Chemical Physics156(12) pp. 124902​.​ DOI: https://doi.org/10.1063/5.0084602 
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  • 2022 Journal Article
    ​ ​Delayed elastic contributions to the viscoelastic response of foams​
    Lavergne, F. A.; Sollich, P. & Trappe, V.​ (2022) 
    The Journal of Chemical Physics156(15) pp. 154901​.​ DOI: https://doi.org/10.1063/5.0085773 
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  • 2022 Journal Article | Erratum
    ​ ​Erratum: “Accurate semiempirical potential energy curves for the a 3 Σ + -state of NaCs, KCs, and RbCs” [J. Chem. Phys. 154, 154304 (2021)]​
    Schwarzer, M. & Toennies, J. P. ​ (2022) 
    The Journal of Chemical Physics156(6) pp. 069903​.​ DOI: https://doi.org/10.1063/5.0085404 
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  • 2022 Journal Article | Research Paper
    ​ ​Modeling charge separation in charged nanochannels for single-molecule electrometry​
    Enderlein, J. ; Sakhapov, D.; Gregor, I.; Croci, M. & Karedla, N.​ (2022) 
    The Journal of Chemical Physics156(10) pp. 105104​.​ DOI: https://doi.org/10.1063/5.0074732 
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  • 2022 Journal Article
    ​ ​Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods​
    ten Brink, M.; Gräber, S.; Hopjan, M.; Jansen, D.; Stolpp, J.; Heidrich-Meisner, F. & Blöchl, P. E.​ (2022) 
    The Journal of Chemical Physics156(23) art. 234109​.​ DOI: https://doi.org/10.1063/5.0092063 
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  • 2022 Journal Article
    ​ ​A Hessian-based assessment of atomic forces for training machine learning interatomic potentials​
    Herbold, M. & Behler, J.​ (2022) 
    The Journal of Chemical Physics156(11) pp. 114106​.​ DOI: https://doi.org/10.1063/5.0082952 
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  • 2022 Journal Article
    ​ ​Determination of spectroscopic constants from rovibrational configuration interaction calculations​
    Dinu, D. F.; Tschöpe, M.; Schröder, B.; Liedl, K. R. & Rauhut, G.​ (2022) 
    The Journal of Chemical Physics157(15) pp. 154107​.​ DOI: https://doi.org/10.1063/5.0116018 
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  • 2022 Journal Article
    ​ ​Time-correlation functions for odd Langevin systems​
    Yasuda, K.; Ishimoto, K.; Kobayashi, A.; Lin, L.-S.; Sou, I.; Hosaka, Y. & Komura, S.​ (2022) 
    The Journal of Chemical Physics157(9) art. 095101​.​ DOI: https://doi.org/10.1063/5.0095969 
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  • 2022 Journal Article | 
    ​ ​Molecular simulations and hydrodynamic theory of nonlocal shear-stress correlations in supercooled fluids​
    Steffen, D. ; Schneider, L. ; Müller, M.   & Rottler, J.​ (2022) 
    The Journal of Chemical Physics157(6) art. 064501​.​ DOI: https://doi.org/10.1063/5.0098265 
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  • 2022 Journal Article | 
    ​ ​Multilevel simulation of hard-sphere mixtures​
    Rohrbach, P. B.; Kobayashi, H.; Scheichl, R.; Wilding, N. B. & Jack, R. L.​ (2022) 
    The Journal of Chemical Physics157(12) art. 124109​.​ DOI: https://doi.org/10.1063/5.0102875 
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  • 2021 Journal Article | Research Paper
    ​ ​Ultrafast sorting: Excimeric π – π stacking distinguishes pyrene-N-methylacetamide isomers on the ultrafast time scale​
    Basuroy, K.; de J. Velazquez-Garcia, J.; Storozhuk, D.; Gosztola, D. J.; Veedu, S. T. & Techert, S.​ (2021) 
    The Journal of Chemical Physics155(23) pp. 234304​.​ DOI: https://doi.org/10.1063/5.0072785 
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  • 2021 Journal Article
    ​ ​Two step micro-rheological behavior in a viscoelastic fluid​
    Jain, R. ; Ginot, F.; Berner, J.; Bechinger, C. & Krüger, M. ​ (2021) 
    The Journal of Chemical Physics154(18) pp. 184904​.​ DOI: https://doi.org/10.1063/5.0048320 
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  • 2021 Journal Article
    ​ ​Phenyl argentate aggregates [Ag n Ph n + 1 ] − (n = 2–8): Models for the self-assembly of atom-precise polynuclear organometallics​
    Daly, S.; Weske, S.; Mravak, A.; Krstić, M.; Kulesza, A.; Antoine, R. & Bonačić-Koutecký, V. et al.​ (2021) 
    The Journal of Chemical Physics154(22) pp. 224301​.​ DOI: https://doi.org/10.1063/5.0052697 
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  • 2021 Journal Article | Research Paper
    ​ ​Adsorbate modification of electronic nonadiabaticity: H atom scattering from p (2 × 2) O on Pt(111)​
    Lecroart, L.; Hertl, N.; Dorenkamp, Y.; Jiang, H.; Kitsopoulos, T. N. ; Kandratsenka, A. & Bünermann, O. et al.​ (2021) 
    The Journal of Chemical Physics155(3) pp. 034702​.​ DOI: https://doi.org/10.1063/5.0058789 
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  • 2021 Journal Article
    ​ ​Multi-particle collision dynamics with a non-ideal equation of state. I​
    Zantop, A. W. & Stark, H. ​ (2021) 
    The Journal of Chemical Physics154(2) pp. 024105​.​ DOI: https://doi.org/10.1063/5.0037934 
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  • 2021 Journal Article
    ​ ​Van der Waals interactions of the disulfide bond revealed: A microwave spectroscopic study of the diethyl disulfide–argon complex​
    Lu, T.; Obenchain, D. A. ; Zhang, J.; Grabow, J.-U. & Feng, G.​ (2021) 
    The Journal of Chemical Physics154(12) pp. 124306​.​ DOI: https://doi.org/10.1063/5.0043615 
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  • 2021 Journal Article
    ​ ​Accurate semiempirical potential energy curves for the a 3 Σ + -state of NaCs, KCs, and RbCs​
    Schwarzer, M. & Toennies, J. P. ​ (2021) 
    The Journal of Chemical Physics154(15) pp. 154304​.​ DOI: https://doi.org/10.1063/5.0046194 
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  • 2021 Journal Article
    ​ ​The Raman jet spectrum of trans -formic acid and its deuterated isotopologs: Combining theory and experiment to extend the vibrational database​
    Nejad, A. & Sibert, E. L.​ (2021) 
    The Journal of Chemical Physics154(6) pp. 064301​.​ DOI: https://doi.org/10.1063/5.0039237 
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  • 2021 Journal Article
    ​ ​Slow monomer vibrations in formic acid dimer: Stepping up the ladder with FTIR and Raman jet spectroscopy​
    Nejad, A.; Meyer, K. A. E. ; Kollipost, F.; Xue, Z. & Suhm, M. A. ​ (2021) 
    The Journal of Chemical Physics155(22) pp. 224301​.​ DOI: https://doi.org/10.1063/5.0075272 
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  • 2021 Journal Article | Research Paper
    ​ ​Insights into lithium manganese oxide–water interfaces using machine learning potentials​
    Eckhoff, M. & Behler, J.​ (2021) 
    The Journal of Chemical Physics155(24) pp. 244703​.​ DOI: https://doi.org/10.1063/5.0073449 
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  • 2020 Journal Article
    ​ ​The first microsolvation step for furans: New experiments and benchmarking strategies​
    Gottschalk, H. C.; Poblotzki, A.; Fatima, M.; Obenchain, D. A. ; Pérez, C.; Antony, J. & Auer, A. A. et al.​ (2020) 
    The Journal of Chemical Physics152(16) pp. 164303​.​ DOI: https://doi.org/10.1063/5.0004465 
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  • 2020 Journal Article
    ​ ​New findings from old data: A semi-experimental value for the eQq of the nitrogen atom​
    Pinacho, P.; Obenchain, D. A.   & Schnell, M.​ (2020) 
    The Journal of Chemical Physics153(23) pp. 234307​.​ DOI: https://doi.org/10.1063/5.0033071 
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  • 2020 Journal Article | Research Paper
    ​ ​Predicting oxidation and spin states by high-dimensional neural networks: Applications to lithium manganese oxide spinels​
    Eckhoff, M.; Lausch, K. N.; Blöchl, P. E.   & Behler, J. ​ (2020) 
    The Journal of Chemical Physics153(16) pp. 164107​.​ DOI: https://doi.org/10.1063/5.0021452 
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  • 2020 Journal Article
    ​ ​Universal correlations between the fragility and interparticle repulsion of glass-forming liquids​
    Lunkenheimer, P.; Humann, F.; Loidl, A. & Samwer, K. ​ (2020) 
    The Journal of Chemical Physics153(12) pp. 124507​.​ DOI: https://doi.org/10.1063/5.0014457 
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  • 2020 Journal Article
    ​ ​A flexible and adaptive grid algorithm for global optimization utilizing basin hopping Monte Carlo​
    Paleico, M. L. & Behler, J. ​ (2020) 
    The Journal of Chemical Physics152(9) pp. 094109​.​ DOI: https://doi.org/10.1063/1.5142363 
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  • 2020 Journal Article | Research Paper
    ​ ​Exploring the light-induced dynamics in solvated metallogrid complexes with femtosecond pulses across the electromagnetic spectrum​
    Naumova, M. A.; Kalinko, A.; Wong, J. W. L.; Alvarez Gutierrez, S.; Meng, J.; Liang, M. & Abdellah, M. et al.​ (2020) 
    The Journal of Chemical Physics152(21) pp. 214301​.​ DOI: https://doi.org/10.1063/1.5138641 
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  • 2020 Journal Article
    ​ ​Toward a quantitative analysis of the temperature dependence of electron attachment to SF 6​
    Poutsma, J. C.; Shuman, N. S.; Miller, T. M.; Troe, J.   & Viggiano, A. A.​ (2020) 
    The Journal of Chemical Physics152(12) pp. 124302​.​ DOI: https://doi.org/10.1063/5.0002705 
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  • 2020 Journal Article
    ​ ​Vibrationally inelastic scattering of HCl from Ag(111)​
    Geweke, J. & Wodtke, A. M. ​ (2020) 
    The Journal of Chemical Physics153(16) pp. 164703​.​ DOI: https://doi.org/10.1063/5.0026228 
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  • 2020 Journal Article
    ​ ​The coverage dependence of the infrared absorption of CO adsorbed to NaCl(100)​
    Lau, J. A.; Schönemann, A.-M.; Schwarzer, D.   & Wodtke, A. M. ​ (2020) 
    The Journal of Chemical Physics153(15) pp. 154703​.​ DOI: https://doi.org/10.1063/5.0025799 
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  • 2020 Journal Article
    ​ ​Chirality detection of surface desorption products using photoelectron circular dichroism​
    Westphal, G.; Wega, J.; Dissanayake, R. E. A. & Schäfer, T.​ (2020) 
    The Journal of Chemical Physics153(5) pp. 054707​.​ DOI: https://doi.org/10.1063/5.0014917 
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  • 2020 Journal Article
    ​ ​Global optimization of copper clusters at the ZnO(101¯0) surface using a DFT-based neural network potential and genetic algorithms​
    Paleico, M. L. & Behler, J. ​ (2020) 
    The Journal of Chemical Physics153(5) pp. 054704​.​ DOI: https://doi.org/10.1063/5.0014876 
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  • 2020 Journal Article
    ​ ​Systematic model reduction captures the dynamics of extrinsic noise in biochemical subnetworks​
    Bravi, B.; Rubin, K. J. & Sollich, P. ​ (2020) 
    The Journal of Chemical Physics153(2) pp. 025101​.​ DOI: https://doi.org/10.1063/5.0008304 
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  • 2020 Journal Article
    ​ ​Activated diffusiophoresis​
    Rohwer, C. M.; Kardar, M. & Krüger, M. ​ (2020) 
    The Journal of Chemical Physics152(8) pp. 084109​.​ DOI: https://doi.org/10.1063/1.5139017 
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  • 2020 Journal Article
    ​ ​An accurate semiempirical potential energy curve for the a 3 Σ +-state of KRb​
    Schwarzer, M. & Toennies, J. P.​ (2020) 
    The Journal of Chemical Physics153(11) art. 114303​.​ DOI: https://doi.org/10.1063/5.0019223 
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  • 2019 Journal Article | Research Paper
    ​ ​Inelastic H and D atom scattering from Au(111) as benchmark for theory​
    Jiang, H.; Dorenkamp, Y.; Krüger, K. & Bünermann, O. ​ (2019) 
    The Journal of Chemical Physics150(18) pp. 184704​.​ DOI: https://doi.org/10.1063/1.5094693 
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  • 2019 Journal Article
    ​ ​Response of active Brownian particles to shear flow​
    Asheichyk, K.; Solon, A. P.; Rohwer, C. M. & Krüger, M. ​ (2019) 
    The Journal of Chemical Physics150(14) pp. 144111​.​ DOI: https://doi.org/10.1063/1.5086495 
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  • 2019 Journal Article
    ​ ​An accurate semi-empirical potential model for the a  3Σu+ state of the alkali dimers Na 2 , K 2 , Rb 2 , and Cs 2 which reproduces the scattering length​
    Bauer, J. B. & Toennies, J. P. ​ (2019) 
    The Journal of Chemical Physics150(14) pp. 144310​.​ DOI: https://doi.org/10.1063/1.5083116 
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  • 2019 Journal Article | Erratum
    ​ ​Erratum: “Hydrogen collisions with transition metal surfaces: Universal electronically nonadiabatic adsorption” [J. Chem. Phys. 148, 034706 (2018)]​
    Dorenkamp, Y.; Jiang, H.; Köckert, H.; Hertl, N.; Kammler, M.; Janke, S. M. & Kandratsenka, A. et al.​ (2019) 
    The Journal of Chemical Physics150(9) pp. 099901​.​ DOI: https://doi.org/10.1063/1.5090952 
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  • 2019 Journal Article
    ​ ​Chemotaxis in a binary mixture of active and passive particles​
    Stürmer, J.; Seyrich, M. & Stark, H. ​ (2019) 
    The Journal of Chemical Physics150(21) pp. 214901​.​ DOI: https://doi.org/10.1063/1.5080543 
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  • 2019 Journal Article
    ​ ​Identification of kinetic order parameters for non-equilibrium dynamics​
    Paul, F.; Wu, H.; Vossel, M.; de Groot, B. L.   & Noé, F.​ (2019) 
    The Journal of Chemical Physics150(16) pp. 164120​.​ DOI: https://doi.org/10.1063/1.5083627 
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  • 2019 Journal Article
    ​ ​Anomalous nonlinear damping in metallic glasses: Signature of elasticity breakdown​
    Peng, S.-X.; Zhang, C.; Yang, C.; Li, R.; Zhang, T.; Liu, L.   & Yu, H.-B. et al.​ (2019) 
    The Journal of Chemical Physics150(11) art. 111104​.​ DOI: https://doi.org/10.1063/1.5088184 
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  • 2019 Journal Article
    ​ ​A full additive QM/MM scheme for the computation of molecular crystals with extension to many-body expansions​
    Teuteberg, T. L.; Eckhoff, M. & Mata, R. A. ​ (2019) 
    The Journal of Chemical Physics150(15) art. 154118​.​ DOI: https://doi.org/10.1063/1.5080427 
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  • 2018 Journal Article
    ​ ​Three-dimensional single-molecule localization with nanometer accuracy using Metal-Induced Energy Transfer (MIET) imaging​
    Karedla, N.; Chizhik, A. M. ; Stein, S. C; Ruhlandt, D.; Gregor, I. ; Chizhik, A. I.   & Enderlein, J. ​ (2018) 
    The Journal of Chemical Physics148(20) art. 204201​.​ DOI: https://doi.org/10.1063/1.5027074 
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  • 2018 Journal Article | Research Paper
    ​ ​Blurring out hydrogen: The dynamical structure of teflic acid​
    Herbers, S.; Obenchain, D. A. ; Kraus, P.; Wachsmuth, D. & Grabow, J.-U.​ (2018) 
    The Journal of Chemical Physics148(19) pp. 194307​.​ DOI: https://doi.org/10.1063/1.5027487 
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  • 2018 Journal Article
    ​ ​Coulomb explosion imaging of CH3I and CH2ClI photodissociation dynamics​
    Allum, F.; Burt, M.; Amini, K.; Boll, R.; Köckert, H.; Olshin, P. K. & Bari, S. et al.​ (2018) 
    The Journal of Chemical Physics149(20) art. 204313​.​ DOI: https://doi.org/10.1063/1.5041381 
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  • 2018 Journal Article
    ​ ​The furan microsolvation blind challenge for quantum chemical methods: First steps​
    Gottschalk, H. C.; Poblotzki, A.; Suhm, M. A. ; Al-Mogren, M. M.; Antony, J.; Auer, A. A. & Baptista, L. et al.​ (2018) 
    The Journal of Chemical Physics148(1) pp. 014301​.​ DOI: https://doi.org/10.1063/1.5009011 
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  • 2018 Journal Article
    ​ ​Linear rheology of reversibly cross-linked biopolymer networks​
    Amuasi, H. E.; Fischer, A.; Zippelius, A.   & Heussinger, C. ​ (2018) 
    The Journal of Chemical Physics149(8) pp. 084902​.​ DOI: https://doi.org/10.1063/1.5030169 
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  • 2018 Journal Article
    ​ ​Intermolecular dissociation energies of hydrogen-bonded 1-naphthol complexes​
    Knochenmuss, R.; Sinha, R. K.; Poblotzki, A.; Den, T. & Leutwyler, S.​ (2018) 
    The Journal of Chemical Physics149(20) pp. 204311​.​ DOI: https://doi.org/10.1063/1.5055720 
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  • 2018 Journal Article
    ​ ​Stress auto-correlation tensor in glass-forming isothermal fluids: From viscous to elastic response​
    Maier, M.; Zippelius, A.   & Fuchs, M.​ (2018) 
    The Journal of Chemical Physics149(8) pp. 084502​.​ DOI: https://doi.org/10.1063/1.5044662 
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  • 2018 Journal Article
    ​ ​Critical phase behavior in multi-component fluid mixtures: Complete scaling analysis​
    de Castro, P. & Sollich, P. ​ (2018) 
    The Journal of Chemical Physics149(20) pp. 204902​.​ DOI: https://doi.org/10.1063/1.5058719 
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  • 2018 Journal Article
    ​ ​Carboxylic acids in aqueous solutions: Hydrogen bonds, hydrophobic effects, concentration fluctuations, ionization, and catalysis​
    Gailus, T.; Krah, H.; Kühnel, V.; Rupprecht, A. & Kaatze, U.​ (2018) 
    The Journal of Chemical Physics149(24) pp. 244503​.​ DOI: https://doi.org/10.1063/1.5063877 
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  • 2018 Journal Article
    ​ ​Numerical algorithms for solving self-consistent field theory reversely for block copolymer systems​
    Sun, D.-W.   & Müller, M. ​ (2018) 
    The Journal of Chemical Physics149(21) pp. 214104​.​ DOI: https://doi.org/10.1063/1.5063302 
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  • 2018 Journal Article
    ​ ​Stretching our understanding of C 3 : Experimental and theoretical spectroscopy of highly excited nν 1 + mν 3 states ( n ≤ 7 and m ≤ 3)​
    Schröder, B. ; Doney, K. D.; Sebald, P.; Zhao, D. & Linnartz, H.​ (2018) 
    The Journal of Chemical Physics149(1) pp. 014302​.​ DOI: https://doi.org/10.1063/1.5034092 
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  • 2018 Journal Article
    ​ ​Electronically nonadiabatic mechanism of the vibrational relaxation of NO in Ar: Rate coefficients from ab initio potentials and asymptotic coupling​
    Dashevskaya, E. I.; Litvin, I.; Nikitin, E. E. & Troe, J. ​ (2018) 
    The Journal of Chemical Physics149(1) pp. 014301​.​ DOI: https://doi.org/10.1063/1.5038619 
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  • 2018 Journal Article
    ​ ​Perspective: Nonlinear approaches to structure and dynamics of soft materials​
    Richert, R.​ (2018) 
    The Journal of Chemical Physics149(24) pp. 240901​.​ DOI: https://doi.org/10.1063/1.5065412 
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  • 2018 Journal Article
    ​ ​Hydration of urea and alkylated urea derivatives​
    Kaatze, U.​ (2018) 
    The Journal of Chemical Physics148(1) pp. 014504​.​ DOI: https://doi.org/10.1063/1.5003569 
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  • 2018 Journal Article
    ​ ​High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium​
    Schran, C.; Uhl, F.; Behler, J.   & Marx, D.​ (2018) 
    The Journal of Chemical Physics148(10) pp. 102310​.​ DOI: https://doi.org/10.1063/1.4996819 
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  • 2018 Journal Article
    ​ ​Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(101¯0) interface from a high-dimensional neural network potential​
    Quaranta, V.; Hellström, M.; Behler, J. ; Kullgren, J.; Mitev, P. D. & Hermansson, K.​ (2018) 
    The Journal of Chemical Physics148(24) pp. 241720​.​ DOI: https://doi.org/10.1063/1.5012980 
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  • 2018 Journal Article | Research Paper
    ​ ​Hydrogen collisions with transition metal surfaces: Universal electronically nonadiabatic adsorption​
    Dorenkamp, Y.; Jiang, H.; Köckert, H.; Hertl, N.; Kammler, M.; Janke, S. M. & Kandratsenka, A. et al.​ (2018) 
    The Journal of Chemical Physics148(3) pp. 034706​.​ DOI: https://doi.org/10.1063/1.5008982 
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  • 2018 Journal Article
    ​ ​Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials​
    Imbalzano, G.; Anelli, A.; Giofré, D.; Klees, S.; Behler, J.   & Ceriotti, M.​ (2018) 
    The Journal of Chemical Physics148(24) pp. 241730​.​ DOI: https://doi.org/10.1063/1.5024611 
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  • 2018 Journal Article
    ​ ​Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions​
    Nguyen, T. T.; Székely, E.; Imbalzano, G.; Behler, J. ; Csányi, G.; Ceriotti, M. & Götz, A. W. et al.​ (2018) 
    The Journal of Chemical Physics148(24) pp. 241725​.​ DOI: https://doi.org/10.1063/1.5024577 
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  • 2018 Journal Article | Research Paper
    ​ ​Role of translational entropy in spatially inhomogeneous, coarse-grained models​
    Langenberg, M.; Jackson, N. E.; de Pablo, J. J. & Müller, M. ​ (2018) 
    The Journal of Chemical Physics148(9) pp. 094112​.​ DOI: https://doi.org/10.1063/1.5018178 
    Details  DOI 
  • 2018 Journal Article
    ​ ​Investigation of nucleation kinetics in H 2 SO 4 vapor through modeling of gas phase kinetics coupled with particle dynamics​
    Carlsson, P. T. M. & Zeuch, T. ​ (2018) 
    The Journal of Chemical Physics148(10) pp. 104303​.​ DOI: https://doi.org/10.1063/1.5017037 
    Details  DOI 
  • 2018 Journal Article
    ​ ​Associative desorption of hydrogen isotopologues from copper surfaces: Characterization of two reaction mechanisms​
    Kaufmann, S.; Shuai, Q.; Auerbach, D. J.; Schwarzer, D.   & Wodtke, A. M. ​ (2018) 
    The Journal of Chemical Physics148(19) pp. 194703​.​ DOI: https://doi.org/10.1063/1.5025666 
    Details  DOI 
  • 2018 Journal Article
    ​ ​Kinetics of pattern formation in symmetric diblock copolymer melts​
    Ren, Y. & Müller, M. ​ (2018) 
    The Journal of Chemical Physics148(20) pp. 204908​.​ DOI: https://doi.org/10.1063/1.5027741 
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  • 2018 Journal Article
    ​ ​Plastic deformation of a permanently bonded network: Stress relaxation by pleats​
    Ganguly, S.; Das, D.; Horbach, J.; Sollich, P. ; Karmakar, S. & Sengupta, S.​ (2018) 
    The Journal of Chemical Physics149(18) pp. 184503​.​ DOI: https://doi.org/10.1063/1.5051312 
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  • 2018 Journal Article
    ​ ​Stresses in non-equilibrium fluids: Exact formulation and coarse-grained theory​
    Krüger, M.; Solon, A.; Démery, V.; Rohwer, C. M. & Dean, D. S.​ (2018) 
    The Journal of Chemical Physics148(8) art. 084503​.​ DOI: https://doi.org/10.1063/1.5019424 
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  • 2018 Journal Article
    ​ ​Vibrational exciton coupling in homo and hetero dimers of carboxylic acids studied by linear infrared and Raman jet spectroscopy​
    Meyer, K. A. E.   & Suhm, M. A. ​ (2018) 
    The Journal of Chemical Physics149(10) art. 104307​.​ DOI: https://doi.org/10.1063/1.5043400 
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  • 2017 Journal Article | Research Paper
    ​ ​Connecting structurally and dynamically detected signatures of supramolecular Debye liquids​
    Büning, T.; Lueg, J.; Bolle, J.; Sternemann, C.; Gainaru, C.; Tolan, M.   & Böhmer, R.​ (2017) 
    The Journal of Chemical Physics147(23) art. 234501​.​ DOI: https://doi.org/10.1063/1.4986866 
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  • 2017 Journal Article | Research Paper
    ​ ​The covalent interaction between dihydrogen and gold: A rotational spectroscopic study of H2-AuCl​
    Obenchain, D. A. ; Frank, D. S.; Grubbs, G. S.; Pickett, H. M. & Novick, S. E.​ (2017) 
    The Journal of Chemical Physics146(20) pp. 204302​.​ DOI: https://doi.org/10.1063/1.4983042 
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  • 2017 Journal Article
    ​ ​Alignment, orientation, and Coulomb explosion of difluoroiodobenzene studied with the pixel imaging mass spectrometry (PImMS) camera​
    Amini, K.; Boll, R.; Lauer, A.; Burt, M.; Lee, J. W. L.; Christensen, L. & Brausse, F. et al.​ (2017) 
    The Journal of Chemical Physics147(1) art. 013933​.​ DOI: https://doi.org/10.1063/1.4982220 
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  • 2017 Journal Article
    ​ ​Membrane stress profiles from self-consistent field theory​
    Ting, C. L. & Müller, M. ​ (2017) 
    The Journal of Chemical Physics146(10) pp. 104901​.​ DOI: https://doi.org/10.1063/1.4977585 
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  • 2017 Journal Article
    ​ ​Model microswimmers in channels with varying cross section​
    Malgaretti, P. & Stark, H. ​ (2017) 
    The Journal of Chemical Physics146(17) pp. 174901​.​ DOI: https://doi.org/10.1063/1.4981886 
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  • 2017 Journal Article
    ​ ​Intermediate state dependence of the photoelectron circular dichroism of fenchone observed via femtosecond resonance-enhanced multi-photon ionization​
    Kastner, A.; Ring, T.; Krueger, B. C.; Park, G. B.; Schaefer, T.; Senftleben, A. & Baumert, T.​ (2017) 
    The Journal of Chemical Physics147(1) art. 013926​.​ DOI: https://doi.org/10.1063/1.4982614 
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  • 2017 Journal Article
    ​ ​Revealing isomerism in sodium-water clusters: Photoionization spectra of Na(H2O)(n) (n=2-90)​
    Dierking, C. W.; Zurheide, F.; Zeuch, T.; Med, J.; Parez, S. & Slavicek, P.​ (2017) 
    The Journal of Chemical Physics146(24) art. 244303​.​ DOI: https://doi.org/10.1063/1.4986520 
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  • 2017 Journal Article
    ​ ​Ion and velocity map imaging for surface dynamics and kinetics​
    Harding, D. J.; Neugebohren, J.; Hahn, H. W.; Auerbach, D. J.; Kitsopoulos, T. N.   & Wodtke, A. M. ​ (2017) 
    The Journal of Chemical Physics147(1) art. 013939​.​ DOI: https://doi.org/10.1063/1.4983307 
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  • 2017 Journal Article
    ​ ​Generalization of the swelling method to measure the intrinsic curvature of lipids​
    Barragán Vidal, I. A. & Müller, M. ​ (2017) 
    The Journal of Chemical Physics147(22) pp. 224902​.​ DOI: https://doi.org/10.1063/1.5001858 
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  • 2017 Journal Article | Erratum
    ​ ​Erratum: “Supramolecular structure fluctuations of an imidazolium-based protic ionic liquid” [J. Chem. Phys. 146, 134505 (2017)]​
    Zorębski, E.; Zorębski, M.; Dzida, M.; Lodowski, P.; Kowalska-Szojda, K.; Feder-Kubis, J. & Mirzaev, S. Z. et al.​ (2017) 
    The Journal of Chemical Physics147(13) pp. 139902​.​ DOI: https://doi.org/10.1063/1.4998414 
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  • 2017 Journal Article
    ​ ​The collision-free photochemistry of methyl azide at 157 nm: Mechanism and energy release​
    Quinto-Hernandez, A.; Lee, S.-H. & Wodtke, A. M. ​ (2017) 
    The Journal of Chemical Physics147(6) pp. 064307​.​ DOI: https://doi.org/10.1063/1.4997783 
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  • 2017 Journal Article
    ​ ​Rupturing the hemi-fission intermediate in membrane fission under tension: Reaction coordinates, kinetic pathways, and free-energy barriers​
    Zhang, G. & Müller, M. ​ (2017) 
    The Journal of Chemical Physics147(6) pp. 064906​.​ DOI: https://doi.org/10.1063/1.4997575 
    Details  DOI 
  • 2017 Journal Article
    ​ ​Dielectric and structural relaxation in water and some monohydric alcohols​
    Kaatze, U.​ (2017) 
    The Journal of Chemical Physics147(2) pp. 024502​.​ DOI: https://doi.org/10.1063/1.4991850 
    Details  DOI 
  • 2017 Journal Article
    ​ ​A multi-chain polymer slip-spring model with fluctuating number of entanglements: Density fluctuations, confinement, and phase separation​
    Ramirez-Hernandez, A.; Peters, B. L.; Schneider, L. ; Andreev, M.; Schieber, J. D.; Mueller, M. & de Pablo, J. J.​ (2017) 
    The Journal of Chemical Physics146(1) art. 014903​.​ DOI: https://doi.org/10.1063/1.4972582 
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  • 2017 Journal Article
    ​ ​Formic acid aggregation in 2D supersonic expansions probed by FTIR imaging​
    Meyer, K. A. E.   & Suhm, M. A. ​ (2017) 
    The Journal of Chemical Physics147(14) art. 144305​.​ DOI: https://doi.org/10.1063/1.4989544 
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  • 2017 Journal Article
    ​ ​Supramolecular structure fluctuations of an imidazolium-based protic ionic liquid​
    Zorebski, E.; Zorebski, M.; Dzida, M.; Lodowski, P.; Kowalska-Szojda, K.; Mirzaev, S. Z. & Kaatze, U.​ (2017) 
    The Journal of Chemical Physics146(13) art. 134505​.​ DOI: https://doi.org/10.1063/1.4979287 
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  • 2017 Journal Article | Research Paper
    ​ ​Optimization and benchmarking of a perturbative Metropolis Monte Carlo quantum mechanics/molecular mechanics program​
    Feldt, J.; Miranda, S.; Pratas, F.; Roma, N.; Tomás, P. & Mata, R. A. ​ (2017) 
    The Journal of Chemical Physics147(24) art. 244105​.​ DOI: https://doi.org/10.1063/1.5009820 
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  • 2016 Journal Article
    ​ ​Single-chain-in-mean-field simulations of weak polyelectrolyte brushes​
    Léonforte, F.; Welling, U. & Müller, M. ​ (2016) 
    The Journal of Chemical Physics145(22) pp. 224902​.​ DOI: https://doi.org/10.1063/1.4971212 
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  • 2016 Journal Article
    ​ ​Kinetic Monte Carlo simulations for birefringence relaxation of photo-switchable molecules on a surface​
    Tavarone, R.; Charbonneau, P. & Stark, H. ​ (2016) 
    The Journal of Chemical Physics144(10) pp. 104703​.​ DOI: https://doi.org/10.1063/1.4943393 
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  • 2016 Journal Article
    ​ ​Counterion-induced swelling of ionic microgels​
    Denton, A. R. & Tang, Q. ​ (2016) 
    The Journal of Chemical Physics145(16) pp. 164901​.​ DOI: https://doi.org/10.1063/1.4964864 
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  • 2016 Journal Article
    ​ ​An accurate potential model for the a 3 Σ u + state of the alkali dimers Na 2 , K 2 , Rb 2 , and Cs 2​
    Lau, J. A.; Toennies, J. P. & Tang, K. T.​ (2016) 
    The Journal of Chemical Physics145(19) pp. 194308​.​ DOI: https://doi.org/10.1063/1.4967333 
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  • 2016 Journal Article
    ​ ​The origin of unequal bond lengths in the (C)over-tilde B-1(2) state of SO2: Signatures of high-lying potential energy surface crossings in the low-lying vibrational structure​
    Park, G. B.; Jiang, J. & Field, R. W.​ (2016) 
    The Journal of Chemical Physics144(14) art. 144313​.​ DOI: https://doi.org/10.1063/1.4945622 
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  • 2016 Journal Article
    ​ ​The nu(6) fundamental frequency of the (A)over-tilde state of formaldehyde and Coriolis perturbations in the 3 nu(4) level​
    Park, G. B.; Krueger, B. C.; Meyer, S.; Schwarzer, D. & Schaefer, T.​ (2016) 
    The Journal of Chemical Physics144(19) art. 194308​.​ DOI: https://doi.org/10.1063/1.4948635 
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  • 2016 Journal Article
    ​ ​Vibrational energy transfer near a dissociative adsorption transition state: State-to-state study of HCl collisions at Au(111)​
    Geweke, J.; Shirhatti, P. R.; Rahinov, I.; Bartels, C. & Wodtke, A. M.​ (2016) 
    The Journal of Chemical Physics145(5) art. 054709​.​ DOI: https://doi.org/10.1063/1.4959968 
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  • 2016 Journal Article
    ​ ​Lattice constants and expansivities of gas hydrates from 10 K up to the stability limit​
    Hansen, T. C.; Falenty, A. & Kuhs, W. F.​ (2016) 
    The Journal of Chemical Physics144(5) art. 054301​.​ DOI: https://doi.org/10.1063/1.4940729 
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  • 2016 Journal Article
    ​ ​High-level theoretical rovibrational spectroscopy beyond fc-CCSD(T): The C-3 molecule​
    Schroeder, B. & Sebald, P.​ (2016) 
    The Journal of Chemical Physics144(4) art. 044307​.​ DOI: https://doi.org/10.1063/1.4940780 
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  • 2016 Journal Article
    ​ ​Perspective: The first ten years of broadband chirped pulse Fourier transform microwave spectroscopy​
    Park, G. B. & Field, R. W.​ (2016) 
    The Journal of Chemical Physics144(20) art. 200901​.​ DOI: https://doi.org/10.1063/1.4952762 
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  • 2016 Journal Article
    ​ ​Observation of b(2) symmetry vibrational levels of the SO2 (C)over-tilde B-1(2) state: Vibrational level staggering, Coriolis interactions, and rotation-vibration constants​
    Park, G. B.; Jiang, J.; Saladrigas, C. A. & Field, R. W.​ (2016) 
    The Journal of Chemical Physics144(14) art. 144311​.​ DOI: https://doi.org/10.1063/1.4944924 
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  • 2016 Journal Article
    ​ ​Relocking of intrinsic angular momenta in collisions of diatoms with ions: Capture of H-2(j=0,1) by H-2(+)​
    Dashevskaya, E. I.; Litvin, I.; Nikitin, E. E. & Troe, J.​ (2016) 
    The Journal of Chemical Physics145(24) art. 244315​.​ DOI: https://doi.org/10.1063/1.4972129 
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  • 2016 Journal Article
    ​ ​Accelerating potential of mean force calculations for lipid membrane permeation: System size, reaction coordinate, solute-solute distance, and cutoffs​
    Nitschke, N.; Atkovska, K. & Hub, J. S.​ (2016) 
    The Journal of Chemical Physics145(12) art. 125101​.​ DOI: https://doi.org/10.1063/1.4963192 
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  • 2016 Journal Article
    ​ ​Anharmonic modeling of the conformation-specific IR spectra of ethyl, n-propyl, and n-butylbenzene​
    Tabor, D. P.; Hewett, D. M.; Bocklitz, S.; Korn, J. A.; Tomaine, A. J.; Ghosh, A. K. & Zwier, T. S. et al.​ (2016) 
    The Journal of Chemical Physics144(22) art. 224310​.​ DOI: https://doi.org/10.1063/1.4953181 
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  • 2015 Journal Article | Research Paper
    ​ ​The position of deuterium in HOD-NNO as determined by structural and nuclear quadrupole coupling constants​
    Obenchain, D. A. ; Frank, D. S.; Novick, S. E. & Klemperer, W.​ (2015) 
    The Journal of Chemical Physics143(8) art. 084301​.​ DOI: https://doi.org/10.1063/1.4928687 
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  • 2015 Journal Article | Erratum
    ​ ​Erratum: "H2-AgCl: A spectroscopic study of a dihydrogen complex" [J. Chem. Phys. 141, 114306 (2014)]​
    Grubbs, G. S.; Obenchain, D. A.; Pickett, H. M. & Novick, S. E.​ (2015) 
    The Journal of Chemical Physics143(2) art. 029901​.​ DOI: https://doi.org/10.1063/1.4926540 
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  • 2015 Journal Article
    ​ ​X-ray emission spectroscopy of bulk liquid water in "no-man's land"​
    Sellberg, J. A.; McQueen, T. A.; Laksmono, H.; Schreck, S.; Beye, M.; DePonte, D. P. & Kennedy, B. et al.​ (2015) 
    The Journal of Chemical Physics142(4) art. 044505​.​ DOI: https://doi.org/10.1063/1.4905603 
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  • 2015 Journal Article
    ​ ​Anisotropic time-resolved solution X-ray scattering patterns from explicit-solvent molecular dynamics (vol 143, 104108, 2015)​
    Brinkmann, L. U. L. & Hub, J. S.​ (2015) 
    The Journal of Chemical Physics143(12) art. 129901​.​ DOI: https://doi.org/10.1063/1.4932060 
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  • 2015 Journal Article
    ​ ​Phase ordering of zig-zag and bow-shaped hard needles in two dimensions​
    Tavarone, R.; Charbonneau, P. & Stark, H. ​ (2015) 
    The Journal of Chemical Physics143(11) pp. 114505​.​ DOI: https://doi.org/10.1063/1.4930886 
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  • 2015 Journal Article
    ​ ​Communication: A simple full range analytical potential for H2b3∑u+, H–He 2 ∑ + , and He21∑g+​
    Warnecke, S.; Tang, K. T. & Toennies, J. P.​ (2015) 
    The Journal of Chemical Physics142(13) pp. 131102​.​ DOI: https://doi.org/10.1063/1.4916740 
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  • 2015 Journal Article
    ​ ​Hydrodynamic segregation in a bidisperse colloidal suspension in microchannel flow: A theoretical study​
    Kanehl, P. & Stark, H. ​ (2015) 
    The Journal of Chemical Physics142(21) pp. 214901​.​ DOI: https://doi.org/10.1063/1.4921800 
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  • 2015 Journal Article | 
    ​ ​Influence of length and conformation of saccharide head groups on the mechanics of glycolipid membranes: Unraveled by off-specular neutron scattering​
    Yamamoto, A.; Abuillan, W.; Burk, A. S.; Koerner, A.; Ries, A.; Werz, D. B. & Deme, B. et al.​ (2015) 
    The Journal of Chemical Physics142(15) art. 154907​.​ DOI: https://doi.org/10.1063/1.4918585 
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  • 2015 Journal Article | Research Paper
    ​ ​High-order sampling schemes for path integrals and Gaussian chain simulations of polymers​
    Mueser, M. H. & Mueller, M.​ (2015) 
    The Journal of Chemical Physics142(17) art. UNSP 174105​.​ DOI: https://doi.org/10.1063/1.4919311 
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  • 2015 Journal Article
    ​ ​The temperature and size distribution of large water clusters from a non-equilibrium model​
    Gimelshein, N.; Gimelshein, S.; Pradzynski, C. C.; Zeuch, T. & Buck, U.​ (2015) 
    The Journal of Chemical Physics142(24) art. 244305​.​ DOI: https://doi.org/10.1063/1.4922312 
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  • 2015 Journal Article
    ​ ​Calculation of membrane bending rigidity using field-theoretic umbrella sampling​
    Smirnova, Y. G. & Mueller, M.​ (2015) 
    The Journal of Chemical Physics143(24) art. 243155​.​ DOI: https://doi.org/10.1063/1.4938383 
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  • 2015 Journal Article
    ​ ​Further insight into the tunneling contribution to the vibrational relaxation of NO in Ar​
    Dashevskaya, E. I.; Litvin, I.; Nikitin, E. E. & Troe, J.​ (2015) 
    The Journal of Chemical Physics142(16) art. 164310​.​ DOI: https://doi.org/10.1063/1.4919126 
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  • 2015 Journal Article
    ​ ​Acetic acid dimers in a nitrogen matrix: Observation of structures containing the higher-energy conformer​
    Lopes, S.; Domanskaya, A. V.; Rasanen, M.; Khriachtchev, L. & Fausto, R.​ (2015) 
    The Journal of Chemical Physics143(10) art. 104307​.​ DOI: https://doi.org/10.1063/1.4929575 
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  • 2015 Journal Article | Research Paper
    ​ ​An accurate full-dimensional potential energy surface for H-Au(111): Importance of nonadiabatic electronic excitation in energy transfer and adsorption​
    Janke, S. M.; Auerbach, D. J.; Wodtke, A. M.   & Kandratsenka, A.​ (2015) 
    The Journal of Chemical Physics143(12) art. 124708​.​ DOI: https://doi.org/10.1063/1.4931669 
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  • 2015 Journal Article
    ​ ​Mechanism of the Cassie-Wenzel transition via the atomistic and continuum string methods​
    Giacomello, A.; Meloni, S.; Mueller, M. & Casciola, C. M.​ (2015) 
    The Journal of Chemical Physics142(10) art. 104701​.​ DOI: https://doi.org/10.1063/1.4913839 
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  • 2015 Journal Article
    ​ ​Comparison of the kinetics of different Markov models for ligand binding under varying conditions​
    Martini, J. W. R. & Habeck, M. ​ (2015) 
    The Journal of Chemical Physics142(9) art. 094104​.​ DOI: https://doi.org/10.1063/1.4908531 
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  • 2015 Journal Article
    ​ ​Structural recovery in plastic crystals by time-resolved non-linear dielectric spectroscopy​
    Riechers, B.; Samwer, K. H. & Richert, R.​ (2015) 
    The Journal of Chemical Physics142(15) art. 154504​.​ DOI: https://doi.org/10.1063/1.4918280 
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  • 2015 Journal Article
    ​ ​Confinement of two-dimensional rods in slit pores and square cavities​
    Geigenfeind, T.; Rosenzweig, S. ; Schmidt, M. & Las Heras, D. de​ (2015) 
    The Journal of Chemical Physics142(17) art. 174701​.​ DOI: https://doi.org/10.1063/1.4919307 
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  • 2015 Journal Article
    ​ ​Anisotropic time-resolved solution X-ray scattering patterns from explicit-solvent molecular dynamics​
    Brinkmann, L. U. L. & Hub, J. S.​ (2015) 
    The Journal of Chemical Physics143(10) art. 104108​.​ DOI: https://doi.org/10.1063/1.4930013 
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  • 2015 Journal Article
    ​ ​Phase diagram of selectively cross-linked block copolymers shows chemically microstructured gel​
    von der Heydt, A. & Zippelius, A. ​ (2015) 
    The Journal of Chemical Physics142(5) art. 054901​.​ DOI: https://doi.org/10.1063/1.4905831 
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  • 2015 Journal Article
    ​ ​Effect of CH stretching excitation on the reaction dynamics of F + CHD3 > DF + WCHD2​
    Yang, J.; Zhang, D.; Chen, Z.; Blauert, F.; Jiang, B. O.; Dai, D. & Wu, G. et al.​ (2015) 
    The Journal of Chemical Physics143(4) art. 044316​.​ DOI: https://doi.org/10.1063/1.4927504 
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  • 2015 Journal Article
    ​ ​Free volume under shear​
    Maiti, M.; Vinutha, H. A.; Sastry, S. & Heussinger, C.​ (2015) 
    The Journal of Chemical Physics143(14) art. 144502​.​ DOI: https://doi.org/10.1063/1.4932338 
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  • 2014 Journal Article | Research Paper
    ​ ​Intermolecular interactions in highly concentrated protein solutions upon compression and the role of the solvent​
    Grobelny, S.; Erlkamp, M.; Möller, J.; Tolan, M.   & Winter, R.​ (2014) 
    The Journal of Chemical Physics141(22) art. 22D506​.​ DOI: https://doi.org/10.1063/1.4895542 
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  • 2014 Journal Article | Research Paper
    ​ ​H₂-AgCl: a spectroscopic study of a dihydrogen complex​
    Grubbs, G. S.; Obenchain, D. A. ; Pickett, H. M. & Novick, S. E.​ (2014) 
    The Journal of Chemical Physics141(11) pp. 114306​.​ DOI: https://doi.org/10.1063/1.4895904 
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  • 2014 Journal Article
    ​ ​Measuring the composition-curvature coupling in binary lipid membranes by computer simulations​
    Vidal, I. A. B.; Rosetti, C. M.; Pastorino, C. & Mueller, M.​ (2014) 
    The Journal of Chemical Physics141(19) art. 194902​.​ DOI: https://doi.org/10.1063/1.4901203 
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  • 2014 Journal Article | Erratum
    ​ ​Erratum: “Auger spectrum of a water molecule after single and double core ionization” [J. Chem. Phys. 136, 144304 (2012)]​
    Inhester, L.; Burmeister, C. F.; Groenhof, G.   & Grubmüller, H. ​ (2014) 
    The Journal of Chemical Physics141(6) pp. 069904​.​ DOI: https://doi.org/10.1063/1.4892982 
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  • 2014 Journal Article | Erratum
    ​ ​Erratum: “Core hole screening and decay rates of double core ionized first row hydrides” [J. Chem. Phys. 138, 164304 (2013)]​
    Inhester, L.; Groenhof, G.   & Grubmüller, H. ​ (2014) 
    The Journal of Chemical Physics141(6) art. 069902​.​ DOI: https://doi.org/10.1063/1.4892983 
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  • 2014 Journal Article
    ​ ​Smoothed particle hydrodynamics model for Landau-Lifshitz-Navier-Stokes and advection-diffusion equations​
    Kordilla, J.; Pan, W. & Tartakovsky, A.​ (2014) 
    The Journal of Chemical Physics141(22) art. 224112​.​ DOI: https://doi.org/10.1063/1.4902238 
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  • 2014 Journal Article
    ​ ​Single-field slice-imaging with a movable repeller: Photodissociation of N2O from a hot nozzle​
    Harding, D. J.; Neugebohren, J.; Gruetter, M.; Schmidt-May, A. F.; Auerbach, D. J.; Kitsopoulos, T. N.   & Wodtke, A. M. ​ (2014) 
    The Journal of Chemical Physics141(5) art. 054201​.​ DOI: https://doi.org/10.1063/1.4891469 
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  • 2014 Journal Article
    ​ ​A finite-temperature Monte Carlo algorithm for network forming materials​
    Vink, R. L. C.​ (2014) 
    The Journal of Chemical Physics140(10).​ DOI: https://doi.org/10.1063/1.4867897 
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  • 2014 Journal Article
    ​ ​Vibrational spectra and structures of bare and Xe-tagged cationic SinOm+ clusters​
    Savoca, M.; Langer, J.; Harding, D. J.; Palagin, D.; Reuter, K.; Dopfer, O. & Fielicke, A.​ (2014) 
    The Journal of Chemical Physics141(10) art. 104313​.​ DOI: https://doi.org/10.1063/1.4894406 
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  • 2014 Journal Article
    ​ ​The effect of hydrogen bonding on torsional dynamics: A combined far-infrared jet and matrix isolation study of methanol dimer​
    Kollipost, F.; Andersen, J. M.; Mahler, D. W.; Heimdal, J.; Heger, M.; Suhm, M. A.   & Larsen, R. W.​ (2014) 
    The Journal of Chemical Physics141(17) art. 174314​.​ DOI: https://doi.org/10.1063/1.4900922 
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  • 2014 Journal Article
    ​ ​CO (a(3) Pi) quenching at a metal surface: Evidence of an electron transfer mediated mechanism​
    Graetz, F.; Engelhart, D. P.; Wagner, R. J. V.; Meijer, G.; Wodtke, A. M. & Schaefer, T.​ (2014) 
    The Journal of Chemical Physics141(4) art. 044712​.​ DOI: https://doi.org/10.1063/1.4887777 
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  • 2014 Journal Article
    ​ ​Dynamical steering in an electron transfer surface reaction: Oriented NO(v=3, 0.08 < E-i < 0.89 eV) relaxation in collisions with a Au(111) surface​
    Bartels, N.; Golibrzuch, K.; Bartels, C.; Chen, L. I.; Auerbach, D. J.; Wodtke, A. M. & Schaefer, T.​ (2014) 
    The Journal of Chemical Physics140(5) art. 054710​.​ DOI: https://doi.org/10.1063/1.4863862 
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  • 2014 Journal Article
    ​ ​Does shear viscosity relaxation control the dynamics of critical fluctuations in polystyrene-cyclohexane?​
    Mirzaev, S. Z. & Kaatze, U.​ (2014) 
    The Journal of Chemical Physics140(4) art. 044508​.​ DOI: https://doi.org/10.1063/1.4862825 
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  • 2014 Journal Article
    ​ ​Electronic nonadiabatic effects in low temperature radical-radical reactions. I. C(P-3) + OH((2)Pi)​
    Maergoiz, A. I.; Nikitin, E. E. & Troe, J.​ (2014) 
    The Journal of Chemical Physics141(4) art. 044302​.​ DOI: https://doi.org/10.1063/1.4889996 
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  • 2014 Journal Article
    ​ ​The OH stretching spectrum of warm water clusters​
    Zischang, J. & Suhm, M. A. ​ (2014) 
    The Journal of Chemical Physics140(6) art. 064312​.​ DOI: https://doi.org/10.1063/1.4865130 
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  • 2014 Journal Article
    ​ ​Communication: Towards the binding energy and vibrational red shift of the simplest organic hydrogen bond: Harmonic constraints for methanol dimer​
    Heger, M.; Suhm, M. A.   & Mata, R. A.​ (2014) 
    The Journal of Chemical Physics141(10) art. 101105​.​ DOI: https://doi.org/10.1063/1.4895728 
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  • 2014 Journal Article
    ​ ​Ab initio molecular dynamics calculations on scattering of hyperthermal H atoms from Cu(111) and Au(111)​
    Kroes, G.-J.; Pavanello, M.; Blanco-Rey, M.; Alducin, M. & Auerbach, D. J.​ (2014) 
    The Journal of Chemical Physics141(5) art. 054705​.​ DOI: https://doi.org/10.1063/1.4891483 
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  • 2014 Journal Article
    ​ ​Free volume distribution of nearly jammed hard sphere packings​
    Maiti, M. & Sastry, S.​ (2014) 
    The Journal of Chemical Physics141(4) art. 044510​.​ DOI: https://doi.org/10.1063/1.4891358 
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  • 2014 Journal Article
    ​ ​Size dependent transition to solid hydrogen and argon clusters probed via spectroscopy of PTCDA embedded in helium nanodroplets​
    Dvorak, M.; Mueller, M.; Buenermann, O. & Stienkemeier, F.​ (2014) 
    The Journal of Chemical Physics140(14) art. 144301​.​ DOI: https://doi.org/10.1063/1.4870395 
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  • 2014 Journal Article
    ​ ​Mixed brush of chemically and physically adsorbed polymers under shear: Inverse transport of the physisorbed species​
    Pastorino, C. & Mueller, M.​ (2014) 
    The Journal of Chemical Physics140(1) art. 014901​.​ DOI: https://doi.org/10.1063/1.4851195 
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  • 2014 Journal Article | 
    ​ ​Electron hole pair mediated vibrational excitation in CO scattering from Au(111): Incidence energy and surface temperature dependence​
    Shirhatti, P. R.; Werdecker, J.; Golibrzuch, K.; Wodtke, A. M. & Bartels, C.​ (2014) 
    The Journal of Chemical Physics141(12) art. 124704​.​ DOI: https://doi.org/10.1063/1.4894814 
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  • 2014 Journal Article | 
    ​ ​The importance of accurate adiabatic interaction potentials for the correct description of electronically nonadiabatic vibrational energy transfer: A combined experimental and theoretical study of NO(v=3) collisions with a Au(111) surface​
    Golibrzuch, K.; Shirhatti, P. R.; Rahinov, I.; Kandratsenka, A.; Auerbach, D. J.; Wodtke, A. M. & Bartels, C.​ (2014) 
    The Journal of Chemical Physics140(4) art. 044701​.​ DOI: https://doi.org/10.1063/1.4861660 
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  • 2013 Journal Article
    ​ ​Core hole screening and decay rates of double core ionized first row hydrides​
    Inhester, L.; Groenhof, G.   & Grubmüller, H. ​ (2013) 
    The Journal of Chemical Physics138(16) art. 164304​.​ DOI: https://doi.org/10.1063/1.4801660 
    Details  DOI 
  • 2013 Journal Article
    ​ ​Nonlinear dynamics of spherical particles in Poiseuille flow under creeping-flow condition​
    Reddig, S. & Stark, H. ​ (2013) 
    The Journal of Chemical Physics138(23) pp. 234902​.​ DOI: https://doi.org/10.1063/1.4809989 
    Details  DOI 
  • 2013 Journal Article
    ​ ​Parameter passing between molecular dynamics and continuum models for droplets on solid substrates: The static case​
    Tretyakov, N.; Müller, M.; Todorova, D. & Thiele, U.​ (2013) 
    The Journal of Chemical Physics138(6) pp. 064905​.​ DOI: https://doi.org/10.1063/1.4790581 
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  • 2013 Journal Article
    ​ ​Wall-induced orientational order in athermal semidilute solutions of semiflexible polymers: Monte Carlo simulations of a lattice model​
    Ivanov, V. A.; Rodionova, A. S.; Martemyanova, J. A.; Stukan, M. R.; Mueller, M.; Paul, W. & Binder, K.​ (2013) 
    The Journal of Chemical Physics138(23) art. 234903​.​ DOI: https://doi.org/10.1063/1.4810745 
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  • 2013 Journal Article
    ​ ​Infrared absorption imaging of 2D supersonic jet expansions: Free expansion, cluster formation, and shock wave patterns​
    Zischang, J. & Suhm, M. A. ​ (2013) 
    The Journal of Chemical Physics139(2) art. 024201​.​ DOI: https://doi.org/10.1063/1.4812772 
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  • 2013 Journal Article
    ​ ​Quantum effects in the capture of charged particles by dipolar polarizable symmetric top molecules. I. General axially nonadiabatic channel treatment​
    Auzinsh, M.; Dashevskaya, E. I.; Litvin, I.; Nikitin, E. E. & Troe, J.​ (2013) 
    The Journal of Chemical Physics139(8) art. 084311​.​ DOI: https://doi.org/10.1063/1.4819062 
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  • 2013 Journal Article
    ​ ​Quantum effects in the capture of charged particles by dipolar polarizable symmetric top molecules. II. Interplay between electrostatic and gyroscopic interactions​
    Auzinsh, M.; Dashevskaya, E. I.; Litvin, I.; Nikitin, E. E. & Troe, J.​ (2013) 
    The Journal of Chemical Physics139(14) art. 144315​.​ DOI: https://doi.org/10.1063/1.4821589 
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  • 2013 Journal Article
    ​ ​Spectroscopic and thermochemical properties of the c-C6H7 radical: A high-level theoretical study​
    Bargholz, A.; Oswald, R. B. & Botschwina, P.​ (2013) 
    The Journal of Chemical Physics138(1) art. 014307​.​ DOI: https://doi.org/10.1063/1.4773015 
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  • 2013 Journal Article
    ​ ​Electron attachment to CF3 and CF3Br at temperatures up to 890 K: Experimental test of the kinetic modeling approach​
    Shuman, N. S.; Miller, T. M.; Viggiano, A. A. & Troe, J.​ (2013) 
    The Journal of Chemical Physics138(20) art. 204316​.​ DOI: https://doi.org/10.1063/1.4807606 
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  • 2012 Journal Article
    ​ ​Auger spectrum of a water molecule after single and double core ionization​
    Inhester, L.; Burmeister, C.; Groenhof, G.   & Grubmüller, H. ​ (2012) 
    The Journal of Chemical Physics136(14) art. 144304​.​ DOI: https://doi.org/10.1063/1.3700233 
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  • 2012 Journal Article | Research Paper
    ​ ​Microwave, infrared and Raman spectra, r0 structural parameters, ab initio calculations and vibrational assignment of 1-fluoro-1-silacyclopentane​
    Durig, J. R.; Panikar, S. S.; Obenchain, D. A. ; Bills, B. J.; Lohan, P. M.; Peebles, R. A. & Peebles, S. A. et al.​ (2012) 
    The Journal of Chemical Physics136(4) art. 044306​.​ DOI: https://doi.org/10.1063/1.3673889 
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  • 2012 Journal Article
    ​ ​Ultrafast probing of ejection dynamics of Rydberg atoms and molecular fragments from electronically excited helium nanodroplets​
    Buenermann, O.; Kornilov, O.; Haxton, D. J.; Leone, S. R.; Neumark, D. M. & Gessner, O.​ (2012) 
    The Journal of Chemical Physics137(21) art. 214302​.​ DOI: https://doi.org/10.1063/1.4768422 
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  • 2012 Journal Article
    ​ ​Dielectric spectra broadening as the signature of dipole-matrix interaction. I. Water in nonionic solutions​
    Levy, E.; Puzenko, A.; Kaatze, U.; Ben Ishai, P. & Feldman, Y.​ (2012) 
    The Journal of Chemical Physics136(11) art. 114502​.​ DOI: https://doi.org/10.1063/1.3687914 
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  • 2012 Journal Article
    ​ ​Clustering and mobility of hard rods in a quasicrystalline substrate potential​
    Kählitz, P.; Schoen, M. & Stark, H. ​ (2012) 
    The Journal of Chemical Physics137(22) pp. 224705​.​ DOI: https://doi.org/10.1063/1.4769839 
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  • 2012 Journal Article
    ​ ​Phase ordering of hard needles on a quasicrystalline substrate​
    Kählitz, P. & Stark, H. ​ (2012) 
    The Journal of Chemical Physics136(17) pp. 174705​.​ DOI: https://doi.org/10.1063/1.4711086 
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  • 2012 Journal Article
    ​ ​Communication: The highest frequency hydrogen bond vibration and an experimental value for the dissociation energy of formic acid dimer​
    Kollipost, F.; Larsen, R. W.; Domanskaya, A. V.; Noerenberg, M. & Suhm, M. A. ​ (2012) 
    The Journal of Chemical Physics136(15) art. 151101​.​ DOI: https://doi.org/10.1063/1.4704827 
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  • 2012 Journal Article
    ​ ​Spectroscopy of 3, 4, 9, 10-perylenetetracarboxylic dianhydride (PTCDA) attached to rare gas samples: Clusters vs. bulk matrices. II. Fluorescence emission spectroscopy​
    Dvorak, M.; Mueller, M.; Knoblauch, T.; Buenermann, O.; Rydlo, A.; Minniberger, S. & Harbich, W. et al.​ (2012) 
    The Journal of Chemical Physics137(16) art. 164302​.​ DOI: https://doi.org/10.1063/1.4759445 
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  • 2012 Journal Article
    ​ ​Interaction of phenol with xenon and nitrogen: Spectroscopic and computational characterization​
    Cao, Q.; Andrijchenko, N.; Ahola, A.-E.; Domanskaya, A. V.; Rasanen, M.; Ermilov, A. & Nemukhin, A. et al.​ (2012) 
    The Journal of Chemical Physics137(13) art. 134305​.​ DOI: https://doi.org/10.1063/1.4754435 
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  • 2012 Journal Article
    ​ ​Production of a beam of highly vibrationally excited CO using perturbations​
    Bartels, N.; Schaefer, T.; Huehnert, J.; Field, R. W. & Wodtke, A. M.​ (2012) 
    The Journal of Chemical Physics136(21) art. 214201​.​ DOI: https://doi.org/10.1063/1.4722090 
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  • 2012 Journal Article
    ​ ​The dissociation/recombination reaction CH4 (+M) double left right arrow CH3+H (+M): A case study for unimolecular rate theory​
    Troe, J. & Ushakov, V. G.​ (2012) 
    The Journal of Chemical Physics136(21) art. 214309​.​ DOI: https://doi.org/10.1063/1.4717706 
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  • 2012 Journal Article
    ​ ​Dielectric spectra broadening as the signature of dipole-matrix interaction. II. Water in ionic solutions​
    Levy, E.; Puzenko, A.; Kaatze, U.; Ben Ishai, P. & Feldman, Y.​ (2012) 
    The Journal of Chemical Physics136(11) art. 114503​.​ DOI: https://doi.org/10.1063/1.3691183 
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  • 2012 Journal Article
    ​ ​Cross-linked biopolymer bundles: Cross-link reversibility leads to cooperative binding/unbinding phenomena​
    Vink, R. L. C. & Heussinger, C.​ (2012) 
    The Journal of Chemical Physics136(3) art. 035102​.​ DOI: https://doi.org/10.1063/1.3675832 
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  • 2012 Journal Article
    ​ ​Complexes of type C6H7+center dot L (L = N-2 and CO2) studied by explicitly correlated coupled cluster theory​
    Botschwina, P. & Oswald, R. B.​ (2012) 
    The Journal of Chemical Physics136(20) art. 204301​.​ DOI: https://doi.org/10.1063/1.4714347 
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  • 2012 Journal Article
    ​ ​Communication: Revised electron affinity of SF6 from kinetic data​
    Troe, J.; Miller, T. M. & Viggiano, A. A.​ (2012) 
    The Journal of Chemical Physics136(12) art. 121102​.​ DOI: https://doi.org/10.1063/1.3698170 
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  • 2012 Journal Article
    ​ ​Spectroscopy of 3, 4, 9, 10-perylenetetracarboxylic dianhydride (PTCDA) attached to rare gas samples: Clusters vs. bulk matrices. I. Absorption spectroscopy​
    Dvorak, M.; Mueller, M.; Knoblauch, T.; Buenermann, O.; Rydlo, A.; Minniberger, S. & Harbich, W. et al.​ (2012) 
    The Journal of Chemical Physics137(16) art. 164301​.​ DOI: https://doi.org/10.1063/1.4759443 
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  • 2012 Journal Article
    ​ ​Analysis by kinetic modeling of the temperature dependence of thermal electron attachment to CF3Br​
    Troe, J.; Miller, T. M.; Shuman, N. S. & Viggiano, A. A.​ (2012) 
    The Journal of Chemical Physics137(2) art. 024303​.​ DOI: https://doi.org/10.1063/1.4729369 
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  • 2012 Journal Article | 
    ​ ​On the determination of absolute vibrational excitation probabilities in molecule-surface scattering: Case study of NO on Au(111)​
    Cooper, R.; Li, Z.; Golibrzuch, K.; Bartels, C.; Rahinov, I.; Auerbach, D. J. & Wodtke, A. M.​ (2012) 
    The Journal of Chemical Physics137(6) art. 064705​.​ DOI: https://doi.org/10.1063/1.4738596 
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  • 2011 Journal Article
    ​ ​Cross-streamline migration of a semiflexible polymer in a pressure driven flow​
    Reddig, S. & Stark, H. ​ (2011) 
    The Journal of Chemical Physics135(16) pp. 165101​.​ DOI: https://doi.org/10.1063/1.3656070 
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  • 2011 Journal Article
    ​ ​Fluid phase separation inside a static periodic field: An effectively two-dimensional critical phenomenon​
    Vink, R. L. C.; Neuhaus, T. & Loewen, H.​ (2011) 
    The Journal of Chemical Physics134(20) art. 204907​.​ DOI: https://doi.org/10.1063/1.3582903 
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  • 2011 Journal Article
    ​ ​Communication: Bubbles, crystals, and laser-induced nucleation​
    Knott, B. C.; LaRue, J. L.; Wodtke, A. M.; Doherty, M. F. & Peters, B.​ (2011) 
    The Journal of Chemical Physics134(17) art. 171102​.​ DOI: https://doi.org/10.1063/1.3582897 
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  • 2011 Journal Article
    ​ ​Revisiting falloff curves of thermal unimolecular reactions​
    Troe, J. & Ushakov, V. G.​ (2011) 
    The Journal of Chemical Physics135(5) art. 054304​.​ DOI: https://doi.org/10.1063/1.3615542 
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  • 2011 Journal Article
    ​ ​Monte-Carlo simulation of ternary blends of block copolymers and homopolymers​
    Pike, D. Q.; Mueller, M. & de Pablo, J. J.​ (2011) 
    The Journal of Chemical Physics135(11) art. 114904​.​ DOI: https://doi.org/10.1063/1.3638175 
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  • 2011 Journal Article
    ​ ​Pressure and temperature dependence of dissociative and non-dissociative electron attachment to CF3: Experiments and kinetic modeling​
    Shuman, N. S.; Miller, T. M.; Friedman, J. F.; Viggiano, A. A.; Maergoiz, A. I. & Troe, J.​ (2011) 
    The Journal of Chemical Physics135(5) art. 054306​.​ DOI: https://doi.org/10.1063/1.3614471 
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  • 2011 Journal Article
    ​ ​Computational studies of the x-ray scattering properties of laser aligned stilbene​
    Debnarova, A.; Techert, S. & Schmatz, S.​ (2011) 
    The Journal of Chemical Physics134(5) art. 054302​.​ DOI: https://doi.org/10.1063/1.3523569 
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  • 2011 Journal Article
    ​ ​Electron attachment to POCl3. III. Measurement and kinetic modeling of branching fractions​
    Shuman, N. S.; Miller, T. M.; Viggiano, A. A. & Troe, J.​ (2011) 
    The Journal of Chemical Physics134(9) art. 094310​.​ DOI: https://doi.org/10.1063/1.3549139 
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  • 2011 Journal Article
    ​ ​Domain formation in membranes with quenched protein obstacles: Lateral heterogeneity and the connection to universality classes​
    Fischer, T. & Vink, R. L. C.​ (2011) 
    The Journal of Chemical Physics134(5) art. 055106​.​ DOI: https://doi.org/10.1063/1.3530587 
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  • 2011 Journal Article
    ​ ​Vibronic line shapes of PTCDA oligomers in helium nanodroplets​
    Roden, J.; Eisfeld, A.; Dvorak, M.; Bünermann, O. & Stienkemeier, F.​ (2011) 
    The Journal of Chemical Physics134(5) art. 054907​.​ DOI: https://doi.org/10.1063/1.3526749 
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  • 2011 Journal Article
    ​ ​Statics of polymer droplets on deformable surfaces​
    Leonforte, F. & Mueller, M.​ (2011) 
    The Journal of Chemical Physics135(21) art. 214703​.​ DOI: https://doi.org/10.1063/1.3663381 
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  • 2011 Journal Article
    ​ ​An incremental correlation approach to excited state energies based on natural transition/localized orbitals​
    Mata, R. A.   & Stoll, H.​ (2011) 
    The Journal of Chemical Physics134(3) art. 034122​.​ DOI: https://doi.org/10.1063/1.3522881 
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  • 2011 Journal Article
    ​ ​On the equilibrium structures of the complexes H2C3H+ center dot Ar and c-C3H3+ center dot Ar: Results of explicitly correlated coupled cluster calculations​
    Botschwina, P. & Oswald, R. B.​ (2011) 
    The Journal of Chemical Physics134(4) art. 044305​.​ DOI: https://doi.org/10.1063/1.3525466 
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  • 2011 Journal Article
    ​ ​Theory of crosslinked bundles of helical filaments: Intrinsic torques in self-limiting biopolymer assemblies​
    Heussinger, C.   & Grason, G. M.​ (2011) 
    The Journal of Chemical Physics135(3) art. 035104​.​ DOI: https://doi.org/10.1063/1.3610431 
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  • 2011 Journal Article
    ​ ​Communication: Where does the first water molecule go in imidazole?​
    Zischang, J.; Lee, J. J. & Suhm, M. A. ​ (2011) 
    The Journal of Chemical Physics135(6) art. 061102​.​ DOI: https://doi.org/10.1063/1.3624841 
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  • 2010 Journal Article
    ​ ​Spectroscopy of Cs attached to helium nanodroplets (vol 121, 8880, 2004)​
    Buenermann, O.; Mudrich, M.; Weidemueller, M. & Stienkemeier, F.​ (2010) 
    The Journal of Chemical Physics133(14) art. 149901​.​ DOI: https://doi.org/10.1063/1.3491040 
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  • 2010 Journal Article
    ​ ​Main phase transition in lipid bilayers: Phase coexistence and line tension in a soft, solvent-free, coarse-grained model​
    Hoemberg, M. & Mueller, M.​ (2010) 
    The Journal of Chemical Physics132(15) art. 155104​.​ DOI: https://doi.org/10.1063/1.3369005 
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  • 2010 Journal Article
    ​ ​Ab initio studies of ultrafast x-ray scattering of the photodissociation of iodine​
    Debnarova, A.; Techert, S. & Schmatz, S.​ (2010) 
    The Journal of Chemical Physics133(12) art. 124309​.​ DOI: https://doi.org/10.1063/1.3475567 
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  • 2010 Journal Article
    ​ ​Experimental and modeling study of thermal rate coefficients and cross sections for electron attachment to C-60​
    Viggiano, A. A.; Friedman, J. F.; Shuman, N. S.; Miller, T. M.; Schaffer, L. C. & Troe, J.​ (2010) 
    The Journal of Chemical Physics132(19) art. 194307​.​ DOI: https://doi.org/10.1063/1.3427530 
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  • 2010 Journal Article
    ​ ​Dynamical consequences of symmetry breaking in benzene and difluorobenzene​
    von Benten, R. S.; Liu, Y. & Abel, B.​ (2010) 
    The Journal of Chemical Physics133(13) art. 134306​.​ DOI: https://doi.org/10.1063/1.3497650 
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  • 2010 Journal Article
    ​ ​Communications: Observation of two classes of isomers of hydrated electrons in sodium-water clusters​
    Forck, R. M.; Dauster, I.; Schieweck, Y.; Zeuch, T.; Buck, U.; Oncak, M. & Slavicek, P.​ (2010) 
    The Journal of Chemical Physics132(22) art. 221102​.​ DOI: https://doi.org/10.1063/1.3439393 
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  • 2010 Journal Article
    ​ ​Sound-driven fluid dynamics in pressurized carbon dioxide​
    van Iersel, M. M.; Mettin, R.; Benes, N. E.; Schwarzer, D. & Keurentjes, J. T. F.​ (2010) 
    The Journal of Chemical Physics133(4) art. 044304​.​ DOI: https://doi.org/10.1063/1.3463444 
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  • 2010 Journal Article
    ​ ​Structural aspects in the dielectric properties of pentyl alcohols​
    Kaatze, U.; Behrends, R. & von Roden, K.​ (2010) 
    The Journal of Chemical Physics133(9) art. 094508​.​ DOI: https://doi.org/10.1063/1.3487524 
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  • 2010 Journal Article
    ​ ​Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations​
    Dieterich, J. M.; Werner, H.-J.; Mata, R. A. ; Metz, S. & Thiel, W.​ (2010) 
    The Journal of Chemical Physics132(3) art. 035101​.​ DOI: https://doi.org/10.1063/1.3280164 
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  • 2009 Journal Article
    ​ ​Nonequilibrium molecular dynamics simulations of vibrational energy relaxation of HOD in D2O​
    Kandratsenka, A.; Schroeder, J.; Schwarzer, D. & Vikhrenko, V. S.​ (2009) 
    The Journal of Chemical Physics130(17) art. 174507​.​ DOI: https://doi.org/10.1063/1.3126781 
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  • 2009 Journal Article
    ​ ​Theoretically informed coarse grain simulations of polymeric systems​
    Pike, D. Q.; Detcheverry, F. A.; Mueller, M. & de Pablo, J. J.​ (2009) 
    The Journal of Chemical Physics131(8) art. 084903​.​ DOI: https://doi.org/10.1063/1.3187936 
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  • 2009 Journal Article
    ​ ​Statics and dynamics of colloid-polymer mixtures near their critical point of phase separation: A computer simulation study of a continuous Asakura-Oosawa model​
    Zausch, J.; Virnau, P.; Binder, K.; Horbach, J. & Vink, R. L. C.​ (2009) 
    The Journal of Chemical Physics130(6) art. 064906​.​ DOI: https://doi.org/10.1063/1.3071197 
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  • 2009 Journal Article
    ​ ​Lambda-doublet specificity in the low-temperature capture of NO(X (2)Pi(1/2)) in low rotational states by C+ ions​
    Auzinsh, M.; Dashevskaya, E. I.; Litvin, I.; Nikitin, E. E. & Troe, J.​ (2009) 
    The Journal of Chemical Physics130(1) art. 014304​.​ DOI: https://doi.org/10.1063/1.3043365 
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  • 2009 Review
    ​ ​Coarse-grained models for fluids and their mixtures: Comparison of Monte Carlo studies of their phase behavior with perturbation theory and experiment​
    Mognetti, B. M.; Virnau, P.; Yelash, L.; Paul, W.; Binder, K.; Mueller, M.& MacDowell, L. G.​ (2009)
    The Journal of Chemical Physics, 130​(4).​
    Amer Inst Physics. DOI: https://doi.org/10.1063/1.3050353 
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  • 2009 Journal Article
    ​ ​Mesoscale hydrodynamic simulation of short polyelectrolytes in electric fields​
    Frank, S. & Winkler, R. G.​ (2009) 
    The Journal of Chemical Physics131(23) art. 234905​.​ DOI: https://doi.org/10.1063/1.3274681 
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  • 2009 Journal Article
    ​ ​Nucleation in A/B/AB blends: Interplay between microphase assembly and macrophase separation​
    Wang, J.; Mueller, M. & Wang, Z.​ (2009) 
    The Journal of Chemical Physics130(15) art. 154902​.​ DOI: https://doi.org/10.1063/1.3105340 
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  • 2009 Journal Article
    ​ ​Rotational effects in complex-forming bimolecular substitution reactions: A quantum-mechanical approach​
    Hennig, C. & Schmatz, S.​ (2009) 
    The Journal of Chemical Physics131(22) art. 224303​.​ DOI: https://doi.org/10.1063/1.3264684 
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  • 2009 Journal Article
    ​ ​Dissociative excitation transfer in the reaction of O-2(a(1)Delta(g)) with OH-(H2O)(1,2) clusters​
    Viggiano, A. A.; Midey, A.; Eyet, N.; Bierbaum, V. M. & Troe, J.​ (2009) 
    The Journal of Chemical Physics131(9) art. 094303​.​ DOI: https://doi.org/10.1063/1.3212839 
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  • 2009 Journal Article | 
    ​ ​Probing the stiffness of the simplest double hydrogen bond: The symmetric hydrogen bond modes of jet-cooled formic acid dimer​
    Xue, Z. & Suhm, M. A. ​ (2009) 
    The Journal of Chemical Physics131(5) art. 054301​.​ DOI: https://doi.org/10.1063/1.3191728 
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  • 2009 Journal Article
    ​ ​On the accuracy of thermionic electron emission models. I. Electron detachment from SF6-​
    Troe, J. ; Miller, T. M. & Viggiano, A. A.​ (2009) 
    The Journal of Chemical Physics130(24) art. 244303​.​ DOI: https://doi.org/10.1063/1.3149782 
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  • 2009 Journal Article
    ​ ​Bulk viscosity universality and scaling function near the binary liquid consolute point​
    Bhattacharjee, J. K.; Iwanowski, I. & Kaatze, U.​ (2009) 
    The Journal of Chemical Physics131(17) art. 174502​.​ DOI: https://doi.org/10.1063/1.3258279 
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  • 2009 Journal Article
    ​ ​Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: A sequential molecular dynamics/quantum mechanical approach​
    Mata, R. A. ; Costa Cabral, B. J.; Millot, C.; Coutinho, K. & Canuto, S.​ (2009) 
    The Journal of Chemical Physics130(1) pp. 014505​.​ DOI: https://doi.org/10.1063/1.3054184 
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  • 2009 Journal Article | 
    ​ ​The stiffness of a fully stretched polyethylene chain: A Raman jet spectroscopy extrapolation​
    Wassermann, T. N.; Thelemann, J.; Zielke, P. & Suhm, M. A. ​ (2009) 
    The Journal of Chemical Physics131(16) art. 161108​.​ DOI: https://doi.org/10.1063/1.3256221 
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  • 2008 Journal Article
    ​ ​Single-chain dynamics in a homogeneous melt and a lamellar microphase: A comparison between Smart Monte Carlo dynamics, slithering-snake dynamics, and slip-link dynamics​
    Mueller, M. & Daoulas, K. C.​ (2008) 
    The Journal of Chemical Physics129(16) art. 164906​.​ DOI: https://doi.org/10.1063/1.2997345 
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  • 2008 Journal Article
    ​ ​Nonadiabatic transitions between lambda-doubling states in the capture of a diatomic molecule by an ion​
    Auzinsh, M.; Dashevskaya, E. I.; Litvin, I.; Nikitin, E. E. & Troe, J.​ (2008) 
    The Journal of Chemical Physics128(18) art. 184304​.​ DOI: https://doi.org/10.1063/1.2913519 
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  • 2008 Journal Article
    ​ ​Matrix isolation IR spectroscopic and ab initio studies of C(3)N(-) and related species​
    Kolos, R.; Gronowski, M. & Botschwina, P.​ (2008) 
    The Journal of Chemical Physics128(15) art. 154305​.​ DOI: https://doi.org/10.1063/1.2902289 
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  • 2008 Journal Article
    ​ ​Calculating the free energy of self-assembled structures by thermodynamic integration​
    Mueller, M. & Daoulas, K. C.​ (2008) 
    The Journal of Chemical Physics128(2) art. 024903​.​ DOI: https://doi.org/10.1063/1.2818565 
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  • 2008 Journal Article
    ​ ​Experimental and theoretical investigation of electron attachment to SF(5)Cl​
    van Doren, J. M.; Miller, T. M.; Viggiano, A. A.; Spanel, P.; Smith, D.; Bopp, J. C. & Troe, J.​ (2008) 
    The Journal of Chemical Physics128(9) art. 094309​.​ DOI: https://doi.org/10.1063/1.2831767 
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  • 2008 Journal Article
    ​ ​Carbon chains of type C(2n+1)N(-) (n=2-6): A theoretical study of potential interstellar anions​
    Botschwina, P. & Oswald, R. B.​ (2008) 
    The Journal of Chemical Physics129(4) art. 044305​.​ DOI: https://doi.org/10.1063/1.2949093 
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  • 2008 Journal Article
    ​ ​Correlation regions within a localized molecular orbital approach​
    Mata, R. A. ; Werner, H.-J. & Schütz, M.​ (2008) 
    The Journal of Chemical Physics128(14) art. 144106​.​ DOI: https://doi.org/10.1063/1.2884725 
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  • 2008 Journal Article
    ​ ​Experimental and theoretical study of the ion-ion mutual neutralization reactions Ar++SFn- (n=6, 5, and 4)​
    Bopp, J. C.; Miller, T. M.; Viggiano, A. A. & Troe, J.​ (2008) 
    The Journal of Chemical Physics129(7) art. 074308​.​ DOI: https://doi.org/10.1063/1.2965130 
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  • 2008 Journal Article
    ​ ​Quantum capture, adiabatic channel, and classical trajectory study of the high pressure rate constant of the reaction H+O(2)-> HO(2) between 0 and 5000 K​
    Troe, J. & Ushakov, V. G.​ (2008) 
    The Journal of Chemical Physics128(20) art. 204307​.​ DOI: https://doi.org/10.1063/1.2917201 
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  • 2008 Journal Article
    ​ ​Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase​
    Mata, R. A. ; Werner, H.-J.; Thiel, S. & Thiel, W.​ (2008) 
    The Journal of Chemical Physics128(2) art. 025104​.​ DOI: https://doi.org/10.1063/1.2823055 
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  • 2008 Journal Article
    ​ ​Relaxation rate and scaling function of the critical system 3-methylpentane-nitroethane-cyclohexane​
    Iwanowski, I.; Mirzaev, S. Z. & Kaatzeb, U.​ (2008) 
    The Journal of Chemical Physics129(6) art. 064516​.​ DOI: https://doi.org/10.1063/1.2965521 
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  • 2008 Journal Article
    ​ ​Efficient prediction of thermodynamic properties of quadrupolar fluids from simulation of a coarse-grained model: The case of carbon dioxide​
    Mognetti, B. M.; Yelash, L.; Virnau, P.; Paul, W.; Binder, K.; Mueller, M. & MacDowell, L. G.​ (2008) 
    The Journal of Chemical Physics128(10) art. 104501​.​ DOI: https://doi.org/10.1063/1.2837291 
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  • 2008 Journal Article
    ​ ​Generating multichain configurations of an inhomogeneous melt from the knowledge of single-chain properties​
    Hoemberg, M. & Mueller, M.​ (2008) 
    The Journal of Chemical Physics128(22) art. 224911​.​ DOI: https://doi.org/10.1063/1.2939009 
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  • 2007 Journal Article
    ​ ​Estimation of absolute solvent and solvation shell entropies via permutation reduction​
    Reinhard, F.   & Grubmüller, H. ​ (2007) 
    The Journal of Chemical Physics126(1) art. 014102​.​ DOI: https://doi.org/10.1063/1.2400220 
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  • 2007 Journal Article
    ​ ​Low-energy electron attachment to SF(6). II. Temperature and pressure dependences of dissociative attachment​
    Troe, J.; Miller, T. M. & Viggiano, A. A.​ (2007) 
    The Journal of Chemical Physics127(24) art. 244304​.​ DOI: https://doi.org/10.1063/1.2804762 
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  • 2007 Journal Article
    ​ ​Low-energy electron attachment to SF(6). I. Kinetic modeling of nondissociative attachment​
    Troe, J.; Miller, T. M. & Viggiano, A. A.​ (2007) 
    The Journal of Chemical Physics127(24) art. 244303​.​ DOI: https://doi.org/10.1063/1.2804761 
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  • 2007 Journal Article
    ​ ​Calculated spectroscopic and electric properties of the alkali metal-ammonia complexes from K-n-NH3 to Fr-n-NH3 (n=0,+1)​
    Lim, I. S.; Botschwina, P.; Oswald, R. B.; Barone, V.; Stoll, H. & Schwerdtfeger, P.​ (2007) 
    The Journal of Chemical Physics127(10) art. 104313​.​ DOI: https://doi.org/10.1063/1.2749517 
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  • 2007 Journal Article
    ​ ​Hydrogen bonding lights up overtones in pyrazoles​
    Wassermann, T. N.; Rice, C. A.; Suhm, M. A.   & Luckhaus, D.​ (2007) 
    The Journal of Chemical Physics127(23) art. 234309​.​ DOI: https://doi.org/10.1063/1.2806181 
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  • 2007 Journal Article
    ​ ​Interpretation of the vibrational relaxation of H-2 in H-2 within the semiclassical effective mass approach​
    Dashevskaya, E. I.; Litvin, I.; Nikitin, E. E. & Troe, J.​ (2007) 
    The Journal of Chemical Physics127(11) art. 114317​.​ DOI: https://doi.org/10.1063/1.2766949 
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  • 2007 Journal Article
    ​ ​Hydrogen-bonded OH stretching modes of methanol clusters: A combined IR and Raman isotopomer study​
    Larsen, R. W.; Zielke, P. & Suhm, M. A. ​ (2007) 
    The Journal of Chemical Physics126(19) art. 194307​.​ DOI: https://doi.org/10.1063/1.2732745 
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  • 2007 Journal Article
    ​ ​Observation of a transition in the water-nanoparticle formation process at 167 K​
    Bauerecker, S.; Wargenau, A.; Schultze, M.; Kessler, T.; Tuckermann, R. & Reichardt, J.​ (2007) 
    The Journal of Chemical Physics126(13) art. 134711​.​ DOI: https://doi.org/10.1063/1.2713099 
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  • 2007 Journal Article
    ​ ​Shielding effects in polymer-polymer reactions. II. Reactions between linear and star-branched chains with up to six arms​
    Froehlich, M. G.; Vana, P. & Zifferer, G.​ (2007) 
    The Journal of Chemical Physics127(16) art. 164906​.​ DOI: https://doi.org/10.1063/1.2780167 
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  • 2007 Journal Article
    ​ ​Infrared spectroscopy of pyrrole-2-carboxaldehyde and its dimer: A planar beta-sheet peptide model?​
    Rice, C. A.; Dauster, I. & Suhm, M. A. ​ (2007) 
    The Journal of Chemical Physics126(13) art. 134313​.​ DOI: https://doi.org/10.1063/1.2715584 
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  • 2007 Journal Article
    ​ ​Low-energy electron attachment to SF(6). III. From thermal detachment to the electron affinity of SF(6)​
    Viggiano, A. A.; Miller, T. M.; Friedman, J. F. & Troe, J.​ (2007) 
    The Journal of Chemical Physics127(24) art. 244305​.​ DOI: https://doi.org/10.1063/1.2804764 
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  • 2006 Journal Article
    ​ ​Cooperative organic hydrogen bonds: The librational modes of cyclic methanol clusters​
    Larsen, R. W. & Suhm, M. A. ​ (2006) 
    The Journal of Chemical Physics125(15) art. 154314​.​ DOI: https://doi.org/10.1063/1.2358349 
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  • 2006 Journal Article
    ​ ​Collective Langevin dynamics of conformational motions in proteins​
    Lange, O. F. & Grubmüller, H. ​ (2006) 
    The Journal of Chemical Physics124(21) art. 214903​.​ DOI: https://doi.org/10.1063/1.2199530 
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  • 2006 Journal Article
    ​ ​Microscopic dynamics of thin hard rods​
    Otto, M.; Aspelmeier, T. & Zippelius, A. ​ (2006) 
    The Journal of Chemical Physics124(15) pp. 154907​.​ DOI: https://doi.org/10.1063/1.2186325 
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  • 2006 Journal Article
    ​ ​Ab initio treatment of time-resolved x-ray scattering: Application to the photoisomerization of stilbene​
    Debnarova, A.; Techert, S.   & Schmatz, S.​ (2006) 
    The Journal of Chemical Physics125(22) art. 224101​.​ DOI: https://doi.org/10.1063/1.2400231 
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  • 2006 Journal Article
    ​ ​Dynamic scaling of the critical binary mixture methanol-hexane​
    Iwanowski, I.; Sattarow, A.; Behrends, R.; Mirzaev, S. Z. & Kaatze, U.​ (2006) 
    The Journal of Chemical Physics124(14) art. 144505​.​ DOI: https://doi.org/10.1063/1.2179073 
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  • 2006 Journal Article
    ​ ​Dielectric properties of glycerol/water mixtures at temperatures between 10 and 50 degrees C​
    Behrends, R.; Fuchs, K.; Kaatze, U.; Hayashi, Y. & Feldman, Y.​ (2006) 
    The Journal of Chemical Physics124(14) art. 144512​.​ DOI: https://doi.org/10.1063/1.2188391 
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  • 2006 Journal Article
    ​ ​Single chain in mean field simulations: Quasi-instantaneous field approximation and quantitative comparison with Monte Carlo simulations​
    Daoulas, K. C. & Mueller, M.​ (2006) 
    The Journal of Chemical Physics125(18) art. 184904​.​ DOI: https://doi.org/10.1063/1.2364506 
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  • 2006 Journal Article
    ​ ​Hydrogen network fluctuations of associating liquids: Dielectric relaxation of ethylene glycol oligomers and their mixtures with water​
    Hanke, E.; von Roden, K. & Kaatze, U.​ (2006) 
    The Journal of Chemical Physics125(8) art. 084507​.​ DOI: https://doi.org/10.1063/1.2338315 
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  • 2006 Journal Article
    ​ ​Order-parameter-based Monte Carlo simulation of crystallization​
    Chopra, M.; Mueller, M. & de Pablo, J. J.​ (2006) 
    The Journal of Chemical Physics124(13) art. 134102​.​ DOI: https://doi.org/10.1063/1.2178324 
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  • 2006 Journal Article
    ​ ​Calculation of smooth potential energy surfaces using local electron correlation methods​
    Mata, R. A.   & Werner, H.-J.​ (2006) 
    The Journal of Chemical Physics125(18) art. 184110​.​ DOI: https://doi.org/10.1063/1.2364487 
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  • 2006 Journal Article
    ​ ​Adsorption of polymers on a brush: Tuning the order of the wetting phase transition​
    MacDowell, L. G. & Mueller, M.​ (2006) 
    The Journal of Chemical Physics124(8) art. 084907​.​ DOI: https://doi.org/10.1063/1.2172597 
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  • 2006 Journal Article
    ​ ​Critical behavior of 2,6-dimethylpyridine-water: Measurements of specific heat, dynamic light scattering, and shear viscosity​
    Mirzaev, S. Z.; Behrends, R.; Heimburg, T.; Haller, J. & Kaatze, U.​ (2006) 
    The Journal of Chemical Physics124(14) art. 144517​.​ DOI: https://doi.org/10.1063/1.2188396 
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  • 2006 Journal Article
    ​ ​Glassy correlations and microstructures in randomly cross-linked homopolymer blends​
    Wald, C.; Goldbart, P. M. & Zippelius, A. ​ (2006) 
    The Journal of Chemical Physics124(21) art. 214905​.​ DOI: https://doi.org/10.1063/1.2200697 
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  • 2006 Review
    ​ ​Critical fluctuations of the micellar triethylene glycol monoheptyl ether-water system​
    Haller, J.; Behrends, R.& Kaatze, U.​ (2006)
    The Journal of Chemical Physics, 124​(12).​
    Amer Inst Physics. DOI: https://doi.org/10.1063/1.2179424 
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  • 2006 Journal Article
    ​ ​Electron attachment to POCl3: Measurement and theoretical analysis of rate constants and branching ratios as a function of gas pressure and temperature, electron temperature, and electron energy​
    van Doren, J. M.; Friedman, J. F.; Miller, T. M.; Viggiano, A. A.; Denifl, S.; Scheier, P. & Mark, T. D. et al.​ (2006) 
    The Journal of Chemical Physics124(12) art. 124322​.​ DOI: https://doi.org/10.1063/1.2176613 
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  • 2005 Journal Article
    ​ ​Rates of complex formation in collisions of rotationally excited homonuclear diatoms with ions at very low temperatures: Application to hydrogen isotopes and hydrogen-containing ions​
    Dashevskaya, E. I.; Litvin, I.; Nikitin, E. E. & Troe, J.​ (2005) 
    The Journal of Chemical Physics122(18) art. 184311​.​ DOI: https://doi.org/10.1063/1.1889425 
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  • 2005 Journal Article
    ​ ​Gold cluster formation on a fullerene surface​
    Kroger, H.; Reinke, P.; Buttner, M. & Oelhafen, P.​ (2005) 
    The Journal of Chemical Physics123(11) art. 114706​.​ DOI: https://doi.org/10.1063/1.2018838 
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  • 2005 Journal Article
    ​ ​The effect of proton disorder on the structure of ice-Ih: A theoretical study​
    Kuo, J. L.; Klein, M. L. & Kuhs, W. F.​ (2005) 
    The Journal of Chemical Physics123(13) art. 134505​.​ DOI: https://doi.org/10.1063/1.2036971 
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  • 2005 Journal Article
    ​ ​Rheology of gelling polymers in the Zimm model​
    Lowe, H.; Mueller, P. & Zippelius, A. ​ (2005) 
    The Journal of Chemical Physics122(1) art. 014905​.​ DOI: https://doi.org/10.1063/1.1813433 
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  • 2005 Journal Article
    ​ ​Experimental and modeling study of the ion-molecule association reaction H3O++H2O(+M)-> H5O2+(+M)​
    Hamon, S.; Speck, T.; Mitchell, J.; Rowe, B. & Troe, J.​ (2005) 
    The Journal of Chemical Physics123(5) art. 054303​.​ DOI: https://doi.org/10.1063/1.1935520 
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  • 2005 Journal Article
    ​ ​Ion-molecule reactions in He-4 droplets: Flying nano-cryo-reactors​
    Farnik, M. & Toennies, J. P. ​ (2005) 
    The Journal of Chemical Physics122(1) art. 014307​.​ DOI: https://doi.org/10.1063/1.1815272 
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  • 2005 Journal Article
    ​ ​Quantum kinetic energy densities: An operational approach​
    Muga, J. G.; Seidel, D. & Hegerfeldt, G. C.​ (2005) 
    The Journal of Chemical Physics122(15) art. 154106​.​ DOI: https://doi.org/10.1063/1.1875052 
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  • 2005 Journal Article
    ​ ​Four-dimensional quantum study on exothermic complex-forming reactions: Cl-+CH3Br -> ClCH3+Br-​
    Hennig, C. & Schmatz, S.​ (2005) 
    The Journal of Chemical Physics122(23) art. 234307​.​ DOI: https://doi.org/10.1063/1.1924407 
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  • 2005 Journal Article
    ​ ​Four-mode quantum calculations of resonance states in complex-forming bimolecular reactions: Cl-+CH3Br​
    Schmatz, S.​ (2005) 
    The Journal of Chemical Physics122(23) art. 234306​.​ DOI: https://doi.org/10.1063/1.1924406 
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  • 2004 Journal Article
    ​ ​Quantum scattering and adiabatic channel treatment of the low-energy and low-temperature capture of a rotating quadrupolar molecule by an ion​
    Dashevskaya, E. I.; Litvin, I.; Nikitin, E. E. & Troe, J.​ (2004) 
    The Journal of Chemical Physics120(21) pp. 9989​-9997​.​ DOI: https://doi.org/10.1063/1.1724822 
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  • 2004 Journal Article
    ​ ​Kinetics of Ca2+ complexation with some carbohydrates in aqueous solutions​
    Baucke, E.; Behrends, R.; Fuchs, K.; Hagen, R. & Kaatze, U.​ (2004) 
    The Journal of Chemical Physics120(17) pp. 8118​-8124​.​ DOI: https://doi.org/10.1063/1.1690243 
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  • 2004 Journal Article
    ​ ​Critical fluctuations near the consolute point of n-pentanol-nitromethane. An ultrasonic spectrometry, dynamic light scattering, and shear viscosity study​
    Iwanowski, I.; Behrends, R. & Kaatze, U.​ (2004) 
    The Journal of Chemical Physics120(19) pp. 9192​-9198​.​ DOI: https://doi.org/10.1063/1.1703524 
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  • 2004 Journal Article
    ​ ​Sound attenuation, shear viscosity, and mutual diffusivity behavior in the nitroethane-cyclohexane critical mixture​
    Behrends, R.; Iwanowski, I.; Kosmowska, M.; Szala, A. & Kaatze, U.​ (2004) 
    The Journal of Chemical Physics121(12) pp. 5929​-5934​.​ DOI: https://doi.org/10.1063/1.1781614 
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  • 2004 Journal Article
    ​ ​Resonance spectrum and dissociation dynamics of ozone in the B-3(2) electronically excited state: Experiment and theory​
    Deppe, S. F.; Wachsmuth, U.; Abel, B.; Bittererova, M.; Grebenshchikov, S. Y.; Siebert, R. & Schinke, R.​ (2004) 
    The Journal of Chemical Physics121(11) pp. 5191​-5200​.​ DOI: https://doi.org/10.1063/1.1778381 
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  • 2004 Journal Article
    ​ ​Intramolecular energy transfer between oriented chromophores: High-resolution infrared spectroscopy of HCl trimer​
    Farnik, M. & Nesbitt, D. J.​ (2004) 
    The Journal of Chemical Physics121(24) pp. 12386​-12395​.​ DOI: https://doi.org/10.1063/1.1814102 
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  • 2004 Journal Article
    ​ ​Vibrational delocalization in ammonia aerosol particles​
    Jetzki, M.; Bonnamy, A. & Signorell, R.​ (2004) 
    The Journal of Chemical Physics120(24) pp. 11775​-11784​.​ DOI: https://doi.org/10.1063/1.1752889 
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  • 2004 Journal Article
    ​ ​Intermolecular interaction in an open-shell pi-bound cationic complex: IR spectrum and coupled cluster calculations for C2H2+-Ar​
    Dopfer, O.; Olkhov, R. V.; Mladenovic, M. & Botschwina, P.​ (2004) 
    The Journal of Chemical Physics121(4) pp. 1744​-1753​.​ DOI: https://doi.org/10.1063/1.1765091 
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  • 2004 Journal Article
    ​ ​Hybrid diatomics-in-molecules-based quantum mechanical/molecular mechanical approach applied to the modeling of structures and spectra of mixed molecular clusters Ar-n(HCl)(m) and Ar-n(HF)(m)​
    Bochenkova, A. V.; Suhm, M. A. ; Granovsky, A. A. & Nemukhin, A. V.​ (2004) 
    The Journal of Chemical Physics120(8) pp. 3732​-3743​.​ DOI: https://doi.org/10.1063/1.1642596 
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  • 2004 Journal Article
    ​ ​State-selected dynamics of the complex-forming bimolecular reaction Cl-+CH3Cl '-> ClCH3+Cl '(-): A four-dimensional quantum scattering study​
    Hennig, C. & Schmatz, S.​ (2004) 
    The Journal of Chemical Physics121(1) pp. 220​-236​.​ DOI: https://doi.org/10.1063/1.1756135 
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  • 2004 Journal Article
    ​ ​Conformational kinetics of disaccharides in aqueous solutions​
    Hagen, R. & Kaatze, U.​ (2004) 
    The Journal of Chemical Physics120(20) pp. 9656​-9664​.​ DOI: https://doi.org/10.1063/1.1701835 
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  • 2003 Journal Article
    ​ ​Verification of the vibrational exciton approach for CO2 and N2O nanoparticles​
    Signorell, R.​ (2003) 
    The Journal of Chemical Physics118(6) pp. 2707​-2715​.​ DOI: https://doi.org/10.1063/1.1531622 
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  • 2003 Journal Article
    ​ ​The influence of embedded atoms, molecules, and clusters on the lifetimes of electron bubbles in large He-4 droplets​
    Farnik, M. & Toennies, J. P.​ (2003) 
    The Journal of Chemical Physics118(9) pp. 4176​-4182​.​ DOI: https://doi.org/10.1063/1.1539851 
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  • 2003 Journal Article
    ​ ​Critical fluctuations in the domain structure of lipid membranes​
    Halstenberg, S.; Schrader, W.; Das, P.; Bhattacharjee, J. K. & Kaatze, U.​ (2003) 
    The Journal of Chemical Physics118(12) pp. 5683​-5691​.​ DOI: https://doi.org/10.1063/1.1555634 
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  • 2003 Journal Article
    ​ ​Four-mode calculation of resonance states of intermediate complexes in the S(N)2 reaction Cl-+CH3Cl '-> ClCH3+Cl '(-)​
    Schmatz, S. & Hauschildt, J.​ (2003) 
    The Journal of Chemical Physics118(10) pp. 4499​-4516​.​ DOI: https://doi.org/10.1063/1.1541626 
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  • 2003 Journal Article
    ​ ​Tunneling dynamics of the NH chromophore in NHD2 during and after coherent infrared excitation​
    Marquardt, R.; Quack, M.; Thanopulos, I. & Luckhaus, D.​ (2003) 
    The Journal of Chemical Physics118(2) pp. 643​-658​.​ DOI: https://doi.org/10.1063/1.1514577 
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  • 2003 Journal Article
    ​ ​Probing hydrogen bond potential surfaces for out-of-plane geometries: Near-infrared combination band torsional (v(6)) spectroscopy in (HCl)(2)​
    Farnik, M.; Davis, S. & Nesbitt, D. J.​ (2003) 
    The Journal of Chemical Physics118(22) pp. 10137​-10148​.​ DOI: https://doi.org/10.1063/1.1571822 
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  • 2003 Journal Article
    ​ ​Maximum likelihood trajectories from single molecule fluorescence resonance energy transfer experiments​
    Schröder, G. F. & Grubmüller, H. ​ (2003) 
    The Journal of Chemical Physics119(18) pp. 9920​-9924​.​ DOI: https://doi.org/10.1063/1.1616511 
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  • 2003 Journal Article
    ​ ​Millimeter-wave spectroscopy and coupled cluster calculations for a new phosphorus-carbon chain: HC5P​
    Bizzocchi, L.; Degli Esposti, C. & Botschwina, P.​ (2003) 
    The Journal of Chemical Physics119(1) pp. 170​-175​.​ DOI: https://doi.org/10.1063/1.1576380 
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  • 2003 Journal Article
    ​ ​C-60 bonding to graphite and boron nitride surfaces​
    Reinke, P.; Feldermann, H. & Oelhafen, P.​ (2003) 
    The Journal of Chemical Physics119(23) pp. 12547​-12552​.​ DOI: https://doi.org/10.1063/1.1625914 
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  • 2003 Journal Article
    ​ ​Collisional energy transfer probabilities of highly excited molecules from KCSI. III. Azulene: P(E ',E) and moments of energy transfer for energies up to 40 000 cm(-1) via self-calibrating experiments​
    Hold, U.; Lenzer, T.; Luther, K. & Symonds, A. C.​ (2003) 
    The Journal of Chemical Physics119(21) pp. 11192​-11211​.​ DOI: https://doi.org/10.1063/1.1622382 
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  • 2003 Journal Article
    ​ ​Scaling function of the critical binary mixture methanol-cyclohexane​
    Behrends, R.; Kaatze, U. & Schach, M.​ (2003) 
    The Journal of Chemical Physics119(15) pp. 7957​-7963​.​ DOI: https://doi.org/10.1063/1.1610448 
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  • 2003 Journal Article
    ​ ​The Ar-HCCCN van der Waals complex: Microwave spectroscopy and coupled cluster calculations​
    Huckauf, A.; Jager, W.; Botschwina, P. & Oswald, R. B.​ (2003) 
    The Journal of Chemical Physics119(15) pp. 7749​-7755​.​ DOI: https://doi.org/10.1063/1.1609978 
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  • 2003 Journal Article
    ​ ​On intervector angle descriptions and their numerical implementation for solving molecular problems​
    Mladenovic, M.​ (2003) 
    The Journal of Chemical Physics119(22) pp. 11513​-11525​.​ DOI: https://doi.org/10.1063/1.1623485 
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  • 2003 Journal Article
    ​ ​Microwave and ab initio studies of the internal rotation of ethylene in the Ar-ethylene and Ne-ethylene van der Waals complexes​
    Liu, Y. Q. & Jager, W.​ (2003) 
    The Journal of Chemical Physics119(16) pp. 8449​-8463​.​ DOI: https://doi.org/10.1063/1.1609974 
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  • 2003 Journal Article
    ​ ​Complex formation in binary propionic acid-triethylamine mixtures: A dielectric relaxation and titration study​
    Orzechowski, K.; Pajdowska, M.; Fuchs, K. & Kaatze, U.​ (2003) 
    The Journal of Chemical Physics119(16) pp. 8558​-8566​.​ DOI: https://doi.org/10.1063/1.1613635 
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  • 2003 Journal Article
    ​ ​Acidic protons before take-off: A comparative jet Fourier transform infrared study of small HCl- and HBr-solvent complexes​
    Farnik, M.; Weimann, M. & Suhm, M. A. ​ (2003) 
    The Journal of Chemical Physics118(22) pp. 10120​-10136​.​ DOI: https://doi.org/10.1063/1.1571525 
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  • 2003 Journal Article
    ​ ​A global electric dipole function of ammonia and isotopomers in the electronic ground state​
    Marquardt, R.; Quack, M.; Thanopulos, I. & Luckhaus, D.​ (2003) 
    The Journal of Chemical Physics119(20) pp. 10724​-10732​.​ DOI: https://doi.org/10.1063/1.1617272 
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  • 2003 Journal Article
    ​ ​The vibrational spectrum of HONO: Fully coupled 6D direct dynamics​
    Luckhaus, D.​ (2003) 
    The Journal of Chemical Physics118(19) pp. 8797​-8806​.​ DOI: https://doi.org/10.1063/1.1567713 
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  • 2003 Journal Article
    ​ ​Blinking molecules: Determination of photophysical parameters from the intensity correlation function​
    Hegerfeldt, G. C. & Seidel, D.​ (2003) 
    The Journal of Chemical Physics118(17) pp. 7741​-7746​.​ DOI: https://doi.org/10.1063/1.1563615 
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  • 2003 Journal Article
    ​ ​Low-temperature behavior of capture rate constants for inverse power potentials​
    Dashevskaya, E. I.; Maergoiz, A. I.; Troe, J.; Litvin, I. & Nikitin, E. E.​ (2003) 
    The Journal of Chemical Physics118(16) pp. 7313​-7320​.​ DOI: https://doi.org/10.1063/1.1562159 
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  • 2003 Journal Article
    ​ ​Molecular dynamics approach to vibrational energy relaxation: Quantum-classical versus purely classical nonequilibrium simulations​
    Neufeld, A. A.; Schwarzer, D.; Schroeder, J. & Troe, J.​ (2003) 
    The Journal of Chemical Physics119(5) pp. 2502​-2512​.​ DOI: https://doi.org/10.1063/1.1587125 
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  • 2003 Journal Article
    ​ ​A monomers-in-dimers model for carboxylic acid dimers​
    Emmeluth, C.; Suhm, M. A.   & Luckhaus, D.​ (2003) 
    The Journal of Chemical Physics118(5) pp. 2242​-2255​.​ DOI: https://doi.org/10.1063/1.1532339 
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  • 2002 Journal Article
    ​ ​The binary system triethylamine-water near its critical consolute point: An ultrasonic spectrometry, dynamic light scattering, and shear viscosity study​
    Behrends, R.; Telgmann, T. & Kaatze, U.​ (2002) 
    The Journal of Chemical Physics117(21) pp. 9828​-9837​.​ DOI: https://doi.org/10.1063/1.1517609 
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  • 2002 Journal Article
    ​ ​The p-T dependency of the ice II crystal structure and the effect of helium inclusion​
    Lobban, C.; Finney, J. L. & Kuhs, W. F.​ (2002) 
    The Journal of Chemical Physics117(8) pp. 3928​-3934​.​ DOI: https://doi.org/10.1063/1.1495837 
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  • 2002 Journal Article
    ​ ​The competition between hydrogen bonding and chemical change in carbohydrate nanoparticles​
    Jetzki, M. & Signorell, R.​ (2002) 
    The Journal of Chemical Physics117(17) pp. 8063​-8073​.​ DOI: https://doi.org/10.1063/1.1510744 
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  • 2002 Journal Article
    ​ ​Experimental and theoretical study of the ion-molecule association reaction NH4++NH3(+M)-> N2H7+(+M)​
    Hamon, S.; Speck, T.; Mitchell, J.; Rowe, B. R. & Troe, J.​ (2002) 
    The Journal of Chemical Physics117(6) pp. 2557​-2567​.​ DOI: https://doi.org/10.1063/1.1491409 
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  • 2002 Journal Article
    ​ ​Resonances in S(N)2 reactions: Two-mode quantum calculations for Cl-+CH3Br on a coupled-cluster potential energy surface​
    Schmatz, S.; Botschwina, P.; Hauschildt, J. & Schinke, R.​ (2002) 
    The Journal of Chemical Physics117(21) pp. 9710​-9718​.​ DOI: https://doi.org/10.1063/1.1516799 
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  • 2002 Journal Article
    ​ ​Dynamical heterogeneities below the glass transition​
    Vollmayr-Lee, K.; Kob, W.; Binder, K. & Zippelius, A. ​ (2002) 
    The Journal of Chemical Physics116(12) pp. 5158​-5166​.​ DOI: https://doi.org/10.1063/1.1453962 
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  • 2002 Journal Article
    ​ ​Double-resonance overtone photofragment spectroscopy of trans-HONO. II. State- and time-resolved dissociation and OH-product state distributions​
    Reiche, F.; Abel, B.; Beck, R. D. & Rizzo, T. R.​ (2002) 
    The Journal of Chemical Physics116(23) pp. 10267​-10276​.​ DOI: https://doi.org/10.1063/1.1471236 
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  • 2002 Journal Article
    ​ ​Predicting unimolecular chemical reactions: Chemical flooding​
    Müller, E. M.; Meijere, A. de   & Grubmüller, H. ​ (2002) 
    The Journal of Chemical Physics116(3) pp. 897​-905​.​ DOI: https://doi.org/10.1063/1.1427722 
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  • 2002 Journal Article
    ​ ​Hydrophobic hydration and concentration fluctuations in aqueous solutions of urea derivatives. Evidence from dielectric and ultrasonic spectrometry​
    Kaatze, U. & Rupprecht, A.​ (2002) 
    The Journal of Chemical Physics117(10) pp. 4936​-4939​.​ DOI: https://doi.org/10.1063/1.1497634 
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  • 2002 Journal Article
    ​ ​The anionic complex Cl-center dot center dot center dot HCCH: Results of large-scale coupled cluster calculations​
    Botschwina, P. & Oswald, R. B.​ (2002) 
    The Journal of Chemical Physics117(10) pp. 4800​-4802​.​ DOI: https://doi.org/10.1063/1.1497643 
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  • 2002 Journal Article
    ​ ​Classical trajectory and statistical adiabatic channel study of the dynamics of capture and unimolecular bond fission. VI. Properties of transitional modes and specific rate constants k(E,J)​
    Maergoiz, A. I.; Nikitin, E. E.; Troe, J. & Ushakov, V. G.​ (2002) 
    The Journal of Chemical Physics117(9) pp. 4201​-4213​.​ DOI: https://doi.org/10.1063/1.1496463 
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  • 2002 Journal Article
    ​ ​Rovibrational calculations for CH3+-Rg (Rg=He,Ne): The prototype disk-and-ball dimer​
    Dopfer, O. & Luckhaus, D.​ (2002) 
    The Journal of Chemical Physics116(3) pp. 1012​-1021​.​ DOI: https://doi.org/10.1063/1.1421614 
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  • 2002 Journal Article
    ​ ​Dielectric spectra of mono- and disaccharide aqueous solutions​
    Fuchs, K. & Kaatze, U.​ (2002) 
    The Journal of Chemical Physics116(16) pp. 7137​-7144​.​ DOI: https://doi.org/10.1063/1.1463426 
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  • 2002 Journal Article
    ​ ​Relaxation dynamics of deuterated formyl and isoformyl cations​
    Wester, R.; Hechtfischer, U.; Knoll, L.; Lange, M.; Levin, J.; Scheffel, M. & Schwalm, D. et al.​ (2002) 
    The Journal of Chemical Physics116(16) pp. 7000​-7011​.​ DOI: https://doi.org/10.1063/1.1461812 
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  • 2002 Journal Article
    ​ ​Chair-chair conformational flexibility, pseudorotation, and exocyclic group isomerization of monosaccharides in water​
    Polacek, R.; Stenger, J. & Kaatze, U.​ (2002) 
    The Journal of Chemical Physics116(7) pp. 2973​-2982​.​ DOI: https://doi.org/10.1063/1.1436123 
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  • 2002 Journal Article
    ​ ​Ab initio theory and rotational spectra of linear carbon chains SiCnS​
    Botschwina, P.; Sanz, M. E.; McCarthy, M. C. & Thaddeus, P.​ (2002) 
    The Journal of Chemical Physics116(24) pp. 10719​-10729​.​ DOI: https://doi.org/10.1063/1.1473807 
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  • 2002 Journal Article
    ​ ​Surface modification of C-60 by ion irradiation studied with photoelectron spectroscopy​
    Reinke, P. & Oelhafen, P.​ (2002) 
    The Journal of Chemical Physics116(22) pp. 9850​-9855​.​ DOI: https://doi.org/10.1063/1.1476320 
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  • 2002 Journal Article
    ​ ​In situ structural properties of N-2-, O-2-, and air-clathrates by neutron diffraction​
    Chazallon, B. & Kuhs, W. F.​ (2002) 
    The Journal of Chemical Physics117(1) pp. 308​-320​.​ DOI: https://doi.org/10.1063/1.1480861 
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  • 2002 Journal Article
    ​ ​Experimental and theoretical investigation of microsolvation of Na+-ions in the gas phase by high resolution mass spectrometry and global cluster geometry optimization​
    Hartke, B.; Charvat, A.; Reich, M. & Abel, B.​ (2002) 
    The Journal of Chemical Physics116(9) pp. 3588​-3600​.​ DOI: https://doi.org/10.1063/1.1436109 
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  • 2001 Journal Article
    ​ ​Specific rate constants k(E, J) for the dissociation of NO2. II. Linewidths of rotationally selected NO2 near to the dissociation threshold​
    Abel, B.; Lange, N. & Troe, J.​ (2001) 
    The Journal of Chemical Physics115(14) pp. 6531​-6537​.​ DOI: https://doi.org/10.1063/1.1398306 
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  • 2001 Journal Article
    ​ ​Theoretical studies of the HO+O double left right arrow HO2 double left right arrow H+O-2 reaction. II. Classical trajectory calculations on an ab initio potential for temperatures between 300 and 5000 K​
    Troe, J. & Ushakov, V. G.​ (2001) 
    The Journal of Chemical Physics115(8) pp. 3621​-3628​.​ DOI: https://doi.org/10.1063/1.1388201 
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  • 2001 Journal Article
    ​ ​Specific rate constants k(E, J) for the dissociation of NO2. I. Time-resolved study of rotational dependencies​
    Abel, B.; Kirmse, B.; Troe, J. & Schwarzer, D.​ (2001) 
    The Journal of Chemical Physics115(14) pp. 6522​-6530​.​ DOI: https://doi.org/10.1063/1.1398305 
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  • 2001 Journal Article
    ​ ​High-resolution photoelectron spectroscopic study of the first electronic states of Kr-2(+)​
    Signorell, R.; Hollenstein, U. & Merkt, F.​ (2001) 
    The Journal of Chemical Physics114(22) pp. 9840​-9851​.​ DOI: https://doi.org/10.1063/1.1370939 
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  • 2001 Journal Article
    ​ ​Measurement and theoretical simulation of the HCCO- anion photoelectron spectrum​
    Schafer-Bung, B.; Engels, B.; Taylor, T. R.; Neumark, D. M.; Botschwina, P. & Peric, M.​ (2001) 
    The Journal of Chemical Physics115(4) pp. 1777​-1788​.​
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  • 2001 Journal Article
    ​ ​The structure and dynamics of doubly occupied Ar hydrate​
    Itoh, H.; Tse, J. S. & Kawamura, K.​ (2001) 
    The Journal of Chemical Physics115(20) pp. 9414​-9420​.​ DOI: https://doi.org/10.1063/1.1414378 
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  • 2001 Journal Article
    ​ ​Dielectric relaxation of hydrogen bonded liquids: Mixtures of monohydric alcohols with n-alkanes​
    Schwerdtfeger, S.; Kohler, F.; Pottel, R. & Kaatze, U.​ (2001) 
    The Journal of Chemical Physics115(9) pp. 4186​-4194​.​ DOI: https://doi.org/10.1063/1.1389293 
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  • 2001 Journal Article
    ​ ​Symmetry specificity in the unimolecular decay of the Cl-center dot center dot center dot CH3Cl complex: Two-mode quantum calculations on a coupled-cluster [CCSD(T)] potential energy surface​
    Schmatz, S.; Botschwina, P.; Hauschildt, J. & Schinke, R.​ (2001) 
    The Journal of Chemical Physics114(12) pp. 5233​-5245​.​ DOI: https://doi.org/10.1063/1.1350902 
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  • 2000 Journal Article
    ​ ​Rovibrational Hamiltonians for general polyatomic molecules in spherical polar parametrization. III. Global vs local axis system and angular coordinates​
    Mladenovic, M.​ (2000) 
    The Journal of Chemical Physics113(23) art. PII [S0021-9606(00)00445-1]​.​
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  • 2000 Journal Article
    ​ ​Rovibrational Hamiltonians for general polyatomic molecules in spherical polar parametrization. I. Orthogonal representations​
    Mladenovic, M.​ (2000) 
    The Journal of Chemical Physics112(3) pp. 1070​-1081​.​
    Details  WoS 
  • 2000 Journal Article
    ​ ​Rovibrational Hamiltonians for general polyatomic molecules in spherical polar parametrization. II. Nonorthogonal descriptions of internal molecular geometry​
    Mladenovic, M.​ (2000) 
    The Journal of Chemical Physics112(3) pp. 1082​-1095​.​
    Details  WoS 
  • 2000 Journal Article
    ​ ​The structure and ordering of ices III and V​
    Lobban, C.; Finney, J. L. & Kuhs, W. F.​ (2000) 
    The Journal of Chemical Physics112(16) pp. 7169​-7180​.​ DOI: https://doi.org/10.1063/1.481282 
    Details  DOI  WoS 
  • 2000 Journal Article
    ​ ​Solid effect in the electron spin dressed state: A new approach for dynamic nuclear polarization​
    Weis, V.; Bennati, M. ; Rosay, M. & Griffin, R. G.​ (2000) 
    The Journal of Chemical Physics113(16) pp. 6795​-6802​.​ DOI: https://doi.org/10.1063/1.1310599 
    Details  DOI 
  • 2000 Review
    ​ ​The reaction of benzene with a ground state carbon atom, C(P-3(j))​
    Bettinger, H. F.; Schleyer, P. V.; Schaefer, H. F.; Schreiner, P. R.; Kaiser, R. I.& Lee, Y. T.​ (2000)
    The Journal of Chemical Physics, 113​(10) pp. 4250​-4264​.​
    Amer Inst Physics. DOI: https://doi.org/10.1063/1.1286300 
    Details  DOI  WoS 
  • 2000 Review
    ​ ​Statistical rate theory for the HO+O double left right arrow HO2 double left right arrow H+O-2 reaction system: SACM/CT calculations between 0 and 5000 K​
    Harding, L. B.; Maergoiz, A. I.; Troe, J.& Ushakov, V. G.​ (2000)
    The Journal of Chemical Physics, 113​(24) pp. 11019​-11034​.​
    Amer Inst Physics. DOI: https://doi.org/10.1063/1.1314374 
    Details  DOI  WoS 
  • 2000 Journal Article
    ​ ​Millimeter-wave spectroscopy and coupled cluster calculations for NCCP​
    Bizzocchi, L.; Esposti, C. D. & Botschwina, P.​ (2000) 
    The Journal of Chemical Physics113(4) art. PII [S0021-9606(00)00928-4]​.​ DOI: https://doi.org/10.1063/1.481934 
    Details  DOI  WoS 
  • 2000 Journal Article
    ​ ​Collisional energy transfer probabilities of highly excited molecules from kinetically controlled selective ionization (KCSI). I. The KCSI technique: Experimental approach for the determination of P(E-',E) in the quasicontinuous energy range​
    Hold, U.; Lenzer, T.; Luther, K.; Reihs, K. & Symonds, A. C.​ (2000) 
    The Journal of Chemical Physics112(9) pp. 4076​-4089​.​ DOI: https://doi.org/10.1063/1.480957 
    Details  DOI  WoS 
  • 2000 Journal Article
    ​ ​Collisional energy transfer probabilities of highly excited molecules from kinetically controlled selective ionization (KCSI). II. The collisional relaxation of toluene: P(E ',E) and moments of energy transfer for energies up to 50 000 cm(-1)​
    Lenzer, T.; Luther, K.; Reihs, K. & Symonds, A. C.​ (2000) 
    The Journal of Chemical Physics112(9) pp. 4090​-4110​.​ DOI: https://doi.org/10.1063/1.480958 
    Details  DOI  WoS 
  • 2000 Journal Article
    ​ ​Theoretical study of the Jahn-Teller effect in (X)over-tilde E-2 CH3O​
    Hoper, U.; Botschwina, P. & Koppel, H.​ (2000) 
    The Journal of Chemical Physics112(9) pp. 4132​-4142​.​
    Details  WoS 
  • 2000 Journal Article
    ​ ​Double-resonance overtone photofragment spectroscopy of trans-HONO. I. Spectroscopy and intramolecular dynamics​
    Reiche, F.; Abel, B.; Beck, R. D. & Rizzo, T. R.​ (2000) 
    The Journal of Chemical Physics112(20) art. PII [S0021-9606(00)00320-2]​.​ DOI: https://doi.org/10.1063/1.481502 
    Details  DOI  WoS 
  • 2000 Journal Article
    ​ ​The nu(1) and nu(2) bands of Ar center dot center dot center dot HN2+: A joint theoretical/experimental study​
    Botschwina, P.; Oswald, R. B.; Linnartz, H. & Verdes, D.​ (2000) 
    The Journal of Chemical Physics113(7) pp. 2736​-2740​.​ DOI: https://doi.org/10.1063/1.1305263 
    Details  DOI  WoS 
  • 2000 Journal Article
    ​ ​Structures of the linear silicon carbides SiC4 and SiC6: Isotopic substitution and Ab Initio theory​
    Gordon, V. D.; Nathan, E. S.; Apponi, A. J.; McCarthy, M. C.; Thaddeus, P. & Botschwina, P.​ (2000) 
    The Journal of Chemical Physics113(13) art. PII [S0021-9606(00)01537-3]​.​ DOI: https://doi.org/10.1063/1.1290126 
    Details  DOI  WoS 
  • 1999 Journal Article
    ​ ​A new six-dimensional analytical potential up to chemically significant energies for the electronic ground state of hydrogen peroxide​
    Kuhn, B.; Rizzo, T. R.; Luckhaus, D.; Quack, M. & Suhm, M. A. ​ (1999) 
    The Journal of Chemical Physics111(6) pp. 2565​-2587​.​ DOI: https://doi.org/10.1063/1.479534 
    Details  DOI 
  • 1998 Journal Article
    ​ ​HF dimer: Empirically refined analytical potential energy and dipole hypersurfaces from ab initio calculations​
    Klopper, W.; Quack, M. & Suhm, M. A. ​ (1998) 
    The Journal of Chemical Physics108(24) pp. 10096​-10115​.​ DOI: https://doi.org/10.1063/1.476470 
    Details  DOI 
  • 1996 Journal Article
    ​ ​Zero‐field‐splitting and π‐electron spin densities in the lowest excited triplet state of oligothiophenes​
    Bennati, M. ; Németh, K.; Surján, P. R. & Mehring, M.​ (1996) 
    The Journal of Chemical Physics105(11) pp. 4441​-4447​.​ DOI: https://doi.org/10.1063/1.472296 
    Details  DOI 
  • 1996 Journal Article
    ​ ​Breaking symmetry with hydrogen bonds: Vibrational predissociation and isomerization dynamics in HF–DF and DF–HF isotopomers​
    Farrell, J. T.; Suhm, M. A.   & Nesbitt, D. J.​ (1996) 
    The Journal of Chemical Physics104(23) pp. 9313​-9331​.​ DOI: https://doi.org/10.1063/1.471677 
    Details  DOI 
  • 1995 Journal Article
    ​ ​Electron paramagnetic resonance lineshape analysis of the photoexcited triplet state of C 60 in frozen solution. Exchange narrowing and dynamic Jahn–Teller effect​
    Bennati, M. ; Grupp, A. & Mehring, M.​ (1995) 
    The Journal of Chemical Physics102(24) pp. 9457​-9464​.​ DOI: https://doi.org/10.1063/1.468814 
    Details  DOI 
  • 1994 Journal Article
    ​ ​Molecular dynamics of conformational substates for a simplified protein model​
    Grubmüller, H.   & Tavan, P.​ (1994) 
    The Journal of Chemical Physics101(6) pp. 5047​-5057​.​ DOI: https://doi.org/10.1063/1.467427 
    Details  DOI 
  • 1994 Journal Article | Research Paper
    ​ ​Dipole moment function and equilibrium structure of methane in an analytical, anharmonic nine‐dimensional potential surface related to experimental rotational constants and transition moments by quantum Monte Carlo calculations​
    Hollenstein, H.; Marquardt, R. R.; Quack, M. & Suhm, M. A. ​ (1994) 
    The Journal of Chemical Physics101(5) pp. 3588​-3602​.​ DOI: https://doi.org/10.1063/1.467544 
    Details  DOI 
  • 1993 Journal Article
    ​ ​High‐resolution infrared spectroscopy of DF trimer: A cyclic ground state structure and DF stretch induced intramolecular vibrational coupling​
    Suhm, M. A. ; Farrell, J. T.; Ashworth, S. H. & Nesbitt, D. J.​ (1993) 
    The Journal of Chemical Physics98(7) pp. 5985​-5989​.​ DOI: https://doi.org/10.1063/1.464860 
    Details  DOI 
  • 1992 Journal Article | Research Paper
    ​ ​High resolution 1.3 μm overtone spectroscopy of HF dimer in a slit jet: K a =0←0 and K a =1←0 subbands of v acc =2←0​
    Suhm, M. A. ; Farrell, J. T.; McIlroy, A. & Nesbitt, D. J.​ (1992) 
    The Journal of Chemical Physics97(8) pp. 5341​-5354​.​ DOI: https://doi.org/10.1063/1.463794 
    Details  DOI 
  • 1991 Journal Article
    ​ ​Potential energy surfaces, quasiadiabatic channels, rovibrational spectra, and intramolecular dynamics of (HF) 2 and its isotopomers from quantum Monte Carlo calculations​
    Quack, M. & Suhm, M. A. ​ (1991) 
    The Journal of Chemical Physics95(1) pp. 28​-59​.​ DOI: https://doi.org/10.1063/1.461486 
    Details  DOI 
  • 1991 Journal Article
    ​ ​Anisotropic molecular reorientation of liquid benzene revisited. A study using 13 C magnetic relaxation through chemical shift anisotropy and spin rotation​
    Dölle, A.; Suhm, M. A.   & Weingärtner, H.​ (1991) 
    The Journal of Chemical Physics94(5) pp. 3361​-3365​.​ DOI: https://doi.org/10.1063/1.459759 
    Details  DOI 
  • 1988 Journal Article
    ​ ​Study of the transition state region in the Cl+HCl reaction by photoelectron spectroscopy of ClHCl−​
    Metz, R. B.; Kitsopoulos, T. ; Weaver, A. & Neumark, D. M.​ (1988) 
    The Journal of Chemical Physics88(2) pp. 1463​-1465​.​ DOI: https://doi.org/10.1063/1.454218 
    Details  DOI 
  • 1986 Journal Article | Research Paper
    ​ ​CORRELATION OF CONNECTED TRANSITIONS BY TWO-DIMENSIONAL NMR-SPECTROSCOPY​
    Griesinger, C. ; Sørensen, O. W. & ERNST, R. R.​ (1986) 
    The Journal of Chemical Physics85(12) pp. 6837​-6852​.​ DOI: https://doi.org/10.1063/1.451421 
    Details  DOI  WoS 

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