The Journal of Chemical Physics

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  • 2023 | Journal Article
    ​ ​Caspers J, Ditz N, Krishna Kumar K, Ginot F, Bechinger C, Fuchs M, et al. ​How are mobility and friction related in viscoelastic fluids?​. ​​The Journal of Chemical Physics. ​2023;​158​(2). ​doi:10.1063/5.0129639. 
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  • 2023 | Journal Article
    ​ ​Akaberian M, Thewes FC, Sollich P, Krüger M. ​Nonequilibrium mixture dynamics: A model for mobilities and its consequences​. ​​The Journal of Chemical Physics. ​2023;​158​(21). ​doi:10.1063/5.0147206. 
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  • 2023 | Journal Article
    ​ ​Reilly CS, Floß P, Chen, Bo-Jung, Auerbach DJ, Beck RD. ​Quantum state-resolved methane scattering from Ni(111) and NiO(111) by bolometer infrared laser tagging: The effect of surface oxidation​. ​​The Journal of Chemical Physics. ​2023;​158​(21). ​doi:10.1063/5.0150009. 
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  • 2023 | Journal Article
    ​ ​Basuroy K, Velazquez-Garcia JJ, Storozhuk D, Henning R, Gosztola DJ, Thekku Veedu S, et al. ​Axial vs equatorial: Capturing the intramolecular charge transfer state geometry in conformational polymorphic crystals of a donor–bridge–acceptor dyad in nanosecond-time-scale​. ​​The Journal of Chemical Physics. ​2023;​158​(5). ​doi:10.1063/5.0134792. 
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  • 2022 | Journal Article
    ​ ​Müller M. ​Memory in the relaxation of a polymer density modulation​. ​​The Journal of Chemical Physics. ​2022;​156​(12):​​124902​. ​doi:10.1063/5.0084602. 
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  • 2022 | Journal Article
    ​ ​Lavergne FA, Sollich P, Trappe V. ​Delayed elastic contributions to the viscoelastic response of foams​. ​​The Journal of Chemical Physics. ​2022;​156​(15):​​154901​. ​doi:10.1063/5.0085773. 
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  • 2022 | Journal Article | Erratum
    ​ ​Schwarzer M, Toennies JP. ​Erratum: “Accurate semiempirical potential energy curves for the a 3 Σ + -state of NaCs, KCs, and RbCs” [J. Chem. Phys. 154, 154304 (2021)]​. ​​The Journal of Chemical Physics. ​2022;​156​(6):​​069903​. ​doi:10.1063/5.0085404. 
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  • 2022 | Journal Article | Research Paper
    ​ ​Enderlein J, Sakhapov D, Gregor I, Croci M, Karedla N. ​Modeling charge separation in charged nanochannels for single-molecule electrometry​. ​​The Journal of Chemical Physics. ​2022;​156​(10):​​105104​. ​doi:10.1063/5.0074732. 
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  • 2022 | Journal Article
    ​ ​ten Brink M, Gräber S, Hopjan M, Jansen D, Stolpp J, Heidrich-Meisner F, et al. ​Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods​. ​​The Journal of Chemical Physics. ​2022;​156​(23). ​doi:10.1063/5.0092063. 
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  • 2022 | Journal Article
    ​ ​Herbold M, Behler J. ​A Hessian-based assessment of atomic forces for training machine learning interatomic potentials​. ​​The Journal of Chemical Physics. ​2022;​156​(11):​​114106​. ​doi:10.1063/5.0082952. 
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  • 2022 | Journal Article
    ​ ​Dinu DF, Tschöpe M, Schröder B, Liedl KR, Rauhut G. ​Determination of spectroscopic constants from rovibrational configuration interaction calculations​. ​​The Journal of Chemical Physics. ​2022;​157​(15):​​154107​. ​doi:10.1063/5.0116018. 
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  • 2022 | Journal Article
    ​ ​Yasuda K, Ishimoto K, Kobayashi A, Lin, Li-Shing, Sou I, Hosaka Y, et al. ​Time-correlation functions for odd Langevin systems​. ​​The Journal of Chemical Physics. ​2022;​157​(9). ​doi:10.1063/5.0095969. 
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  • 2022 | Journal Article | With Fulltext​ | 
    ​ ​Steffen D, Schneider L, Müller M, Rottler J. ​Molecular simulations and hydrodynamic theory of nonlocal shear-stress correlations in supercooled fluids​. ​​The Journal of Chemical Physics. ​2022;​157​(6). ​doi:10.1063/5.0098265. 
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  • 2022 | Journal Article | With Fulltext​ | 
    ​ ​Rohrbach PB, Kobayashi H, Scheichl R, Wilding NB, Jack RL. ​Multilevel simulation of hard-sphere mixtures​. ​​The Journal of Chemical Physics. ​2022;​157​(12). ​doi:10.1063/5.0102875. 
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  • 2021 | Journal Article | Research Paper
    ​ ​Basuroy K, de J. Velazquez-Garcia J, Storozhuk D, Gosztola DJ, Veedu ST, Techert S. ​Ultrafast sorting: Excimeric π – π stacking distinguishes pyrene-N-methylacetamide isomers on the ultrafast time scale​. ​​The Journal of Chemical Physics. ​2021;​155​(23):​​234304​. ​doi:10.1063/5.0072785. 
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  • 2021 | Journal Article
    ​ ​Jain R, Ginot F, Berner J, Bechinger C, Krüger M. ​Two step micro-rheological behavior in a viscoelastic fluid​. ​​The Journal of Chemical Physics. ​2021;​154​(18):​​184904​. ​doi:10.1063/5.0048320. 
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  • 2021 | Journal Article
    ​ ​Daly S, Weske S, Mravak A, Krstić M, Kulesza A, Antoine R, et al. ​Phenyl argentate aggregates [Ag n Ph n + 1 ] − (n = 2–8): Models for the self-assembly of atom-precise polynuclear organometallics​. ​​The Journal of Chemical Physics. ​2021;​154​(22):​​224301​. ​doi:10.1063/5.0052697. 
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  • 2021 | Journal Article | Research Paper
    ​ ​Lecroart L, Hertl N, Dorenkamp Y, Jiang H, Kitsopoulos TN, Kandratsenka A, et al. ​Adsorbate modification of electronic nonadiabaticity: H atom scattering from p (2 × 2) O on Pt(111)​. ​​The Journal of Chemical Physics. ​2021;​155​(3):​​034702​. ​doi:10.1063/5.0058789. 
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  • 2021 | Journal Article
    ​ ​Zantop AW, Stark H. ​Multi-particle collision dynamics with a non-ideal equation of state. I​. ​​The Journal of Chemical Physics. ​2021;​154​(2):​​024105​. ​doi:10.1063/5.0037934. 
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  • 2021 | Journal Article
    ​ ​Lu T, Obenchain DA, Zhang J, Grabow, Jens-Uwe, Feng G. ​Van der Waals interactions of the disulfide bond revealed: A microwave spectroscopic study of the diethyl disulfide–argon complex​. ​​The Journal of Chemical Physics. ​2021;​154​(12):​​124306​. ​doi:10.1063/5.0043615. 
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  • 2021 | Journal Article
    ​ ​Schwarzer M, Toennies JP. ​Accurate semiempirical potential energy curves for the a 3 Σ + -state of NaCs, KCs, and RbCs​. ​​The Journal of Chemical Physics. ​2021;​154​(15):​​154304​. ​doi:10.1063/5.0046194. 
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  • 2021 | Journal Article
    ​ ​Nejad A, Sibert EL. ​The Raman jet spectrum of trans -formic acid and its deuterated isotopologs: Combining theory and experiment to extend the vibrational database​. ​​The Journal of Chemical Physics. ​2021;​154​(6):​​064301​. ​doi:10.1063/5.0039237. 
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  • 2021 | Journal Article
    ​ ​Nejad A, Meyer KAE, Kollipost F, Xue Z, Suhm MA. ​Slow monomer vibrations in formic acid dimer: Stepping up the ladder with FTIR and Raman jet spectroscopy​. ​​The Journal of Chemical Physics. ​2021;​155​(22):​​224301​. ​doi:10.1063/5.0075272. 
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  • 2021 | Journal Article | Research Paper
    ​ ​Eckhoff M, Behler J. ​Insights into lithium manganese oxide–water interfaces using machine learning potentials​. ​​The Journal of Chemical Physics. ​2021;​155​(24):​​244703​. ​doi:10.1063/5.0073449. 
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  • 2020 | Journal Article
    ​ ​Gottschalk HC, Poblotzki A, Fatima M, Obenchain DA, Pérez C, Antony J, et al. ​The first microsolvation step for furans: New experiments and benchmarking strategies​. ​​The Journal of Chemical Physics. ​2020;​152​(16):​​164303​. ​doi:10.1063/5.0004465. 
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  • 2020 | Journal Article
    ​ ​Pinacho P, Obenchain DA, Schnell M. ​New findings from old data: A semi-experimental value for the eQq of the nitrogen atom​. ​​The Journal of Chemical Physics. ​2020;​153​(23):​​234307​. ​doi:10.1063/5.0033071. 
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  • 2020 | Journal Article | Research Paper
    ​ ​Eckhoff M, Lausch KN, Blöchl PE, Behler J. ​Predicting oxidation and spin states by high-dimensional neural networks: Applications to lithium manganese oxide spinels​. ​​The Journal of Chemical Physics. ​2020;​153​(16):​​164107​. ​doi:10.1063/5.0021452. 
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  • 2020 | Journal Article
    ​ ​Lunkenheimer P, Humann F, Loidl A, Samwer K. ​Universal correlations between the fragility and interparticle repulsion of glass-forming liquids​. ​​The Journal of Chemical Physics. ​2020;​153​(12):​​124507​. ​doi:10.1063/5.0014457. 
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  • 2020 | Journal Article
    ​ ​Paleico ML, Behler J. ​A flexible and adaptive grid algorithm for global optimization utilizing basin hopping Monte Carlo​. ​​The Journal of Chemical Physics. ​2020;​152​(9):​​094109​. ​doi:10.1063/1.5142363. 
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  • 2020 | Journal Article | Research Paper
    ​ ​Naumova MA, Kalinko A, Wong JWL, Alvarez Gutierrez S, Meng J, Liang M, et al. ​Exploring the light-induced dynamics in solvated metallogrid complexes with femtosecond pulses across the electromagnetic spectrum​. ​​The Journal of Chemical Physics. ​2020;​152​(21):​​214301​. ​doi:10.1063/1.5138641. 
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  • 2020 | Journal Article
    ​ ​Poutsma JC, Shuman NS, Miller TM, Troe J, Viggiano AA. ​Toward a quantitative analysis of the temperature dependence of electron attachment to SF 6​. ​​The Journal of Chemical Physics. ​2020;​152​(12):​​124302​. ​doi:10.1063/5.0002705. 
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  • 2020 | Journal Article
    ​ ​Geweke J, Wodtke AM. ​Vibrationally inelastic scattering of HCl from Ag(111)​. ​​The Journal of Chemical Physics. ​2020;​153​(16):​​164703​. ​doi:10.1063/5.0026228. 
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  • 2020 | Journal Article
    ​ ​Lau JA, Schönemann, Anna-Maria, Schwarzer D, Wodtke AM. ​The coverage dependence of the infrared absorption of CO adsorbed to NaCl(100)​. ​​The Journal of Chemical Physics. ​2020;​153​(15):​​154703​. ​doi:10.1063/5.0025799. 
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  • 2020 | Journal Article
    ​ ​Westphal G, Wega J, Dissanayake REA, Schäfer T. ​Chirality detection of surface desorption products using photoelectron circular dichroism​. ​​The Journal of Chemical Physics. ​2020;​153​(5):​​054707​. ​doi:10.1063/5.0014917. 
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  • 2020 | Journal Article
    ​ ​Paleico ML, Behler J. ​Global optimization of copper clusters at the ZnO(101¯0) surface using a DFT-based neural network potential and genetic algorithms​. ​​The Journal of Chemical Physics. ​2020;​153​(5):​​054704​. ​doi:10.1063/5.0014876. 
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  • 2020 | Journal Article
    ​ ​Bravi B, Rubin KJ, Sollich P. ​Systematic model reduction captures the dynamics of extrinsic noise in biochemical subnetworks​. ​​The Journal of Chemical Physics. ​2020;​153​(2):​​025101​. ​doi:10.1063/5.0008304. 
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  • 2020 | Journal Article
    ​ ​Rohwer CM, Kardar M, Krüger M. ​Activated diffusiophoresis​. ​​The Journal of Chemical Physics. ​2020;​152​(8):​​084109​. ​doi:10.1063/1.5139017. 
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  • 2019 | Journal Article | Research Paper
    ​ ​Jiang H, Dorenkamp Y, Krüger K, Bünermann O. ​Inelastic H and D atom scattering from Au(111) as benchmark for theory​. ​​The Journal of Chemical Physics. ​2019;​150​(18):​​184704​. ​doi:10.1063/1.5094693. 
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  • 2019 | Journal Article
    ​ ​Asheichyk K, Solon AP, Rohwer CM, Krüger M. ​Response of active Brownian particles to shear flow​. ​​The Journal of Chemical Physics. ​2019;​150​(14):​​144111​. ​doi:10.1063/1.5086495. 
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  • 2019 | Journal Article
    ​ ​Bauer JB, Toennies JP. ​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​. ​​The Journal of Chemical Physics. ​2019;​150​(14):​​144310​. ​doi:10.1063/1.5083116. 
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  • 2019 | Journal Article | Erratum
    ​ ​Dorenkamp Y, Jiang H, Köckert H, Hertl N, Kammler M, Janke SM, et al. ​Erratum: “Hydrogen collisions with transition metal surfaces: Universal electronically nonadiabatic adsorption” [J. Chem. Phys. 148, 034706 (2018)]​. ​​The Journal of Chemical Physics. ​2019;​150​(9):​​099901​. ​doi:10.1063/1.5090952. 
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  • 2019 | Journal Article
    ​ ​Stürmer J, Seyrich M, Stark H. ​Chemotaxis in a binary mixture of active and passive particles​. ​​The Journal of Chemical Physics. ​2019;​150​(21):​​214901​. ​doi:10.1063/1.5080543. 
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  • 2019 | Journal Article
    ​ ​Teuteberg TL, Eckhoff M, Mata RA. ​A full additive QM/MM scheme for the computation of molecular crystals with extension to many-body expansions​. ​​The Journal of Chemical Physics. ​2019;​150​(15). ​doi:10.1063/1.5080427. 
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  • 2019 | Journal Article
    ​ ​Paul F, Wu H, Vossel M, de Groot BL, Noé F. ​Identification of kinetic order parameters for non-equilibrium dynamics​. ​​The Journal of Chemical Physics. ​2019;​150​(16):​​164120​. ​doi:10.1063/1.5083627. 
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  • 2019 | Journal Article
    ​ ​Peng, Si-Xu, Zhang C, Yang C, Li R, Zhang T, Liu L, et al. ​Anomalous nonlinear damping in metallic glasses: Signature of elasticity breakdown​. ​​The Journal of Chemical Physics. ​2019;​150​(11). ​doi:10.1063/1.5088184. 
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  • 2018 | Journal Article
    ​ ​Karedla N, Chizhik AM, Stein S, Ruhlandt D, Gregor I, Chizhik AI, et al. ​Three-dimensional single-molecule localization with nanometer accuracy using Metal-Induced Energy Transfer (MIET) imaging​. ​​The Journal of Chemical Physics. ​2018;​148​(20). ​doi:10.1063/1.5027074. 
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  • 2018 | Journal Article | Research Paper
    ​ ​Herbers S, Obenchain DA, Kraus P, Wachsmuth D, Grabow, J.-U.. ​Blurring out hydrogen: The dynamical structure of teflic acid​. ​​The Journal of Chemical Physics. ​2018;​148​(19):​​194307​. ​doi:10.1063/1.5027487. 
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  • 2018 | Journal Article
    ​ ​Allum F, Burt M, Amini K, Boll R, Köckert H, Olshin PK, et al. ​Coulomb explosion imaging of CH3I and CH2ClI photodissociation dynamics​. ​​The Journal of Chemical Physics. ​2018;​149​(20). ​doi:10.1063/1.5041381. 
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  • 2018 | Journal Article
    ​ ​Gottschalk HC, Poblotzki A, Suhm MA, Al-Mogren MM, Antony J, Auer AA, et al. ​The furan microsolvation blind challenge for quantum chemical methods: First steps​. ​​The Journal of Chemical Physics. ​2018;​148​(1):​​014301​. ​doi:10.1063/1.5009011. 
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  • 2018 | Journal Article
    ​ ​Amuasi HE, Fischer A, Zippelius A, Heussinger C. ​Linear rheology of reversibly cross-linked biopolymer networks​. ​​The Journal of Chemical Physics. ​2018;​149​(8):​​084902​. ​doi:10.1063/1.5030169. 
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  • 2018 | Journal Article
    ​ ​Knochenmuss R, Sinha RK, Poblotzki A, Den T, Leutwyler S. ​Intermolecular dissociation energies of hydrogen-bonded 1-naphthol complexes​. ​​The Journal of Chemical Physics. ​2018;​149​(20):​​204311​. ​doi:10.1063/1.5055720. 
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  • 2018 | Journal Article
    ​ ​Maier M, Zippelius A, Fuchs M. ​Stress auto-correlation tensor in glass-forming isothermal fluids: From viscous to elastic response​. ​​The Journal of Chemical Physics. ​2018;​149​(8):​​084502​. ​doi:10.1063/1.5044662. 
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  • 2018 | Journal Article
    ​ ​de Castro P, Sollich P. ​Critical phase behavior in multi-component fluid mixtures: Complete scaling analysis​. ​​The Journal of Chemical Physics. ​2018;​149​(20):​​204902​. ​doi:10.1063/1.5058719. 
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  • 2018 | Journal Article
    ​ ​Gailus T, Krah H, Kühnel V, Rupprecht A, Kaatze U. ​Carboxylic acids in aqueous solutions: Hydrogen bonds, hydrophobic effects, concentration fluctuations, ionization, and catalysis​. ​​The Journal of Chemical Physics. ​2018;​149​(24):​​244503​. ​doi:10.1063/1.5063877. 
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  • 2018 | Journal Article
    ​ ​Sun, De-Wen, Müller M. ​Numerical algorithms for solving self-consistent field theory reversely for block copolymer systems​. ​​The Journal of Chemical Physics. ​2018;​149​(21):​​214104​. ​doi:10.1063/1.5063302. 
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  • 2018 | Journal Article
    ​ ​Schröder B, Doney KD, Sebald P, Zhao D, Linnartz H. ​Stretching our understanding of C 3 : Experimental and theoretical spectroscopy of highly excited nν 1 + mν 3 states ( n ≤ 7 and m ≤ 3)​. ​​The Journal of Chemical Physics. ​2018;​149​(1):​​014302​. ​doi:10.1063/1.5034092. 
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  • 2018 | Journal Article
    ​ ​Dashevskaya EI, Litvin I, Nikitin EE, Troe J. ​Electronically nonadiabatic mechanism of the vibrational relaxation of NO in Ar: Rate coefficients from ab initio potentials and asymptotic coupling​. ​​The Journal of Chemical Physics. ​2018;​149​(1):​​014301​. ​doi:10.1063/1.5038619. 
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  • 2018 | Journal Article
    ​ ​Richert R. ​Perspective: Nonlinear approaches to structure and dynamics of soft materials​. ​​The Journal of Chemical Physics. ​2018;​149​(24):​​240901​. ​doi:10.1063/1.5065412. 
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  • 2018 | Journal Article
    ​ ​Kaatze U. ​Hydration of urea and alkylated urea derivatives​. ​​The Journal of Chemical Physics. ​2018;​148​(1):​​014504​. ​doi:10.1063/1.5003569. 
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  • 2018 | Journal Article
    ​ ​Schran C, Uhl F, Behler J, Marx D. ​High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium​. ​​The Journal of Chemical Physics. ​2018;​148​(10):​​102310​. ​doi:10.1063/1.4996819. 
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  • 2018 | Journal Article
    ​ ​Quaranta V, Hellström M, Behler J, Kullgren J, Mitev PD, Hermansson K. ​Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(101¯0) interface from a high-dimensional neural network potential​. ​​The Journal of Chemical Physics. ​2018;​148​(24):​​241720​. ​doi:10.1063/1.5012980. 
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  • 2018 | Journal Article | Research Paper
    ​ ​Dorenkamp Y, Jiang H, Köckert H, Hertl N, Kammler M, Janke SM, et al. ​Hydrogen collisions with transition metal surfaces: Universal electronically nonadiabatic adsorption​. ​​The Journal of Chemical Physics. ​2018;​148​(3):​​034706​. ​doi:10.1063/1.5008982. 
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  • 2018 | Journal Article
    ​ ​Imbalzano G, Anelli A, Giofré D, Klees S, Behler J, Ceriotti M. ​Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials​. ​​The Journal of Chemical Physics. ​2018;​148​(24):​​241730​. ​doi:10.1063/1.5024611. 
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  • 2018 | Journal Article
    ​ ​Nguyen TT, Székely E, Imbalzano G, Behler J, Csányi G, Ceriotti M, et al. ​Comparison of permutationally invariant polynomials, neural networks, and Gaussian approximation potentials in representing water interactions through many-body expansions​. ​​The Journal of Chemical Physics. ​2018;​148​(24):​​241725​. ​doi:10.1063/1.5024577. 
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  • 2018 | Journal Article | Research Paper
    ​ ​Langenberg M, Jackson NE, de Pablo JJ, Müller M. ​Role of translational entropy in spatially inhomogeneous, coarse-grained models​. ​​The Journal of Chemical Physics. ​2018;​148​(9):​​094112​. ​doi:10.1063/1.5018178. 
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  • 2018 | Journal Article
    ​ ​Carlsson PTM, Zeuch T. ​Investigation of nucleation kinetics in H 2 SO 4 vapor through modeling of gas phase kinetics coupled with particle dynamics​. ​​The Journal of Chemical Physics. ​2018;​148​(10):​​104303​. ​doi:10.1063/1.5017037. 
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  • 2018 | Journal Article
    ​ ​Kaufmann S, Shuai Q, Auerbach DJ, Schwarzer D, Wodtke AM. ​Associative desorption of hydrogen isotopologues from copper surfaces: Characterization of two reaction mechanisms​. ​​The Journal of Chemical Physics. ​2018;​148​(19):​​194703​. ​doi:10.1063/1.5025666. 
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  • 2018 | Journal Article
    ​ ​Ren Y, Müller M. ​Kinetics of pattern formation in symmetric diblock copolymer melts​. ​​The Journal of Chemical Physics. ​2018;​148​(20):​​204908​. ​doi:10.1063/1.5027741. 
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  • 2018 | Journal Article
    ​ ​Ganguly S, Das D, Horbach J, Sollich P, Karmakar S, Sengupta S. ​Plastic deformation of a permanently bonded network: Stress relaxation by pleats​. ​​The Journal of Chemical Physics. ​2018;​149​(18):​​184503​. ​doi:10.1063/1.5051312. 
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  • 2018 | Journal Article
    ​ ​Meyer KAE, Suhm MA. ​Vibrational exciton coupling in homo and hetero dimers of carboxylic acids studied by linear infrared and Raman jet spectroscopy​. ​​The Journal of Chemical Physics. ​2018;​149​(10). ​doi:10.1063/1.5043400. 
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  • 2017 | Journal Article | Research Paper
    ​ ​Büning T, Lueg J, Bolle J, Sternemann C, Gainaru C, Tolan M, et al. ​Connecting structurally and dynamically detected signatures of supramolecular Debye liquids​. ​​The Journal of Chemical Physics. ​2017;​147​(23). ​doi:10.1063/1.4986866. 
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  • 2017 | Journal Article | Research Paper
    ​ ​Obenchain DA, Frank DS, Grubbs GS, Pickett HM, Novick SE. ​The covalent interaction between dihydrogen and gold: A rotational spectroscopic study of H2-AuCl​. ​​The Journal of Chemical Physics. ​2017;​146​(20):​​204302​. ​doi:10.1063/1.4983042. 
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  • 2017 | Journal Article
    ​ ​Amini K, Boll R, Lauer A, Burt M, Lee JWL, Christensen L, et al. ​Alignment, orientation, and Coulomb explosion of difluoroiodobenzene studied with the pixel imaging mass spectrometry (PImMS) camera​. ​​The Journal of Chemical Physics. ​2017;​147​(1). ​doi:10.1063/1.4982220. 
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  • 2017 | Journal Article
    ​ ​Ting CL, Müller M. ​Membrane stress profiles from self-consistent field theory​. ​​The Journal of Chemical Physics. ​2017;​146​(10):​​104901​. ​doi:10.1063/1.4977585. 
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  • 2017 | Journal Article
    ​ ​Malgaretti P, Stark H. ​Model microswimmers in channels with varying cross section​. ​​The Journal of Chemical Physics. ​2017;​146​(17):​​174901​. ​doi:10.1063/1.4981886. 
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  • 2017 | Journal Article
    ​ ​Kastner A, Ring T, Krueger BC, Park GB, Schaefer T, Senftleben A, et al. ​Intermediate state dependence of the photoelectron circular dichroism of fenchone observed via femtosecond resonance-enhanced multi-photon ionization​. ​​The Journal of Chemical Physics. ​2017;​147​(1). ​doi:10.1063/1.4982614. 
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  • 2017 | Journal Article
    ​ ​Dierking CW, Zurheide F, Zeuch T, Med J, Parez S, Slavicek P. ​Revealing isomerism in sodium-water clusters: Photoionization spectra of Na(H2O)(n) (n=2-90)​. ​​The Journal of Chemical Physics. ​2017;​146​(24). ​doi:10.1063/1.4986520. 
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  • 2017 | Journal Article
    ​ ​Harding DJ, Neugebohren J, Hahn HW, Auerbach DJ, Kitsopoulos TN, Wodtke AM. ​Ion and velocity map imaging for surface dynamics and kinetics​. ​​The Journal of Chemical Physics. ​2017;​147​(1). ​doi:10.1063/1.4983307. 
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  • 2017 | Journal Article
    ​ ​Barragán Vidal IA, Müller M. ​Generalization of the swelling method to measure the intrinsic curvature of lipids​. ​​The Journal of Chemical Physics. ​2017;​147​(22):​​224902​. ​doi:10.1063/1.5001858. 
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  • 2017 | Journal Article | Erratum
    ​ ​Zorębski E, Zorębski M, Dzida M, Lodowski P, Kowalska-Szojda K, Feder-Kubis J, et al. ​Erratum: “Supramolecular structure fluctuations of an imidazolium-based protic ionic liquid” [J. Chem. Phys. 146, 134505 (2017)]​. ​​The Journal of Chemical Physics. ​2017;​147​(13):​​139902​. ​doi:10.1063/1.4998414. 
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  • 2017 | Journal Article
    ​ ​Quinto-Hernandez A, Lee, Shih-Huang, Wodtke AM. ​The collision-free photochemistry of methyl azide at 157 nm: Mechanism and energy release​. ​​The Journal of Chemical Physics. ​2017;​147​(6):​​064307​. ​doi:10.1063/1.4997783. 
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  • 2017 | Journal Article
    ​ ​Zhang G, Müller M. ​Rupturing the hemi-fission intermediate in membrane fission under tension: Reaction coordinates, kinetic pathways, and free-energy barriers​. ​​The Journal of Chemical Physics. ​2017;​147​(6):​​064906​. ​doi:10.1063/1.4997575. 
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  • 2017 | Journal Article
    ​ ​Kaatze U. ​Dielectric and structural relaxation in water and some monohydric alcohols​. ​​The Journal of Chemical Physics. ​2017;​147​(2):​​024502​. ​doi:10.1063/1.4991850. 
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  • 2017 | Journal Article
    ​ ​Ramirez-Hernandez A, Peters BL, Schneider L, Andreev M, Schieber JD, Mueller M, et al. ​A multi-chain polymer slip-spring model with fluctuating number of entanglements: Density fluctuations, confinement, and phase separation​. ​​The Journal of Chemical Physics. ​2017;​146​(1). ​doi:10.1063/1.4972582. 
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  • 2017 | Journal Article
    ​ ​Meyer KAE, Suhm MA. ​Formic acid aggregation in 2D supersonic expansions probed by FTIR imaging​. ​​The Journal of Chemical Physics. ​2017;​147​(14). ​doi:10.1063/1.4989544. 
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  • 2017 | Journal Article | Research Paper
    ​ ​Feldt J, Miranda S, Pratas F, Roma N, Tomás P, Mata RA. ​Optimization and benchmarking of a perturbative Metropolis Monte Carlo quantum mechanics/molecular mechanics program​. ​​The Journal of Chemical Physics. ​2017;​147​(24). ​doi:10.1063/1.5009820. 
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  • 2017 | Journal Article
    ​ ​Zorebski E, Zorebski M, Dzida M, Lodowski P, Kowalska-Szojda K, Mirzaev SZ, et al. ​Supramolecular structure fluctuations of an imidazolium-based protic ionic liquid​. ​​The Journal of Chemical Physics. ​2017;​146​(13). ​doi:10.1063/1.4979287. 
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  • 2016 | Journal Article
    ​ ​Tabor DP, Hewett DM, Bocklitz S, Korn JA, Tomaine AJ, Ghosh AK, et al. ​Anharmonic modeling of the conformation-specific IR spectra of ethyl, n-propyl, and n-butylbenzene​. ​​The Journal of Chemical Physics. ​2016;​144​(22). ​doi:10.1063/1.4953181. 
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  • 2016 | Journal Article
    ​ ​Léonforte F, Welling U, Müller M. ​Single-chain-in-mean-field simulations of weak polyelectrolyte brushes​. ​​The Journal of Chemical Physics. ​2016;​145​(22):​​224902​. ​doi:10.1063/1.4971212. 
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  • 2016 | Journal Article
    ​ ​Tavarone R, Charbonneau P, Stark H. ​Kinetic Monte Carlo simulations for birefringence relaxation of photo-switchable molecules on a surface​. ​​The Journal of Chemical Physics. ​2016;​144​(10):​​104703​. ​doi:10.1063/1.4943393. 
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  • 2016 | Journal Article
    ​ ​Denton AR, Tang Q. ​Counterion-induced swelling of ionic microgels​. ​​The Journal of Chemical Physics. ​2016;​145​(16):​​164901​. ​doi:10.1063/1.4964864. 
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  • 2016 | Journal Article
    ​ ​Lau JA, Toennies JP, Tang KT. ​An accurate potential model for the a 3 Σ u + state of the alkali dimers Na 2 , K 2 , Rb 2 , and Cs 2​. ​​The Journal of Chemical Physics. ​2016;​145​(19):​​194308​. ​doi:10.1063/1.4967333. 
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  • 2016 | Journal Article
    ​ ​Park GB, Jiang J, Field RW. ​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​. ​​The Journal of Chemical Physics. ​2016;​144​(14). ​doi:10.1063/1.4945622. 
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  • 2016 | Journal Article
    ​ ​Park GB, Field RW. ​Perspective: The first ten years of broadband chirped pulse Fourier transform microwave spectroscopy​. ​​The Journal of Chemical Physics. ​2016;​144​(20). ​doi:10.1063/1.4952762. 
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  • 2016 | Journal Article
    ​ ​Park GB, Krueger BC, Meyer S, Schwarzer D, Schaefer T. ​The nu(6) fundamental frequency of the (A)over-tilde state of formaldehyde and Coriolis perturbations in the 3 nu(4) level​. ​​The Journal of Chemical Physics. ​2016;​144​(19). ​doi:10.1063/1.4948635. 
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  • 2016 | Journal Article
    ​ ​Geweke J, Shirhatti PR, Rahinov I, Bartels C, Wodtke AM. ​Vibrational energy transfer near a dissociative adsorption transition state: State-to-state study of HCl collisions at Au(111)​. ​​The Journal of Chemical Physics. ​2016;​145​(5). ​doi:10.1063/1.4959968. 
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  • 2016 | Journal Article
    ​ ​Hansen TC, Falenty A, Kuhs WF. ​Lattice constants and expansivities of gas hydrates from 10 K up to the stability limit​. ​​The Journal of Chemical Physics. ​2016;​144​(5). ​doi:10.1063/1.4940729. 
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  • 2016 | Journal Article
    ​ ​Dashevskaya EI, Litvin I, Nikitin EE, Troe J. ​Relocking of intrinsic angular momenta in collisions of diatoms with ions: Capture of H-2(j=0,1) by H-2(+)​. ​​The Journal of Chemical Physics. ​2016;​145​(24). ​doi:10.1063/1.4972129. 
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  • 2016 | Journal Article
    ​ ​Schroeder B, Sebald P. ​High-level theoretical rovibrational spectroscopy beyond fc-CCSD(T): The C-3 molecule​. ​​The Journal of Chemical Physics. ​2016;​144​(4). ​doi:10.1063/1.4940780. 
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  • 2016 | Journal Article
    ​ ​Park GB, Jiang J, Saladrigas CA, Field RW. ​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​. ​​The Journal of Chemical Physics. ​2016;​144​(14). ​doi:10.1063/1.4944924. 
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  • 2016 | Journal Article
    ​ ​Nitschke N, Atkovska K, Hub JS. ​Accelerating potential of mean force calculations for lipid membrane permeation: System size, reaction coordinate, solute-solute distance, and cutoffs​. ​​The Journal of Chemical Physics. ​2016;​145​(12). ​doi:10.1063/1.4963192. 
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  • 2015 | Journal Article | Research Paper
    ​ ​Obenchain DA, Frank DS, Novick SE, Klemperer W. ​The position of deuterium in HOD-NNO as determined by structural and nuclear quadrupole coupling constants​. ​​The Journal of Chemical Physics. ​2015;​143​(8). ​doi:10.1063/1.4928687. 
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  • 2015 | Journal Article | Erratum
    ​ ​Grubbs GS, Obenchain DA, Pickett HM, Novick SE. ​Erratum: "H2-AgCl: A spectroscopic study of a dihydrogen complex" [J. Chem. Phys. 141, 114306 (2014)]​. ​​The Journal of Chemical Physics. ​2015;​143​(2). ​doi:10.1063/1.4926540. 
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  • 2015 | Journal Article
    ​ ​Sellberg JA, McQueen TA, Laksmono H, Schreck S, Beye M, DePonte DP, et al. ​X-ray emission spectroscopy of bulk liquid water in "no-man's land"​. ​​The Journal of Chemical Physics. ​2015;​142​(4). ​doi:10.1063/1.4905603. 
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  • 2015 | Journal Article
    ​ ​Brinkmann LUL, Hub JS. ​Anisotropic time-resolved solution X-ray scattering patterns from explicit-solvent molecular dynamics (vol 143, 104108, 2015)​. ​​The Journal of Chemical Physics. ​2015;​143​(12). ​doi:10.1063/1.4932060. 
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  • 2015 | Journal Article
    ​ ​Tavarone R, Charbonneau P, Stark H. ​Phase ordering of zig-zag and bow-shaped hard needles in two dimensions​. ​​The Journal of Chemical Physics. ​2015;​143​(11):​​114505​. ​doi:10.1063/1.4930886. 
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  • 2015 | Journal Article
    ​ ​Warnecke S, Tang KT, Toennies JP. ​Communication: A simple full range analytical potential for H2b3∑u+, H–He 2 ∑ + , and He21∑g+​. ​​The Journal of Chemical Physics. ​2015;​142​(13):​​131102​. ​doi:10.1063/1.4916740. 
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  • 2015 | Journal Article
    ​ ​Kanehl P, Stark H. ​Hydrodynamic segregation in a bidisperse colloidal suspension in microchannel flow: A theoretical study​. ​​The Journal of Chemical Physics. ​2015;​142​(21):​​214901​. ​doi:10.1063/1.4921800. 
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  • 2015 | Journal Article | With Fulltext​ | 
    ​ ​Yamamoto A, Abuillan W, Burk AS, Koerner A, Ries A, Werz DB, et al. ​Influence of length and conformation of saccharide head groups on the mechanics of glycolipid membranes: Unraveled by off-specular neutron scattering​. ​​The Journal of Chemical Physics. ​2015;​142​(15). ​doi:10.1063/1.4918585. 
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  • 2015 | Journal Article | Research Paper
    ​ ​Janke SM, Auerbach DJ, Wodtke AM, Kandratsenka A. ​An accurate full-dimensional potential energy surface for H-Au(111): Importance of nonadiabatic electronic excitation in energy transfer and adsorption​. ​​The Journal of Chemical Physics. ​2015;​143​(12). ​doi:10.1063/1.4931669. 
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  • 2015 | Journal Article
    ​ ​Maiti M, Vinutha HA, Sastry S, Heussinger C. ​Free volume under shear​. ​​The Journal of Chemical Physics. ​2015;​143​(14). ​doi:10.1063/1.4932338. 
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  • 2015 | Journal Article | Research Paper
    ​ ​Mueser MH, Mueller M. ​High-order sampling schemes for path integrals and Gaussian chain simulations of polymers​. ​​The Journal of Chemical Physics. ​2015;​142​(17). ​doi:10.1063/1.4919311. 
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  • 2015 | Journal Article
    ​ ​Gimelshein N, Gimelshein S, Pradzynski CC, Zeuch T, Buck U. ​The temperature and size distribution of large water clusters from a non-equilibrium model​. ​​The Journal of Chemical Physics. ​2015;​142​(24). ​doi:10.1063/1.4922312. 
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  • 2015 | Journal Article
    ​ ​Dashevskaya EI, Litvin I, Nikitin EE, Troe J. ​Further insight into the tunneling contribution to the vibrational relaxation of NO in Ar​. ​​The Journal of Chemical Physics. ​2015;​142​(16). ​doi:10.1063/1.4919126. 
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  • 2015 | Journal Article
    ​ ​Smirnova YG, Mueller M. ​Calculation of membrane bending rigidity using field-theoretic umbrella sampling​. ​​The Journal of Chemical Physics. ​2015;​143​(24). ​doi:10.1063/1.4938383. 
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  • 2015 | Journal Article
    ​ ​Riechers B, Samwer KH, Richert R. ​Structural recovery in plastic crystals by time-resolved non-linear dielectric spectroscopy​. ​​The Journal of Chemical Physics. ​2015;​142​(15). ​doi:10.1063/1.4918280. 
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  • 2015 | Journal Article
    ​ ​Giacomello A, Meloni S, Mueller M, Casciola CM. ​Mechanism of the Cassie-Wenzel transition via the atomistic and continuum string methods​. ​​The Journal of Chemical Physics. ​2015;​142​(10). ​doi:10.1063/1.4913839. 
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  • 2015 | Journal Article
    ​ ​Martini JWR, Habeck M. ​Comparison of the kinetics of different Markov models for ligand binding under varying conditions​. ​​The Journal of Chemical Physics. ​2015;​142​(9). ​doi:10.1063/1.4908531. 
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  • 2015 | Journal Article
    ​ ​Lopes S, Domanskaya AV, Rasanen M, Khriachtchev L, Fausto R. ​Acetic acid dimers in a nitrogen matrix: Observation of structures containing the higher-energy conformer​. ​​The Journal of Chemical Physics. ​2015;​143​(10). ​doi:10.1063/1.4929575. 
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  • 2015 | Journal Article
    ​ ​Yang J, Zhang D, Chen Z, Blauert F, Jiang BO, Dai D, et al. ​Effect of CH stretching excitation on the reaction dynamics of F + CHD3 > DF + WCHD2​. ​​The Journal of Chemical Physics. ​2015;​143​(4). ​doi:10.1063/1.4927504. 
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  • 2015 | Journal Article
    ​ ​von der Heydt A, Zippelius A. ​Phase diagram of selectively cross-linked block copolymers shows chemically microstructured gel​. ​​The Journal of Chemical Physics. ​2015;​142​(5). ​doi:10.1063/1.4905831. 
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  • 2015 | Journal Article
    ​ ​Brinkmann LUL, Hub JS. ​Anisotropic time-resolved solution X-ray scattering patterns from explicit-solvent molecular dynamics​. ​​The Journal of Chemical Physics. ​2015;​143​(10). ​doi:10.1063/1.4930013. 
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  • 2015 | Journal Article
    ​ ​Geigenfeind T, Rosenzweig S, Schmidt M, Las Heras D. ​Confinement of two-dimensional rods in slit pores and square cavities​. ​​The Journal of Chemical Physics. ​2015;​142​(17). ​doi:10.1063/1.4919307. 
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  • 2014 | Journal Article | Research Paper
    ​ ​Grobelny S, Erlkamp M, Möller J, Tolan M, Winter R. ​Intermolecular interactions in highly concentrated protein solutions upon compression and the role of the solvent​. ​​The Journal of Chemical Physics. ​2014;​141​(22). ​doi:10.1063/1.4895542. 
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  • 2014 | Journal Article | Research Paper
    ​ ​Grubbs GS, Obenchain DA, Pickett HM, Novick SE. ​H₂-AgCl: a spectroscopic study of a dihydrogen complex​. ​​The Journal of Chemical Physics. ​2014;​141​(11):​​114306​. ​doi:10.1063/1.4895904. 
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  • 2014 | Journal Article
    ​ ​Vidal IAB, Rosetti CM, Pastorino C, Mueller M. ​Measuring the composition-curvature coupling in binary lipid membranes by computer simulations​. ​​The Journal of Chemical Physics. ​2014;​141​(19). ​doi:10.1063/1.4901203. 
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  • 2014 | Journal Article | Erratum
    ​ ​Inhester L, Burmeister CF, Groenhof G, Grubmüller H. ​Erratum: “Auger spectrum of a water molecule after single and double core ionization” [J. Chem. Phys. 136, 144304 (2012)]​. ​​The Journal of Chemical Physics. ​2014;​141​(6):​​069904​. ​doi:10.1063/1.4892982. 
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  • 2014 | Journal Article | Erratum
    ​ ​Inhester L, Groenhof G, Grubmüller H. ​Erratum: “Core hole screening and decay rates of double core ionized first row hydrides” [J. Chem. Phys. 138, 164304 (2013)]​. ​​The Journal of Chemical Physics. ​2014;​141​(6). ​doi:10.1063/1.4892983. 
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  • 2014 | Journal Article | With Fulltext​ | 
    ​ ​Shirhatti PR, Werdecker J, Golibrzuch K, Wodtke AM, Bartels C. ​Electron hole pair mediated vibrational excitation in CO scattering from Au(111): Incidence energy and surface temperature dependence​. ​​The Journal of Chemical Physics. ​2014;​141​(12). ​doi:10.1063/1.4894814. 
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  • 2014 | Journal Article
    ​ ​Harding DJ, Neugebohren J, Gruetter M, Schmidt-May AF, Auerbach DJ, Kitsopoulos TN, et al. ​Single-field slice-imaging with a movable repeller: Photodissociation of N2O from a hot nozzle​. ​​The Journal of Chemical Physics. ​2014;​141​(5). ​doi:10.1063/1.4891469. 
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  • 2014 | Journal Article
    ​ ​Kordilla J, Pan W, Tartakovsky A. ​Smoothed particle hydrodynamics model for Landau-Lifshitz-Navier-Stokes and advection-diffusion equations​. ​​The Journal of Chemical Physics. ​2014;​141​(22). ​doi:10.1063/1.4902238. 
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  • 2014 | Journal Article
    ​ ​Graetz F, Engelhart DP, Wagner RJV, Meijer G, Wodtke AM, Schaefer T. ​CO (a(3) Pi) quenching at a metal surface: Evidence of an electron transfer mediated mechanism​. ​​The Journal of Chemical Physics. ​2014;​141​(4). ​doi:10.1063/1.4887777. 
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  • 2014 | Journal Article
    ​ ​Bartels N, Golibrzuch K, Bartels C, Chen LI, Auerbach DJ, Wodtke AM, et al. ​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​. ​​The Journal of Chemical Physics. ​2014;​140​(5). ​doi:10.1063/1.4863862. 
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  • 2014 | Journal Article
    ​ ​Vink RLC. ​A finite-temperature Monte Carlo algorithm for network forming materials​. ​​The Journal of Chemical Physics. ​2014;​140​(10). ​doi:10.1063/1.4867897. 
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  • 2014 | Journal Article
    ​ ​Kroes, Geert-Jan, Pavanello M, Blanco-Rey M, Alducin M, Auerbach DJ. ​Ab initio molecular dynamics calculations on scattering of hyperthermal H atoms from Cu(111) and Au(111)​. ​​The Journal of Chemical Physics. ​2014;​141​(5). ​doi:10.1063/1.4891483. 
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  • 2014 | Journal Article
    ​ ​Savoca M, Langer J, Harding DJ, Palagin D, Reuter K, Dopfer O, et al. ​Vibrational spectra and structures of bare and Xe-tagged cationic SinOm+ clusters​. ​​The Journal of Chemical Physics. ​2014;​141​(10). ​doi:10.1063/1.4894406. 
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  • 2014 | Journal Article
    ​ ​Heger M, Suhm MA, Mata RA. ​Communication: Towards the binding energy and vibrational red shift of the simplest organic hydrogen bond: Harmonic constraints for methanol dimer​. ​​The Journal of Chemical Physics. ​2014;​141​(10). ​doi:10.1063/1.4895728. 
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  • 2014 | Journal Article
    ​ ​Zischang J, Suhm MA. ​The OH stretching spectrum of warm water clusters​. ​​The Journal of Chemical Physics. ​2014;​140​(6). ​doi:10.1063/1.4865130. 
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  • 2014 | Journal Article
    ​ ​Kollipost F, Andersen JM, Mahler DW, Heimdal J, Heger M, Suhm MA, et al. ​The effect of hydrogen bonding on torsional dynamics: A combined far-infrared jet and matrix isolation study of methanol dimer​. ​​The Journal of Chemical Physics. ​2014;​141​(17). ​doi:10.1063/1.4900922. 
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  • 2014 | Journal Article
    ​ ​Maergoiz AI, Nikitin EE, Troe J. ​Electronic nonadiabatic effects in low temperature radical-radical reactions. I. C(P-3) + OH((2)Pi)​. ​​The Journal of Chemical Physics. ​2014;​141​(4). ​doi:10.1063/1.4889996. 
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  • 2014 | Journal Article
    ​ ​Mirzaev SZ, Kaatze U. ​Does shear viscosity relaxation control the dynamics of critical fluctuations in polystyrene-cyclohexane?​. ​​The Journal of Chemical Physics. ​2014;​140​(4). ​doi:10.1063/1.4862825. 
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  • 2014 | Journal Article
    ​ ​Dvorak M, Mueller M, Buenermann O, Stienkemeier F. ​Size dependent transition to solid hydrogen and argon clusters probed via spectroscopy of PTCDA embedded in helium nanodroplets​. ​​The Journal of Chemical Physics. ​2014;​140​(14). ​doi:10.1063/1.4870395. 
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  • 2014 | Journal Article
    ​ ​Maiti M, Sastry S. ​Free volume distribution of nearly jammed hard sphere packings​. ​​The Journal of Chemical Physics. ​2014;​141​(4). ​doi:10.1063/1.4891358. 
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  • 2014 | Journal Article
    ​ ​Pastorino C, Mueller M. ​Mixed brush of chemically and physically adsorbed polymers under shear: Inverse transport of the physisorbed species​. ​​The Journal of Chemical Physics. ​2014;​140​(1). ​doi:10.1063/1.4851195. 
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  • 2014 | Journal Article | With Fulltext​ | 
    ​ ​Golibrzuch K, Shirhatti PR, Rahinov I, Kandratsenka A, Auerbach DJ, Wodtke AM, et al. ​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​. ​​The Journal of Chemical Physics. ​2014;​140​(4). ​doi:10.1063/1.4861660. 
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  • 2013 | Journal Article
    ​ ​Inhester L, Groenhof G, Grubmüller H. ​Core hole screening and decay rates of double core ionized first row hydrides​. ​​The Journal of Chemical Physics. ​2013;​138​(16). ​doi:10.1063/1.4801660. 
    ​Details  DOI 
  • 2013 | Journal Article
    ​ ​Reddig S, Stark H. ​Nonlinear dynamics of spherical particles in Poiseuille flow under creeping-flow condition​. ​​The Journal of Chemical Physics. ​2013;​138​(23):​​234902​. ​doi:10.1063/1.4809989. 
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  • 2013 | Journal Article
    ​ ​Shuman NS, Miller TM, Viggiano AA, Troe J. ​Electron attachment to CF3 and CF3Br at temperatures up to 890 K: Experimental test of the kinetic modeling approach​. ​​The Journal of Chemical Physics. ​2013;​138​(20). ​doi:10.1063/1.4807606. 
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  • 2013 | Journal Article
    ​ ​Tretyakov N, Müller M, Todorova D, Thiele U. ​Parameter passing between molecular dynamics and continuum models for droplets on solid substrates: The static case​. ​​The Journal of Chemical Physics. ​2013;​138​(6):​​064905​. ​doi:10.1063/1.4790581. 
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  • 2013 | Journal Article
    ​ ​Bargholz A, Oswald RB, Botschwina P. ​Spectroscopic and thermochemical properties of the c-C6H7 radical: A high-level theoretical study​. ​​The Journal of Chemical Physics. ​2013;​138​(1). ​doi:10.1063/1.4773015. 
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  • 2013 | Journal Article
    ​ ​Ivanov VA, Rodionova AS, Martemyanova JA, Stukan MR, Mueller M, Paul W, et al. ​Wall-induced orientational order in athermal semidilute solutions of semiflexible polymers: Monte Carlo simulations of a lattice model​. ​​The Journal of Chemical Physics. ​2013;​138​(23). ​doi:10.1063/1.4810745. 
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  • 2013 | Journal Article
    ​ ​Auzinsh M, Dashevskaya EI, Litvin I, Nikitin EE, Troe J. ​Quantum effects in the capture of charged particles by dipolar polarizable symmetric top molecules. I. General axially nonadiabatic channel treatment​. ​​The Journal of Chemical Physics. ​2013;​139​(8). ​doi:10.1063/1.4819062. 
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  • 2013 | Journal Article
    ​ ​Zischang J, Suhm MA. ​Infrared absorption imaging of 2D supersonic jet expansions: Free expansion, cluster formation, and shock wave patterns​. ​​The Journal of Chemical Physics. ​2013;​139​(2). ​doi:10.1063/1.4812772. 
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  • 2013 | Journal Article
    ​ ​Auzinsh M, Dashevskaya EI, Litvin I, Nikitin EE, Troe J. ​Quantum effects in the capture of charged particles by dipolar polarizable symmetric top molecules. II. Interplay between electrostatic and gyroscopic interactions​. ​​The Journal of Chemical Physics. ​2013;​139​(14). ​doi:10.1063/1.4821589. 
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  • 2012 | Journal Article
    ​ ​Inhester L, Burmeister C, Groenhof G, Grubmüller H. ​Auger spectrum of a water molecule after single and double core ionization​. ​​The Journal of Chemical Physics. ​2012;​136​(14). ​doi:10.1063/1.3700233. 
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  • 2012 | Journal Article | Research Paper
    ​ ​Durig JR, Panikar SS, Obenchain DA, Bills BJ, Lohan PM, Peebles RA, et al. ​Microwave, infrared and Raman spectra, r0 structural parameters, ab initio calculations and vibrational assignment of 1-fluoro-1-silacyclopentane​. ​​The Journal of Chemical Physics. ​2012;​136​(4). ​doi:10.1063/1.3673889. 
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  • 2012 | Journal Article
    ​ ​Troe J, Miller TM, Viggiano AA. ​Communication: Revised electron affinity of SF6 from kinetic data​. ​​The Journal of Chemical Physics. ​2012;​136​(12). ​doi:10.1063/1.3698170. 
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  • 2012 | Journal Article
    ​ ​Buenermann O, Kornilov O, Haxton DJ, Leone SR, Neumark DM, Gessner O. ​Ultrafast probing of ejection dynamics of Rydberg atoms and molecular fragments from electronically excited helium nanodroplets​. ​​The Journal of Chemical Physics. ​2012;​137​(21). ​doi:10.1063/1.4768422. 
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  • 2012 | Journal Article
    ​ ​Levy E, Puzenko A, Kaatze U, Ben Ishai P, Feldman Y. ​Dielectric spectra broadening as the signature of dipole-matrix interaction. I. Water in nonionic solutions​. ​​The Journal of Chemical Physics. ​2012;​136​(11). ​doi:10.1063/1.3687914. 
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  • 2012 | Journal Article
    ​ ​Kählitz P, Schoen M, Stark H. ​Clustering and mobility of hard rods in a quasicrystalline substrate potential​. ​​The Journal of Chemical Physics. ​2012;​137​(22):​​224705​. ​doi:10.1063/1.4769839. 
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  • 2012 | Journal Article
    ​ ​Kählitz P, Stark H. ​Phase ordering of hard needles on a quasicrystalline substrate​. ​​The Journal of Chemical Physics. ​2012;​136​(17):​​174705​. ​doi:10.1063/1.4711086. 
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  • 2012 | Journal Article
    ​ ​Troe J, Miller TM, Shuman NS, Viggiano AA. ​Analysis by kinetic modeling of the temperature dependence of thermal electron attachment to CF3Br​. ​​The Journal of Chemical Physics. ​2012;​137​(2). ​doi:10.1063/1.4729369. 
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  • 2012 | Journal Article
    ​ ​Dvorak M, Mueller M, Knoblauch T, Buenermann O, Rydlo A, Minniberger S, et al. ​Spectroscopy of 3, 4, 9, 10-perylenetetracarboxylic dianhydride (PTCDA) attached to rare gas samples: Clusters vs. bulk matrices. I. Absorption spectroscopy​. ​​The Journal of Chemical Physics. ​2012;​137​(16). ​doi:10.1063/1.4759443. 
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  • 2012 | Journal Article | With Fulltext​ | 
    ​ ​Cooper R, Li Z, Golibrzuch K, Bartels C, Rahinov I, Auerbach DJ, et al. ​On the determination of absolute vibrational excitation probabilities in molecule-surface scattering: Case study of NO on Au(111)​. ​​The Journal of Chemical Physics. ​2012;​137​(6). ​doi:10.1063/1.4738596. 
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  • 2012 | Journal Article
    ​ ​Dvorak M, Mueller M, Knoblauch T, Buenermann O, Rydlo A, Minniberger S, et al. ​Spectroscopy of 3, 4, 9, 10-perylenetetracarboxylic dianhydride (PTCDA) attached to rare gas samples: Clusters vs. bulk matrices. II. Fluorescence emission spectroscopy​. ​​The Journal of Chemical Physics. ​2012;​137​(16). ​doi:10.1063/1.4759445. 
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  • 2012 | Journal Article
    ​ ​Cao Q, Andrijchenko N, Ahola, Anna-Elina, Domanskaya AV, Rasanen M, Ermilov A, et al. ​Interaction of phenol with xenon and nitrogen: Spectroscopic and computational characterization​. ​​The Journal of Chemical Physics. ​2012;​137​(13). ​doi:10.1063/1.4754435. 
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  • 2012 | Journal Article
    ​ ​Bartels N, Schaefer T, Huehnert J, Field RW, Wodtke AM. ​Production of a beam of highly vibrationally excited CO using perturbations​. ​​The Journal of Chemical Physics. ​2012;​136​(21). ​doi:10.1063/1.4722090. 
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  • 2012 | Journal Article
    ​ ​Botschwina P, Oswald RB. ​Complexes of type C6H7+center dot L (L = N-2 and CO2) studied by explicitly correlated coupled cluster theory​. ​​The Journal of Chemical Physics. ​2012;​136​(20). ​doi:10.1063/1.4714347. 
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  • 2012 | Journal Article
    ​ ​Troe J, Ushakov VG. ​The dissociation/recombination reaction CH4 (+M) double left right arrow CH3+H (+M): A case study for unimolecular rate theory​. ​​The Journal of Chemical Physics. ​2012;​136​(21). ​doi:10.1063/1.4717706. 
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  • 2012 | Journal Article
    ​ ​Levy E, Puzenko A, Kaatze U, Ben Ishai P, Feldman Y. ​Dielectric spectra broadening as the signature of dipole-matrix interaction. II. Water in ionic solutions​. ​​The Journal of Chemical Physics. ​2012;​136​(11). ​doi:10.1063/1.3691183. 
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  • 2012 | Journal Article
    ​ ​Kollipost F, Larsen RW, Domanskaya AV, Noerenberg M, Suhm MA. ​Communication: The highest frequency hydrogen bond vibration and an experimental value for the dissociation energy of formic acid dimer​. ​​The Journal of Chemical Physics. ​2012;​136​(15). ​doi:10.1063/1.4704827. 
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  • 2012 | Journal Article
    ​ ​Vink RLC, Heussinger C. ​Cross-linked biopolymer bundles: Cross-link reversibility leads to cooperative binding/unbinding phenomena​. ​​The Journal of Chemical Physics. ​2012;​136​(3). ​doi:10.1063/1.3675832. 
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  • 2011 | Journal Article
    ​ ​Zischang J, Lee JJ, Suhm MA. ​Communication: Where does the first water molecule go in imidazole?​. ​​The Journal of Chemical Physics. ​2011;​135​(6). ​doi:10.1063/1.3624841. 
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  • 2011 | Journal Article
    ​ ​Reddig S, Stark H. ​Cross-streamline migration of a semiflexible polymer in a pressure driven flow​. ​​The Journal of Chemical Physics. ​2011;​135​(16):​​165101​. ​doi:10.1063/1.3656070. 
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  • 2011 | Journal Article
    ​ ​Knott BC, LaRue JL, Wodtke AM, Doherty MF, Peters B. ​Communication: Bubbles, crystals, and laser-induced nucleation​. ​​The Journal of Chemical Physics. ​2011;​134​(17). ​doi:10.1063/1.3582897. 
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  • 2011 | Journal Article
    ​ ​Pike DQ, Mueller M, de Pablo JJ. ​Monte-Carlo simulation of ternary blends of block copolymers and homopolymers​. ​​The Journal of Chemical Physics. ​2011;​135​(11). ​doi:10.1063/1.3638175. 
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  • 2011 | Journal Article
    ​ ​Shuman NS, Miller TM, Viggiano AA, Troe J. ​Electron attachment to POCl3. III. Measurement and kinetic modeling of branching fractions​. ​​The Journal of Chemical Physics. ​2011;​134​(9). ​doi:10.1063/1.3549139. 
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  • 2011 | Journal Article
    ​ ​Debnarova A, Techert S, Schmatz S. ​Computational studies of the x-ray scattering properties of laser aligned stilbene​. ​​The Journal of Chemical Physics. ​2011;​134​(5). ​doi:10.1063/1.3523569. 
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  • 2011 | Journal Article
    ​ ​Troe J, Ushakov VG. ​Revisiting falloff curves of thermal unimolecular reactions​. ​​The Journal of Chemical Physics. ​2011;​135​(5). ​doi:10.1063/1.3615542. 
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  • 2011 | Journal Article
    ​ ​Shuman NS, Miller TM, Friedman JF, Viggiano AA, Maergoiz AI, Troe J. ​Pressure and temperature dependence of dissociative and non-dissociative electron attachment to CF3: Experiments and kinetic modeling​. ​​The Journal of Chemical Physics. ​2011;​135​(5). ​doi:10.1063/1.3614471. 
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  • 2011 | Journal Article
    ​ ​Leonforte F, Mueller M. ​Statics of polymer droplets on deformable surfaces​. ​​The Journal of Chemical Physics. ​2011;​135​(21). ​doi:10.1063/1.3663381. 
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  • 2011 | Journal Article
    ​ ​Heussinger C, Grason GM. ​Theory of crosslinked bundles of helical filaments: Intrinsic torques in self-limiting biopolymer assemblies​. ​​The Journal of Chemical Physics. ​2011;​135​(3). ​doi:10.1063/1.3610431. 
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  • 2011 | Journal Article
    ​ ​Roden J, Eisfeld A, Dvorak M, Bünermann O, Stienkemeier F. ​Vibronic line shapes of PTCDA oligomers in helium nanodroplets​. ​​The Journal of Chemical Physics. ​2011;​134​(5). ​doi:10.1063/1.3526749. 
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  • 2011 | Journal Article
    ​ ​Vink RLC, Neuhaus T, Loewen H. ​Fluid phase separation inside a static periodic field: An effectively two-dimensional critical phenomenon​. ​​The Journal of Chemical Physics. ​2011;​134​(20). ​doi:10.1063/1.3582903. 
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  • 2011 | Journal Article
    ​ ​Mata RA, Stoll H. ​An incremental correlation approach to excited state energies based on natural transition/localized orbitals​. ​​The Journal of Chemical Physics. ​2011;​134​(3):​​034122​. ​doi:10.1063/1.3522881. 
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  • 2011 | Journal Article
    ​ ​Fischer T, Vink RLC. ​Domain formation in membranes with quenched protein obstacles: Lateral heterogeneity and the connection to universality classes​. ​​The Journal of Chemical Physics. ​2011;​134​(5). ​doi:10.1063/1.3530587. 
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  • 2011 | Journal Article
    ​ ​Botschwina P, Oswald RB. ​On the equilibrium structures of the complexes H2C3H+ center dot Ar and c-C3H3+ center dot Ar: Results of explicitly correlated coupled cluster calculations​. ​​The Journal of Chemical Physics. ​2011;​134​(4). ​doi:10.1063/1.3525466. 
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  • 2010 | Journal Article
    ​ ​Buenermann O, Mudrich M, Weidemueller M, Stienkemeier F. ​Spectroscopy of Cs attached to helium nanodroplets (vol 121, 8880, 2004)​. ​​The Journal of Chemical Physics. ​2010;​133​(14). ​doi:10.1063/1.3491040. 
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  • 2010 | Journal Article
    ​ ​Kaatze U, Behrends R, von Roden K. ​Structural aspects in the dielectric properties of pentyl alcohols​. ​​The Journal of Chemical Physics. ​2010;​133​(9). ​doi:10.1063/1.3487524. 
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  • 2010 | Journal Article
    ​ ​Hoemberg M, Mueller M. ​Main phase transition in lipid bilayers: Phase coexistence and line tension in a soft, solvent-free, coarse-grained model​. ​​The Journal of Chemical Physics. ​2010;​132​(15). ​doi:10.1063/1.3369005. 
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  • 2010 | Journal Article
    ​ ​Debnarova A, Techert S, Schmatz S. ​Ab initio studies of ultrafast x-ray scattering of the photodissociation of iodine​. ​​The Journal of Chemical Physics. ​2010;​133​(12). ​doi:10.1063/1.3475567. 
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  • 2010 | Journal Article
    ​ ​Viggiano AA, Friedman JF, Shuman NS, Miller TM, Schaffer LC, Troe J. ​Experimental and modeling study of thermal rate coefficients and cross sections for electron attachment to C-60​. ​​The Journal of Chemical Physics. ​2010;​132​(19). ​doi:10.1063/1.3427530. 
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  • 2010 | Journal Article
    ​ ​von Benten RS, Liu Y, Abel B. ​Dynamical consequences of symmetry breaking in benzene and difluorobenzene​. ​​The Journal of Chemical Physics. ​2010;​133​(13). ​doi:10.1063/1.3497650. 
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  • 2010 | Journal Article
    ​ ​Forck RM, Dauster I, Schieweck Y, Zeuch T, Buck U, Oncak M, et al. ​Communications: Observation of two classes of isomers of hydrated electrons in sodium-water clusters​. ​​The Journal of Chemical Physics. ​2010;​132​(22). ​doi:10.1063/1.3439393. 
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  • 2010 | Journal Article
    ​ ​Dieterich JM, Werner, Hans-Joachim, Mata RA, Metz S, Thiel W. ​Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations​. ​​The Journal of Chemical Physics. ​2010;​132​(3):​​035101​. ​doi:10.1063/1.3280164. 
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  • 2010 | Journal Article
    ​ ​van Iersel MM, Mettin R, Benes NE, Schwarzer D, Keurentjes JTF. ​Sound-driven fluid dynamics in pressurized carbon dioxide​. ​​The Journal of Chemical Physics. ​2010;​133​(4). ​doi:10.1063/1.3463444. 
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  • 2009 | Journal Article
    ​ ​Pike DQ, Detcheverry FA, Mueller M, de Pablo JJ. ​Theoretically informed coarse grain simulations of polymeric systems​. ​​The Journal of Chemical Physics. ​2009;​131​(8). ​doi:10.1063/1.3187936. 
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  • 2009 | Journal Article | With Fulltext​ | 
    ​ ​Wassermann TN, Thelemann J, Zielke P, Suhm MA. ​The stiffness of a fully stretched polyethylene chain: A Raman jet spectroscopy extrapolation​. ​​The Journal of Chemical Physics. ​2009;​131​(16). ​doi:10.1063/1.3256221. 
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  • 2009 | Journal Article
    ​ ​Kandratsenka A, Schroeder J, Schwarzer D, Vikhrenko VS. ​Nonequilibrium molecular dynamics simulations of vibrational energy relaxation of HOD in D2O​. ​​The Journal of Chemical Physics. ​2009;​130​(17). ​doi:10.1063/1.3126781. 
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  • 2009 | Journal Article
    ​ ​Zausch J, Virnau P, Binder K, Horbach J, Vink RLC. ​Statics and dynamics of colloid-polymer mixtures near their critical point of phase separation: A computer simulation study of a continuous Asakura-Oosawa model​. ​​The Journal of Chemical Physics. ​2009;​130​(6). ​doi:10.1063/1.3071197. 
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  • 2009 | Journal Article
    ​ ​Hennig C, Schmatz S. ​Rotational effects in complex-forming bimolecular substitution reactions: A quantum-mechanical approach​. ​​The Journal of Chemical Physics. ​2009;​131​(22). ​doi:10.1063/1.3264684. 
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  • 2009 | Journal Article
    ​ ​Viggiano AA, Midey A, Eyet N, Bierbaum VM, Troe J. ​Dissociative excitation transfer in the reaction of O-2(a(1)Delta(g)) with OH-(H2O)(1,2) clusters​. ​​The Journal of Chemical Physics. ​2009;​131​(9). ​doi:10.1063/1.3212839. 
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  • 2009 | Review
    ​ ​Mognetti BM, Virnau P, Yelash L, Paul W, Binder K, Mueller M, et al. ​Coarse-grained models for fluids and their mixtures: Comparison of Monte Carlo studies of their phase behavior with perturbation theory and experiment​ [book review]. ​​The Journal of Chemical Physics. ​2009;​130​(4). ​doi:10.1063/1.3050353. 
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  • 2009 | Journal Article
    ​ ​Auzinsh M, Dashevskaya EI, Litvin I, Nikitin EE, Troe J. ​Lambda-doublet specificity in the low-temperature capture of NO(X (2)Pi(1/2)) in low rotational states by C+ ions​. ​​The Journal of Chemical Physics. ​2009;​130​(1). ​doi:10.1063/1.3043365. 
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  • 2009 | Journal Article
    ​ ​Frank S, Winkler RG. ​Mesoscale hydrodynamic simulation of short polyelectrolytes in electric fields​. ​​The Journal of Chemical Physics. ​2009;​131​(23). ​doi:10.1063/1.3274681. 
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  • 2009 | Journal Article
    ​ ​Wang J, Mueller M, Wang Z. ​Nucleation in A/B/AB blends: Interplay between microphase assembly and macrophase separation​. ​​The Journal of Chemical Physics. ​2009;​130​(15). ​doi:10.1063/1.3105340. 
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  • 2009 | Journal Article
    ​ ​Troe J, Miller TM, Viggiano AA. ​On the accuracy of thermionic electron emission models. I. Electron detachment from SF6-​. ​​The Journal of Chemical Physics. ​2009;​130​(24). ​doi:10.1063/1.3149782. 
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  • 2009 | Journal Article | With Fulltext​ | 
    ​ ​Xue Z, Suhm MA. ​Probing the stiffness of the simplest double hydrogen bond: The symmetric hydrogen bond modes of jet-cooled formic acid dimer​. ​​The Journal of Chemical Physics. ​2009;​131​(5). ​doi:10.1063/1.3191728. 
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  • 2009 | Journal Article
    ​ ​Bhattacharjee JK, Iwanowski I, Kaatze U. ​Bulk viscosity universality and scaling function near the binary liquid consolute point​. ​​The Journal of Chemical Physics. ​2009;​131​(17). ​doi:10.1063/1.3258279. 
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  • 2009 | Journal Article
    ​ ​Mata RA, Costa Cabral BJ, Millot C, Coutinho K, Canuto S. ​Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: A sequential molecular dynamics/quantum mechanical approach​. ​​The Journal of Chemical Physics. ​2009;​130​(1):​​014505​. ​doi:10.1063/1.3054184. 
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  • 2008 | Journal Article
    ​ ​Auzinsh M, Dashevskaya EI, Litvin I, Nikitin EE, Troe J. ​Nonadiabatic transitions between lambda-doubling states in the capture of a diatomic molecule by an ion​. ​​The Journal of Chemical Physics. ​2008;​128​(18). ​doi:10.1063/1.2913519. 
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  • 2008 | Journal Article
    ​ ​Mognetti BM, Yelash L, Virnau P, Paul W, Binder K, Mueller M, et al. ​Efficient prediction of thermodynamic properties of quadrupolar fluids from simulation of a coarse-grained model: The case of carbon dioxide​. ​​The Journal of Chemical Physics. ​2008;​128​(10). ​doi:10.1063/1.2837291. 
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  • 2008 | Journal Article
    ​ ​Hoemberg M, Mueller M. ​Generating multichain configurations of an inhomogeneous melt from the knowledge of single-chain properties​. ​​The Journal of Chemical Physics. ​2008;​128​(22). ​doi:10.1063/1.2939009. 
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  • 2008 | Journal Article
    ​ ​Mueller M, Daoulas KC. ​Calculating the free energy of self-assembled structures by thermodynamic integration​. ​​The Journal of Chemical Physics. ​2008;​128​(2). ​doi:10.1063/1.2818565. 
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  • 2008 | Journal Article
    ​ ​Kolos R, Gronowski M, Botschwina P. ​Matrix isolation IR spectroscopic and ab initio studies of C(3)N(-) and related species​. ​​The Journal of Chemical Physics. ​2008;​128​(15). ​doi:10.1063/1.2902289. 
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  • 2008 | Journal Article
    ​ ​van Doren JM, Miller TM, Viggiano AA, Spanel P, Smith D, Bopp JC, et al. ​Experimental and theoretical investigation of electron attachment to SF(5)Cl​. ​​The Journal of Chemical Physics. ​2008;​128​(9). ​doi:10.1063/1.2831767. 
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  • 2008 | Journal Article
    ​ ​Botschwina P, Oswald RB. ​Carbon chains of type C(2n+1)N(-) (n=2-6): A theoretical study of potential interstellar anions​. ​​The Journal of Chemical Physics. ​2008;​129​(4). ​doi:10.1063/1.2949093. 
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  • 2008 | Journal Article
    ​ ​Iwanowski I, Mirzaev SZ, Kaatzeb U. ​Relaxation rate and scaling function of the critical system 3-methylpentane-nitroethane-cyclohexane​. ​​The Journal of Chemical Physics. ​2008;​129​(6). ​doi:10.1063/1.2965521. 
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  • 2008 | Journal Article
    ​ ​Bopp JC, Miller TM, Viggiano AA, Troe J. ​Experimental and theoretical study of the ion-ion mutual neutralization reactions Ar++SFn- (n=6, 5, and 4)​. ​​The Journal of Chemical Physics. ​2008;​129​(7). ​doi:10.1063/1.2965130. 
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  • 2008 | Journal Article
    ​ ​Mata RA, Werner, Hans-Joachim, Schütz M. ​Correlation regions within a localized molecular orbital approach​. ​​The Journal of Chemical Physics. ​2008;​128​(14). ​doi:10.1063/1.2884725. 
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  • 2008 | Journal Article
    ​ ​Mata RA, Werner, Hans-Joachirn, Thiel S, Thiel W. ​Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase​. ​​The Journal of Chemical Physics. ​2008;​128​(2). ​doi:10.1063/1.2823055. 
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  • 2008 | Journal Article
    ​ ​Mueller M, Daoulas KC. ​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​. ​​The Journal of Chemical Physics. ​2008;​129​(16). ​doi:10.1063/1.2997345. 
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  • 2008 | Journal Article
    ​ ​Troe J, Ushakov VG. ​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​. ​​The Journal of Chemical Physics. ​2008;​128​(20). ​doi:10.1063/1.2917201. 
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  • 2007 | Journal Article
    ​ ​Troe J, Miller TM, Viggiano AA. ​Low-energy electron attachment to SF(6). I. Kinetic modeling of nondissociative attachment​. ​​The Journal of Chemical Physics. ​2007;​127​(24). ​doi:10.1063/1.2804761. 
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  • 2007 | Journal Article
    ​ ​Troe J, Miller TM, Viggiano AA. ​Low-energy electron attachment to SF(6). II. Temperature and pressure dependences of dissociative attachment​. ​​The Journal of Chemical Physics. ​2007;​127​(24). ​doi:10.1063/1.2804762. 
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  • 2007 | Journal Article
    ​ ​Reinhard F, Grubmüller H. ​Estimation of absolute solvent and solvation shell entropies via permutation reduction​. ​​The Journal of Chemical Physics. ​2007;​126​(1). ​doi:10.1063/1.2400220. 
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  • 2007 | Journal Article
    ​ ​Bauerecker S, Wargenau A, Schultze M, Kessler T, Tuckermann R, Reichardt J. ​Observation of a transition in the water-nanoparticle formation process at 167 K​. ​​The Journal of Chemical Physics. ​2007;​126​(13). ​doi:10.1063/1.2713099. 
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  • 2007 | Journal Article
    ​ ​Froehlich MG, Vana P, Zifferer G. ​Shielding effects in polymer-polymer reactions. II. Reactions between linear and star-branched chains with up to six arms​. ​​The Journal of Chemical Physics. ​2007;​127​(16). ​doi:10.1063/1.2780167. 
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  • 2007 | Journal Article
    ​ ​Larsen RW, Zielke P, Suhm MA. ​Hydrogen-bonded OH stretching modes of methanol clusters: A combined IR and Raman isotopomer study​. ​​The Journal of Chemical Physics. ​2007;​126​(19). ​doi:10.1063/1.2732745. 
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  • 2007 | Journal Article
    ​ ​Lim IS, Botschwina P, Oswald RB, Barone V, Stoll H, Schwerdtfeger P. ​Calculated spectroscopic and electric properties of the alkali metal-ammonia complexes from K-n-NH3 to Fr-n-NH3 (n=0,+1)​. ​​The Journal of Chemical Physics. ​2007;​127​(10). ​doi:10.1063/1.2749517. 
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  • 2007 | Journal Article
    ​ ​Wassermann TN, Rice CA, Suhm MA, Luckhaus D. ​Hydrogen bonding lights up overtones in pyrazoles​. ​​The Journal of Chemical Physics. ​2007;​127​(23). ​doi:10.1063/1.2806181. 
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  • 2007 | Journal Article
    ​ ​Dashevskaya EI, Litvin I, Nikitin EE, Troe J. ​Interpretation of the vibrational relaxation of H-2 in H-2 within the semiclassical effective mass approach​. ​​The Journal of Chemical Physics. ​2007;​127​(11). ​doi:10.1063/1.2766949. 
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  • 2007 | Journal Article
    ​ ​Rice CA, Dauster I, Suhm MA. ​Infrared spectroscopy of pyrrole-2-carboxaldehyde and its dimer: A planar beta-sheet peptide model?​. ​​The Journal of Chemical Physics. ​2007;​126​(13). ​doi:10.1063/1.2715584. 
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  • 2007 | Journal Article
    ​ ​Viggiano AA, Miller TM, Friedman JF, Troe J. ​Low-energy electron attachment to SF(6). III. From thermal detachment to the electron affinity of SF(6)​. ​​The Journal of Chemical Physics. ​2007;​127​(24). ​doi:10.1063/1.2804764. 
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  • 2006 | Journal Article
    ​ ​Larsen RW, Suhm MA. ​Cooperative organic hydrogen bonds: The librational modes of cyclic methanol clusters​. ​​The Journal of Chemical Physics. ​2006;​125​(15). ​doi:10.1063/1.2358349. 
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  • 2006 | Journal Article
    ​ ​Lange OF, Grubmüller H. ​Collective Langevin dynamics of conformational motions in proteins​. ​​The Journal of Chemical Physics. ​2006;​124​(21). ​doi:10.1063/1.2199530. 
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  • 2006 | Journal Article
    ​ ​Otto M, Aspelmeier T, Zippelius A. ​Microscopic dynamics of thin hard rods​. ​​The Journal of Chemical Physics. ​2006;​124​(15):​​154907​. ​doi:10.1063/1.2186325. 
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  • 2006 | Review
    ​ ​Haller J, Behrends R, Kaatze U. ​Critical fluctuations of the micellar triethylene glycol monoheptyl ether-water system​ [book review]. ​​The Journal of Chemical Physics. ​2006;​124​(12). ​doi:10.1063/1.2179424. 
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  • 2006 | Journal Article
    ​ ​van Doren JM, Friedman JF, Miller TM, Viggiano AA, Denifl S, Scheier P, et al. ​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​. ​​The Journal of Chemical Physics. ​2006;​124​(12). ​doi:10.1063/1.2176613. 
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  • 2006 | Journal Article
    ​ ​MacDowell LG, Mueller M. ​Adsorption of polymers on a brush: Tuning the order of the wetting phase transition​. ​​The Journal of Chemical Physics. ​2006;​124​(8). ​doi:10.1063/1.2172597. 
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  • 2006 | Journal Article
    ​ ​Debnarova A, Techert S, Schmatz S. ​Ab initio treatment of time-resolved x-ray scattering: Application to the photoisomerization of stilbene​. ​​The Journal of Chemical Physics. ​2006;​125​(22). ​doi:10.1063/1.2400231. 
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  • 2006 | Journal Article
    ​ ​Iwanowski I, Sattarow A, Behrends R, Mirzaev SZ, Kaatze U. ​Dynamic scaling of the critical binary mixture methanol-hexane​. ​​The Journal of Chemical Physics. ​2006;​124​(14). ​doi:10.1063/1.2179073. 
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  • 2006 | Journal Article
    ​ ​Daoulas KC, Mueller M. ​Single chain in mean field simulations: Quasi-instantaneous field approximation and quantitative comparison with Monte Carlo simulations​. ​​The Journal of Chemical Physics. ​2006;​125​(18). ​doi:10.1063/1.2364506. 
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  • 2006 | Journal Article
    ​ ​Mirzaev SZ, Behrends R, Heimburg T, Haller J, Kaatze U. ​Critical behavior of 2,6-dimethylpyridine-water: Measurements of specific heat, dynamic light scattering, and shear viscosity​. ​​The Journal of Chemical Physics. ​2006;​124​(14). ​doi:10.1063/1.2188396. 
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  • 2006 | Journal Article
    ​ ​Behrends R, Fuchs K, Kaatze U, Hayashi Y, Feldman Y. ​Dielectric properties of glycerol/water mixtures at temperatures between 10 and 50 degrees C​. ​​The Journal of Chemical Physics. ​2006;​124​(14). ​doi:10.1063/1.2188391. 
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  • 2006 | Journal Article
    ​ ​Chopra M, Mueller M, de Pablo JJ. ​Order-parameter-based Monte Carlo simulation of crystallization​. ​​The Journal of Chemical Physics. ​2006;​124​(13). ​doi:10.1063/1.2178324. 
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  • 2006 | Journal Article
    ​ ​Hanke E, von Roden K, Kaatze U. ​Hydrogen network fluctuations of associating liquids: Dielectric relaxation of ethylene glycol oligomers and their mixtures with water​. ​​The Journal of Chemical Physics. ​2006;​125​(8). ​doi:10.1063/1.2338315. 
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  • 2006 | Journal Article
    ​ ​Mata RA, Werner, Hans-Joachim. ​Calculation of smooth potential energy surfaces using local electron correlation methods​. ​​The Journal of Chemical Physics. ​2006;​125​(18). ​doi:10.1063/1.2364487. 
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  • 2006 | Journal Article
    ​ ​Wald C, Goldbart PM, Zippelius A. ​Glassy correlations and microstructures in randomly cross-linked homopolymer blends​. ​​The Journal of Chemical Physics. ​2006;​124​(21). ​doi:10.1063/1.2200697. 
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  • 2005 | Journal Article
    ​ ​Kuo JL, Klein ML, Kuhs WF. ​The effect of proton disorder on the structure of ice-Ih: A theoretical study​. ​​The Journal of Chemical Physics. ​2005;​123​(13). ​doi:10.1063/1.2036971. 
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  • 2005 | Journal Article
    ​ ​Kroger H, Reinke P, Buttner M, Oelhafen P. ​Gold cluster formation on a fullerene surface​. ​​The Journal of Chemical Physics. ​2005;​123​(11). ​doi:10.1063/1.2018838. 
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  • 2005 | Journal Article
    ​ ​Dashevskaya EI, Litvin I, Nikitin EE, Troe J. ​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​. ​​The Journal of Chemical Physics. ​2005;​122​(18). ​doi:10.1063/1.1889425. 
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  • 2005 | Journal Article
    ​ ​Schmatz S. ​Four-mode quantum calculations of resonance states in complex-forming bimolecular reactions: Cl-+CH3Br​. ​​The Journal of Chemical Physics. ​2005;​122​(23). ​doi:10.1063/1.1924406. 
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  • 2005 | Journal Article
    ​ ​Lowe H, Mueller P, Zippelius A. ​Rheology of gelling polymers in the Zimm model​. ​​The Journal of Chemical Physics. ​2005;​122​(1). ​doi:10.1063/1.1813433. 
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  • 2005 | Journal Article
    ​ ​Muga JG, Seidel D, Hegerfeldt GC. ​Quantum kinetic energy densities: An operational approach​. ​​The Journal of Chemical Physics. ​2005;​122​(15). ​doi:10.1063/1.1875052. 
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  • 2005 | Journal Article
    ​ ​Hamon S, Speck T, Mitchell J, Rowe B, Troe J. ​Experimental and modeling study of the ion-molecule association reaction H3O++H2O(+M)-> H5O2+(+M)​. ​​The Journal of Chemical Physics. ​2005;​123​(5). ​doi:10.1063/1.1935520. 
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  • 2005 | Journal Article
    ​ ​Farnik M, Toennies JP. ​Ion-molecule reactions in He-4 droplets: Flying nano-cryo-reactors​. ​​The Journal of Chemical Physics. ​2005;​122​(1). ​doi:10.1063/1.1815272. 
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  • 2005 | Journal Article
    ​ ​Hennig C, Schmatz S. ​Four-dimensional quantum study on exothermic complex-forming reactions: Cl-+CH3Br -> ClCH3+Br-​. ​​The Journal of Chemical Physics. ​2005;​122​(23). ​doi:10.1063/1.1924407. 
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  • 2004 | Journal Article
    ​ ​Dashevskaya EI, Litvin I, Nikitin EE, Troe J. ​Quantum scattering and adiabatic channel treatment of the low-energy and low-temperature capture of a rotating quadrupolar molecule by an ion​. ​​The Journal of Chemical Physics. ​2004;​120​(21):​​9989​-9997​. ​doi:10.1063/1.1724822. 
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  • 2004 | Journal Article
    ​ ​Baucke E, Behrends R, Fuchs K, Hagen R, Kaatze U. ​Kinetics of Ca2+ complexation with some carbohydrates in aqueous solutions​. ​​The Journal of Chemical Physics. ​2004;​120​(17):​​8118​-8124​. ​doi:10.1063/1.1690243. 
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  • 2004 | Journal Article
    ​ ​Deppe SF, Wachsmuth U, Abel B, Bittererova M, Grebenshchikov SY, Siebert R, et al. ​Resonance spectrum and dissociation dynamics of ozone in the B-3(2) electronically excited state: Experiment and theory​. ​​The Journal of Chemical Physics. ​2004;​121​(11):​​5191​-5200​. ​doi:10.1063/1.1778381. 
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  • 2004 | Journal Article
    ​ ​Iwanowski I, Behrends R, Kaatze U. ​Critical fluctuations near the consolute point of n-pentanol-nitromethane. An ultrasonic spectrometry, dynamic light scattering, and shear viscosity study​. ​​The Journal of Chemical Physics. ​2004;​120​(19):​​9192​-9198​. ​doi:10.1063/1.1703524. 
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  • 2004 | Journal Article
    ​ ​Behrends R, Iwanowski I, Kosmowska M, Szala A, Kaatze U. ​Sound attenuation, shear viscosity, and mutual diffusivity behavior in the nitroethane-cyclohexane critical mixture​. ​​The Journal of Chemical Physics. ​2004;​121​(12):​​5929​-5934​. ​doi:10.1063/1.1781614. 
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  • 2004 | Journal Article
    ​ ​Farnik M, Nesbitt DJ. ​Intramolecular energy transfer between oriented chromophores: High-resolution infrared spectroscopy of HCl trimer​. ​​The Journal of Chemical Physics. ​2004;​121​(24):​​12386​-12395​. ​doi:10.1063/1.1814102. 
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  • 2004 | Journal Article
    ​ ​Hennig C, Schmatz S. ​State-selected dynamics of the complex-forming bimolecular reaction Cl-+CH3Cl '-> ClCH3+Cl '(-): A four-dimensional quantum scattering study​. ​​The Journal of Chemical Physics. ​2004;​121​(1):​​220​-236​. ​doi:10.1063/1.1756135. 
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  • 2004 | Journal Article
    ​ ​Dopfer O, Olkhov RV, Mladenovic M, Botschwina P. ​Intermolecular interaction in an open-shell pi-bound cationic complex: IR spectrum and coupled cluster calculations for C2H2+-Ar​. ​​The Journal of Chemical Physics. ​2004;​121​(4):​​1744​-1753​. ​doi:10.1063/1.1765091. 
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  • 2004 | Journal Article
    ​ ​Bochenkova AV, Suhm MA, Granovsky AA, Nemukhin AV. ​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)​. ​​The Journal of Chemical Physics. ​2004;​120​(8):​​3732​-3743​. ​doi:10.1063/1.1642596. 
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  • 2004 | Journal Article
    ​ ​Jetzki M, Bonnamy A, Signorell R. ​Vibrational delocalization in ammonia aerosol particles​. ​​The Journal of Chemical Physics. ​2004;​120​(24):​​11775​-11784​. ​doi:10.1063/1.1752889. 
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  • 2004 | Journal Article
    ​ ​Hagen R, Kaatze U. ​Conformational kinetics of disaccharides in aqueous solutions​. ​​The Journal of Chemical Physics. ​2004;​120​(20):​​9656​-9664​. ​doi:10.1063/1.1701835. 
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  • 2003 | Journal Article
    ​ ​Signorell R. ​Verification of the vibrational exciton approach for CO2 and N2O nanoparticles​. ​​The Journal of Chemical Physics. ​2003;​118​(6):​​2707​-2715​. ​doi:10.1063/1.1531622. 
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  • 2003 | Journal Article
    ​ ​Farnik M, Toennies JP. ​The influence of embedded atoms, molecules, and clusters on the lifetimes of electron bubbles in large He-4 droplets​. ​​The Journal of Chemical Physics. ​2003;​118​(9):​​4176​-4182​. ​doi:10.1063/1.1539851. 
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  • 2003 | Journal Article
    ​ ​Halstenberg S, Schrader W, Das P, Bhattacharjee JK, Kaatze U. ​Critical fluctuations in the domain structure of lipid membranes​. ​​The Journal of Chemical Physics. ​2003;​118​(12):​​5683​-5691​. ​doi:10.1063/1.1555634. 
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  • 2003 | Journal Article
    ​ ​Schmatz S, Hauschildt J. ​Four-mode calculation of resonance states of intermediate complexes in the S(N)2 reaction Cl-+CH3Cl '-> ClCH3+Cl '(-)​. ​​The Journal of Chemical Physics. ​2003;​118​(10):​​4499​-4516​. ​doi:10.1063/1.1541626. 
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  • 2003 | Journal Article
    ​ ​Marquardt R, Quack M, Thanopulos I, Luckhaus D. ​Tunneling dynamics of the NH chromophore in NHD2 during and after coherent infrared excitation​. ​​The Journal of Chemical Physics. ​2003;​118​(2):​​643​-658​. ​doi:10.1063/1.1514577. 
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  • 2003 | Journal Article
    ​ ​Farnik M, Davis S, Nesbitt DJ. ​Probing hydrogen bond potential surfaces for out-of-plane geometries: Near-infrared combination band torsional (v(6)) spectroscopy in (HCl)(2)​. ​​The Journal of Chemical Physics. ​2003;​118​(22):​​10137​-10148​. ​doi:10.1063/1.1571822. 
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  • 2003 | Journal Article
    ​ ​Schröder GF, Grubmüller H. ​Maximum likelihood trajectories from single molecule fluorescence resonance energy transfer experiments​. ​​The Journal of Chemical Physics. ​2003;​119​(18):​​9920​-9924​. ​doi:10.1063/1.1616511. 
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  • 2003 | Journal Article
    ​ ​Bizzocchi L, Degli Esposti C, Botschwina P. ​Millimeter-wave spectroscopy and coupled cluster calculations for a new phosphorus-carbon chain: HC5P​. ​​The Journal of Chemical Physics. ​2003;​119​(1):​​170​-175​. ​doi:10.1063/1.1576380. 
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  • 2003 | Journal Article
    ​ ​Reinke P, Feldermann H, Oelhafen P. ​C-60 bonding to graphite and boron nitride surfaces​. ​​The Journal of Chemical Physics. ​2003;​119​(23):​​12547​-12552​. ​doi:10.1063/1.1625914. 
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  • 2003 | Journal Article
    ​ ​Hold U, Lenzer T, Luther K, Symonds AC. ​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​. ​​The Journal of Chemical Physics. ​2003;​119​(21):​​11192​-11211​. ​doi:10.1063/1.1622382. 
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  • 2003 | Journal Article
    ​ ​Behrends R, Kaatze U, Schach M. ​Scaling function of the critical binary mixture methanol-cyclohexane​. ​​The Journal of Chemical Physics. ​2003;​119​(15):​​7957​-7963​. ​doi:10.1063/1.1610448. 
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  • 2003 | Journal Article
    ​ ​Huckauf A, Jager W, Botschwina P, Oswald RB. ​The Ar-HCCCN van der Waals complex: Microwave spectroscopy and coupled cluster calculations​. ​​The Journal of Chemical Physics. ​2003;​119​(15):​​7749​-7755​. ​doi:10.1063/1.1609978. 
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  • 2003 | Journal Article
    ​ ​Mladenovic M. ​On intervector angle descriptions and their numerical implementation for solving molecular problems​. ​​The Journal of Chemical Physics. ​2003;​119​(22):​​11513​-11525​. ​doi:10.1063/1.1623485. 
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  • 2003 | Journal Article
    ​ ​Liu YQ, Jager W. ​Microwave and ab initio studies of the internal rotation of ethylene in the Ar-ethylene and Ne-ethylene van der Waals complexes​. ​​The Journal of Chemical Physics. ​2003;​119​(16):​​8449​-8463​. ​doi:10.1063/1.1609974. 
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  • 2003 | Journal Article
    ​ ​Orzechowski K, Pajdowska M, Fuchs K, Kaatze U. ​Complex formation in binary propionic acid-triethylamine mixtures: A dielectric relaxation and titration study​. ​​The Journal of Chemical Physics. ​2003;​119​(16):​​8558​-8566​. ​doi:10.1063/1.1613635. 
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  • 2003 | Journal Article
    ​ ​Farnik M, Weimann M, Suhm MA. ​Acidic protons before take-off: A comparative jet Fourier transform infrared study of small HCl- and HBr-solvent complexes​. ​​The Journal of Chemical Physics. ​2003;​118​(22):​​10120​-10136​. ​doi:10.1063/1.1571525. 
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  • 2003 | Journal Article
    ​ ​Marquardt R, Quack M, Thanopulos I, Luckhaus D. ​A global electric dipole function of ammonia and isotopomers in the electronic ground state​. ​​The Journal of Chemical Physics. ​2003;​119​(20):​​10724​-10732​. ​doi:10.1063/1.1617272. 
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  • 2003 | Journal Article
    ​ ​Luckhaus D. ​The vibrational spectrum of HONO: Fully coupled 6D direct dynamics​. ​​The Journal of Chemical Physics. ​2003;​118​(19):​​8797​-8806​. ​doi:10.1063/1.1567713. 
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  • 2003 | Journal Article
    ​ ​Hegerfeldt GC, Seidel D. ​Blinking molecules: Determination of photophysical parameters from the intensity correlation function​. ​​The Journal of Chemical Physics. ​2003;​118​(17):​​7741​-7746​. ​doi:10.1063/1.1563615. 
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  • 2003 | Journal Article
    ​ ​Dashevskaya EI, Maergoiz AI, Troe J, Litvin I, Nikitin EE. ​Low-temperature behavior of capture rate constants for inverse power potentials​. ​​The Journal of Chemical Physics. ​2003;​118​(16):​​7313​-7320​. ​doi:10.1063/1.1562159. 
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  • 2003 | Journal Article
    ​ ​Neufeld AA, Schwarzer D, Schroeder J, Troe J. ​Molecular dynamics approach to vibrational energy relaxation: Quantum-classical versus purely classical nonequilibrium simulations​. ​​The Journal of Chemical Physics. ​2003;​119​(5):​​2502​-2512​. ​doi:10.1063/1.1587125. 
    ​Details  DOI  WoS 
  • 2003 | Journal Article
    ​ ​Emmeluth C, Suhm MA, Luckhaus D. ​A monomers-in-dimers model for carboxylic acid dimers​. ​​The Journal of Chemical Physics. ​2003;​118​(5):​​2242​-2255​. ​doi:10.1063/1.1532339. 
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  • 2002 | Journal Article
    ​ ​Behrends R, Telgmann T, Kaatze U. ​The binary system triethylamine-water near its critical consolute point: An ultrasonic spectrometry, dynamic light scattering, and shear viscosity study​. ​​The Journal of Chemical Physics. ​2002;​117​(21):​​9828​-9837​. ​doi:10.1063/1.1517609. 
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  • 2002 | Journal Article
    ​ ​Lobban C, Finney JL, Kuhs WF. ​The p-T dependency of the ice II crystal structure and the effect of helium inclusion​. ​​The Journal of Chemical Physics. ​2002;​117​(8):​​3928​-3934​. ​doi:10.1063/1.1495837. 
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  • 2002 | Journal Article
    ​ ​Jetzki M, Signorell R. ​The competition between hydrogen bonding and chemical change in carbohydrate nanoparticles​. ​​The Journal of Chemical Physics. ​2002;​117​(17):​​8063​-8073​. ​doi:10.1063/1.1510744. 
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  • 2002 | Journal Article
    ​ ​Hamon S, Speck T, Mitchell J, Rowe BR, Troe J. ​Experimental and theoretical study of the ion-molecule association reaction NH4++NH3(+M)-> N2H7+(+M)​. ​​The Journal of Chemical Physics. ​2002;​117​(6):​​2557​-2567​. ​doi:10.1063/1.1491409. 
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  • 2002 | Journal Article
    ​ ​Schmatz S, Botschwina P, Hauschildt J, Schinke R. ​Resonances in S(N)2 reactions: Two-mode quantum calculations for Cl-+CH3Br on a coupled-cluster potential energy surface​. ​​The Journal of Chemical Physics. ​2002;​117​(21):​​9710​-9718​. ​doi:10.1063/1.1516799. 
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  • 2002 | Journal Article
    ​ ​Vollmayr-Lee K, Kob W, Binder K, Zippelius A. ​Dynamical heterogeneities below the glass transition​. ​​The Journal of Chemical Physics. ​2002;​116​(12):​​5158​-5166​. ​doi:10.1063/1.1453962. 
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  • 2002 | Journal Article
    ​ ​Reiche F, Abel B, Beck RD, Rizzo TR. ​Double-resonance overtone photofragment spectroscopy of trans-HONO. II. State- and time-resolved dissociation and OH-product state distributions​. ​​The Journal of Chemical Physics. ​2002;​116​(23):​​10267​-10276​. ​doi:10.1063/1.1471236. 
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  • 2002 | Journal Article
    ​ ​Müller EM, Meijere A, Grubmüller H. ​Predicting unimolecular chemical reactions: Chemical flooding​. ​​The Journal of Chemical Physics. ​2002;​116​(3):​​897​-905​. ​doi:10.1063/1.1427722. 
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  • 2002 | Journal Article
    ​ ​Kaatze U, Rupprecht A. ​Hydrophobic hydration and concentration fluctuations in aqueous solutions of urea derivatives. Evidence from dielectric and ultrasonic spectrometry​. ​​The Journal of Chemical Physics. ​2002;​117​(10):​​4936​-4939​. ​doi:10.1063/1.1497634. 
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  • 2002 | Journal Article
    ​ ​Botschwina P, Oswald RB. ​The anionic complex Cl-center dot center dot center dot HCCH: Results of large-scale coupled cluster calculations​. ​​The Journal of Chemical Physics. ​2002;​117​(10):​​4800​-4802​. ​doi:10.1063/1.1497643. 
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  • 2002 | Journal Article
    ​ ​Maergoiz AI, Nikitin EE, Troe J, Ushakov VG. ​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)​. ​​The Journal of Chemical Physics. ​2002;​117​(9):​​4201​-4213​. ​doi:10.1063/1.1496463. 
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  • 2002 | Journal Article
    ​ ​Dopfer O, Luckhaus D. ​Rovibrational calculations for CH3+-Rg (Rg=He,Ne): The prototype disk-and-ball dimer​. ​​The Journal of Chemical Physics. ​2002;​116​(3):​​1012​-1021​. ​doi:10.1063/1.1421614. 
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  • 2002 | Journal Article
    ​ ​Fuchs K, Kaatze U. ​Dielectric spectra of mono- and disaccharide aqueous solutions​. ​​The Journal of Chemical Physics. ​2002;​116​(16):​​7137​-7144​. ​doi:10.1063/1.1463426. 
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  • 2002 | Journal Article
    ​ ​Wester R, Hechtfischer U, Knoll L, Lange M, Levin J, Scheffel M, et al. ​Relaxation dynamics of deuterated formyl and isoformyl cations​. ​​The Journal of Chemical Physics. ​2002;​116​(16):​​7000​-7011​. ​doi:10.1063/1.1461812. 
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  • 2002 | Journal Article
    ​ ​Polacek R, Stenger J, Kaatze U. ​Chair-chair conformational flexibility, pseudorotation, and exocyclic group isomerization of monosaccharides in water​. ​​The Journal of Chemical Physics. ​2002;​116​(7):​​2973​-2982​. ​doi:10.1063/1.1436123. 
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  • 2002 | Journal Article
    ​ ​Botschwina P, Sanz ME, McCarthy MC, Thaddeus P. ​Ab initio theory and rotational spectra of linear carbon chains SiCnS​. ​​The Journal of Chemical Physics. ​2002;​116​(24):​​10719​-10729​. ​doi:10.1063/1.1473807. 
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  • 2002 | Journal Article
    ​ ​Reinke P, Oelhafen P. ​Surface modification of C-60 by ion irradiation studied with photoelectron spectroscopy​. ​​The Journal of Chemical Physics. ​2002;​116​(22):​​9850​-9855​. ​doi:10.1063/1.1476320. 
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  • 2002 | Journal Article
    ​ ​Chazallon B, Kuhs WF. ​In situ structural properties of N-2-, O-2-, and air-clathrates by neutron diffraction​. ​​The Journal of Chemical Physics. ​2002;​117​(1):​​308​-320​. ​doi:10.1063/1.1480861. 
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  • 2002 | Journal Article
    ​ ​Hartke B, Charvat A, Reich M, Abel B. ​Experimental and theoretical investigation of microsolvation of Na+-ions in the gas phase by high resolution mass spectrometry and global cluster geometry optimization​. ​​The Journal of Chemical Physics. ​2002;​116​(9):​​3588​-3600​. ​doi:10.1063/1.1436109. 
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  • 2001 | Journal Article
    ​ ​Abel B, Lange N, Troe J. ​Specific rate constants k(E, J) for the dissociation of NO2. II. Linewidths of rotationally selected NO2 near to the dissociation threshold​. ​​The Journal of Chemical Physics. ​2001;​115​(14):​​6531​-6537​. ​doi:10.1063/1.1398306. 
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  • 2001 | Journal Article
    ​ ​Troe J, Ushakov VG. ​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​. ​​The Journal of Chemical Physics. ​2001;​115​(8):​​3621​-3628​. ​doi:10.1063/1.1388201. 
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  • 2001 | Journal Article
    ​ ​Abel B, Kirmse B, Troe J, Schwarzer D. ​Specific rate constants k(E, J) for the dissociation of NO2. I. Time-resolved study of rotational dependencies​. ​​The Journal of Chemical Physics. ​2001;​115​(14):​​6522​-6530​. ​doi:10.1063/1.1398305. 
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  • 2001 | Journal Article
    ​ ​Signorell R, Hollenstein U, Merkt F. ​High-resolution photoelectron spectroscopic study of the first electronic states of Kr-2(+)​. ​​The Journal of Chemical Physics. ​2001;​114​(22):​​9840​-9851​. ​doi:10.1063/1.1370939. 
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  • 2001 | Journal Article
    ​ ​Schafer-Bung B, Engels B, Taylor TR, Neumark DM, Botschwina P, Peric M. ​Measurement and theoretical simulation of the HCCO- anion photoelectron spectrum​. ​​The Journal of Chemical Physics. ​2001;​115​(4):​​1777​-1788​. ​
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  • 2001 | Journal Article
    ​ ​Itoh H, Tse JS, Kawamura K. ​The structure and dynamics of doubly occupied Ar hydrate​. ​​The Journal of Chemical Physics. ​2001;​115​(20):​​9414​-9420​. ​doi:10.1063/1.1414378. 
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  • 2001 | Journal Article
    ​ ​Schwerdtfeger S, Kohler F, Pottel R, Kaatze U. ​Dielectric relaxation of hydrogen bonded liquids: Mixtures of monohydric alcohols with n-alkanes​. ​​The Journal of Chemical Physics. ​2001;​115​(9):​​4186​-4194​. ​doi:10.1063/1.1389293. 
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  • 2001 | Journal Article
    ​ ​Schmatz S, Botschwina P, Hauschildt J, Schinke R. ​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​. ​​The Journal of Chemical Physics. ​2001;​114​(12):​​5233​-5245​. ​doi:10.1063/1.1350902. 
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  • 2000 | Journal Article
    ​ ​Mladenovic M. ​Rovibrational Hamiltonians for general polyatomic molecules in spherical polar parametrization. III. Global vs local axis system and angular coordinates​. ​​The Journal of Chemical Physics. ​2000;​113​(23):​​10524​-10534​. ​
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  • 2000 | Journal Article
    ​ ​Mladenovic M. ​Rovibrational Hamiltonians for general polyatomic molecules in spherical polar parametrization. I. Orthogonal representations​. ​​The Journal of Chemical Physics. ​2000;​112​(3):​​1070​-1081​. ​
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  • 2000 | Journal Article
    ​ ​Mladenovic M. ​Rovibrational Hamiltonians for general polyatomic molecules in spherical polar parametrization. II. Nonorthogonal descriptions of internal molecular geometry​. ​​The Journal of Chemical Physics. ​2000;​112​(3):​​1082​-1095​. ​
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  • 2000 | Journal Article
    ​ ​Lobban C, Finney JL, Kuhs WF. ​The structure and ordering of ices III and V​. ​​The Journal of Chemical Physics. ​2000;​112​(16):​​7169​-7180​. ​doi:10.1063/1.481282. 
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  • 2000 | Journal Article
    ​ ​Weis V, Bennati M, Rosay M, Griffin RG. ​Solid effect in the electron spin dressed state: A new approach for dynamic nuclear polarization​. ​​The Journal of Chemical Physics. ​2000;​113​(16):​​6795​-6802​. ​doi:10.1063/1.1310599. 
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  • 2000 | Review
    ​ ​Bettinger HF, Schleyer PV, Schaefer HF, Schreiner PR, Kaiser RI, Lee YT. ​The reaction of benzene with a ground state carbon atom, C(P-3(j))​ [book review]. ​​The Journal of Chemical Physics. ​2000;​113​(10):​​4250​-4264​. ​doi:10.1063/1.1286300. 
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  • 2000 | Review
    ​ ​Harding LB, Maergoiz AI, Troe J, Ushakov VG. ​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​ [book review]. ​​The Journal of Chemical Physics. ​2000;​113​(24):​​11019​-11034​. ​doi:10.1063/1.1314374. 
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  • 2000 | Journal Article
    ​ ​Bizzocchi L, Esposti CD, Botschwina P. ​Millimeter-wave spectroscopy and coupled cluster calculations for NCCP​. ​​The Journal of Chemical Physics. ​2000;​113​(4):​​1465​-1472​. ​doi:10.1063/1.481934. 
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  • 2000 | Journal Article
    ​ ​Hold U, Lenzer T, Luther K, Reihs K, Symonds AC. ​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​. ​​The Journal of Chemical Physics. ​2000;​112​(9):​​4076​-4089​. ​doi:10.1063/1.480957. 
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  • 2000 | Journal Article
    ​ ​Lenzer T, Luther K, Reihs K, Symonds AC. ​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)​. ​​The Journal of Chemical Physics. ​2000;​112​(9):​​4090​-4110​. ​doi:10.1063/1.480958. 
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  • 2000 | Journal Article
    ​ ​Hoper U, Botschwina P, Koppel H. ​Theoretical study of the Jahn-Teller effect in (X)over-tilde E-2 CH3O​. ​​The Journal of Chemical Physics. ​2000;​112​(9):​​4132​-4142​. ​
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  • 2000 | Journal Article
    ​ ​Reiche F, Abel B, Beck RD, Rizzo TR. ​Double-resonance overtone photofragment spectroscopy of trans-HONO. I. Spectroscopy and intramolecular dynamics​. ​​The Journal of Chemical Physics. ​2000;​112​(20):​​8885​-8898​. ​doi:10.1063/1.481502. 
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  • 2000 | Journal Article
    ​ ​Botschwina P, Oswald RB, Linnartz H, Verdes D. ​The nu(1) and nu(2) bands of Ar center dot center dot center dot HN2+: A joint theoretical/experimental study​. ​​The Journal of Chemical Physics. ​2000;​113​(7):​​2736​-2740​. ​doi:10.1063/1.1305263. 
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  • 2000 | Journal Article
    ​ ​Gordon VD, Nathan ES, Apponi AJ, McCarthy MC, Thaddeus P, Botschwina P. ​Structures of the linear silicon carbides SiC4 and SiC6: Isotopic substitution and Ab Initio theory​. ​​The Journal of Chemical Physics. ​2000;​113​(13):​​5311​-5320​. ​doi:10.1063/1.1290126. 
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  • 1999 | Journal Article
    ​ ​Kuhn B, Rizzo TR, Luckhaus D, Quack M, Suhm MA. ​A new six-dimensional analytical potential up to chemically significant energies for the electronic ground state of hydrogen peroxide​. ​​The Journal of Chemical Physics. ​1999;​111​(6):​​2565​-2587​. ​doi:10.1063/1.479534. 
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  • 1998 | Journal Article
    ​ ​Klopper W, Quack M, Suhm MA. ​HF dimer: Empirically refined analytical potential energy and dipole hypersurfaces from ab initio calculations​. ​​The Journal of Chemical Physics. ​1998;​108​(24):​​10096​-10115​. ​doi:10.1063/1.476470. 
    ​Details  DOI 
  • 1996 | Journal Article
    ​ ​Bennati M, Németh K, Surján PR, Mehring M. ​Zero‐field‐splitting and π‐electron spin densities in the lowest excited triplet state of oligothiophenes​. ​​The Journal of Chemical Physics. ​1996;​105​(11):​​4441​-4447​. ​doi:10.1063/1.472296. 
    ​Details  DOI 
  • 1996 | Journal Article
    ​ ​Farrell JT, Suhm MA, Nesbitt DJ. ​Breaking symmetry with hydrogen bonds: Vibrational predissociation and isomerization dynamics in HF–DF and DF–HF isotopomers​. ​​The Journal of Chemical Physics. ​1996;​104​(23):​​9313​-9331​. ​doi:10.1063/1.471677. 
    ​Details  DOI 
  • 1995 | Journal Article
    ​ ​Bennati M, Grupp A, Mehring M. ​Electron paramagnetic resonance lineshape analysis of the photoexcited triplet state of C 60 in frozen solution. Exchange narrowing and dynamic Jahn–Teller effect​. ​​The Journal of Chemical Physics. ​1995;​102​(24):​​9457​-9464​. ​doi:10.1063/1.468814. 
    ​Details  DOI 
  • 1994 | Journal Article
    ​ ​Grubmüller H, Tavan P. ​Molecular dynamics of conformational substates for a simplified protein model​. ​​The Journal of Chemical Physics. ​1994;​101​(6):​​5047​-5057​. ​doi:10.1063/1.467427. 
    ​Details  DOI 
  • 1994 | Journal Article | Research Paper
    ​ ​Hollenstein H, Marquardt RR, Quack M, Suhm MA. ​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​. ​​The Journal of Chemical Physics. ​1994;​101​(5):​​3588​-3602​. ​doi:10.1063/1.467544. 
    ​Details  DOI 
  • 1993 | Journal Article
    ​ ​Suhm MA, Farrell JT, Ashworth SH, Nesbitt DJ. ​High‐resolution infrared spectroscopy of DF trimer: A cyclic ground state structure and DF stretch induced intramolecular vibrational coupling​. ​​The Journal of Chemical Physics. ​1993;​98​(7):​​5985​-5989​. ​doi:10.1063/1.464860. 
    ​Details  DOI 
  • 1992 | Journal Article | Research Paper
    ​ ​Suhm MA, Farrell JT, McIlroy A, Nesbitt DJ. ​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​. ​​The Journal of Chemical Physics. ​1992;​97​(8):​​5341​-5354​. ​doi:10.1063/1.463794. 
    ​Details  DOI 
  • 1991 | Journal Article
    ​ ​Quack M, Suhm MA. ​Potential energy surfaces, quasiadiabatic channels, rovibrational spectra, and intramolecular dynamics of (HF) 2 and its isotopomers from quantum Monte Carlo calculations​. ​​The Journal of Chemical Physics. ​1991;​95​(1):​​28​-59​. ​doi:10.1063/1.461486. 
    ​Details  DOI 
  • 1991 | Journal Article
    ​ ​Dölle A, Suhm MA, Weingärtner H. ​Anisotropic molecular reorientation of liquid benzene revisited. A study using 13 C magnetic relaxation through chemical shift anisotropy and spin rotation​. ​​The Journal of Chemical Physics. ​1991;​94​(5):​​3361​-3365​. ​doi:10.1063/1.459759. 
    ​Details  DOI 
  • 1988 | Journal Article
    ​ ​Metz RB, Kitsopoulos T, Weaver A, Neumark DM. ​Study of the transition state region in the Cl+HCl reaction by photoelectron spectroscopy of ClHCl−​. ​​The Journal of Chemical Physics. ​1988;​88​(2):​​1463​-1465​. ​doi:10.1063/1.454218. 
    ​Details  DOI 
  • 1986 | Journal Article | Research Paper
    ​ ​Griesinger C, Sørensen OW, ERNST RR. ​CORRELATION OF CONNECTED TRANSITIONS BY TWO-DIMENSIONAL NMR-SPECTROSCOPY​. ​​The Journal of Chemical Physics. ​1986;​85​(12):​​6837​-6852​. ​doi:10.1063/1.451421. 
    ​Details  DOI  WoS 

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