The Journal of Chemical Physics

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  • 2023 | Journal Article
    ​ ​Caspers, Juliana, et al. "How are mobility and friction related in viscoelastic fluids?​." ​The Journal of Chemical Physics, vol. 158, no. 2, ​2023, , ​doi: 10.1063/5.0129639. 
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  • 2023 | Journal Article
    ​ ​Akaberian, Maryam, et al. "Nonequilibrium mixture dynamics: A model for mobilities and its consequences​." ​The Journal of Chemical Physics, vol. 158, no. 21, ​2023, , ​doi: 10.1063/5.0147206. 
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  • 2023 | Journal Article
    ​ ​Reilly, Christopher S., et al. "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, vol. 158, no. 21, ​2023, , ​doi: 10.1063/5.0150009. 
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  • 2023 | Journal Article
    ​ ​Basuroy, Krishnayan, 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, vol. 158, no. 5, ​2023, , ​doi: 10.1063/5.0134792. 
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  • 2022 | Journal Article
    ​ ​Müller, Marcus. "Memory in the relaxation of a polymer density modulation​." ​The Journal of Chemical Physics, vol. 156, no. 12, ​2022, p. 124902​, ​doi: 10.1063/5.0084602. 
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  • 2022 | Journal Article
    ​ ​Lavergne, François A., Peter Sollich, and Véronique Trappe. "Delayed elastic contributions to the viscoelastic response of foams​." ​The Journal of Chemical Physics, vol. 156, no. 15, ​2022, p. 154901​, ​doi: 10.1063/5.0085773. 
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  • 2022 | Journal Article | Erratum
    ​ ​Schwarzer, M., and J. Peter Toennies. "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, vol. 156, no. 6, ​2022, p. 069903​, ​doi: 10.1063/5.0085404. 
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  • 2022 | Journal Article | Research Paper
    ​ ​Enderlein, Jörg, et al. "Modeling charge separation in charged nanochannels for single-molecule electrometry​." ​The Journal of Chemical Physics, vol. 156, no. 10, ​2022, p. 105104​, ​doi: 10.1063/5.0074732. 
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  • 2022 | Journal Article
    ​ ​ten Brink, M., et al. "Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods​." ​The Journal of Chemical Physics, vol. 156, no. 23, ​2022, , ​doi: 10.1063/5.0092063. 
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  • 2022 | Journal Article
    ​ ​Herbold, Marius, and Jörg Behler. "A Hessian-based assessment of atomic forces for training machine learning interatomic potentials​." ​The Journal of Chemical Physics, vol. 156, no. 11, ​2022, p. 114106​, ​doi: 10.1063/5.0082952. 
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  • 2022 | Journal Article
    ​ ​Dinu, Dennis F., et al. "Determination of spectroscopic constants from rovibrational configuration interaction calculations​." ​The Journal of Chemical Physics, vol. 157, no. 15, ​2022, p. 154107​, ​doi: 10.1063/5.0116018. 
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  • 2022 | Journal Article
    ​ ​Yasuda, Kento, et al. "Time-correlation functions for odd Langevin systems​." ​The Journal of Chemical Physics, vol. 157, no. 9, ​2022, , ​doi: 10.1063/5.0095969. 
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  • 2022 | Journal Article | With Fulltext​ | 
    ​ ​Steffen, David, et al. "Molecular simulations and hydrodynamic theory of nonlocal shear-stress correlations in supercooled fluids​." ​The Journal of Chemical Physics, vol. 157, no. 6, ​2022, , ​doi: 10.1063/5.0098265. 
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  • 2022 | Journal Article | With Fulltext​ | 
    ​ ​Rohrbach, Paul B., et al. "Multilevel simulation of hard-sphere mixtures​." ​The Journal of Chemical Physics, vol. 157, no. 12, ​2022, , ​doi: 10.1063/5.0102875. 
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  • 2021 | Journal Article | Research Paper
    ​ ​Basuroy, Krishnayan, et al. "Ultrafast sorting: Excimeric π – π stacking distinguishes pyrene-N-methylacetamide isomers on the ultrafast time scale​." ​The Journal of Chemical Physics, vol. 155, no. 23, ​2021, p. 234304​, ​doi: 10.1063/5.0072785. 
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  • 2021 | Journal Article
    ​ ​Jain, Rohit, et al. "Two step micro-rheological behavior in a viscoelastic fluid​." ​The Journal of Chemical Physics, vol. 154, no. 18, ​2021, p. 184904​, ​doi: 10.1063/5.0048320. 
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  • 2021 | Journal Article
    ​ ​Daly, Steven, 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, vol. 154, no. 22, ​2021, p. 224301​, ​doi: 10.1063/5.0052697. 
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  • 2021 | Journal Article | Research Paper
    ​ ​Lecroart, Loïc, et al. "Adsorbate modification of electronic nonadiabaticity: H atom scattering from p (2 × 2) O on Pt(111)​." ​The Journal of Chemical Physics, vol. 155, no. 3, ​2021, p. 034702​, ​doi: 10.1063/5.0058789. 
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  • 2021 | Journal Article
    ​ ​Zantop, Arne W., and Holger Stark. "Multi-particle collision dynamics with a non-ideal equation of state. I​." ​The Journal of Chemical Physics, vol. 154, no. 2, ​2021, p. 024105​, ​doi: 10.1063/5.0037934. 
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  • 2021 | Journal Article
    ​ ​Lu, Tao, et al. "Van der Waals interactions of the disulfide bond revealed: A microwave spectroscopic study of the diethyl disulfide–argon complex​." ​The Journal of Chemical Physics, vol. 154, no. 12, ​2021, p. 124306​, ​doi: 10.1063/5.0043615. 
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  • 2021 | Journal Article
    ​ ​Schwarzer, Michael, and J. Peter Toennies. "Accurate semiempirical potential energy curves for the a 3 Σ + -state of NaCs, KCs, and RbCs​." ​The Journal of Chemical Physics, vol. 154, no. 15, ​2021, p. 154304​, ​doi: 10.1063/5.0046194. 
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  • 2021 | Journal Article
    ​ ​Nejad, Arman, and Edwin L. Sibert. "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, vol. 154, no. 6, ​2021, p. 064301​, ​doi: 10.1063/5.0039237. 
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  • 2021 | Journal Article
    ​ ​Nejad, Arman, et al. "Slow monomer vibrations in formic acid dimer: Stepping up the ladder with FTIR and Raman jet spectroscopy​." ​The Journal of Chemical Physics, vol. 155, no. 22, ​2021, p. 224301​, ​doi: 10.1063/5.0075272. 
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  • 2021 | Journal Article | Research Paper
    ​ ​Eckhoff, Marco, and Jörg Behler. "Insights into lithium manganese oxide–water interfaces using machine learning potentials​." ​The Journal of Chemical Physics, vol. 155, no. 24, ​2021, p. 244703​, ​doi: 10.1063/5.0073449. 
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  • 2020 | Journal Article
    ​ ​Gottschalk, Hannes C., et al. "The first microsolvation step for furans: New experiments and benchmarking strategies​." ​The Journal of Chemical Physics, vol. 152, no. 16, ​2020, p. 164303​, ​doi: 10.1063/5.0004465. 
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  • 2020 | Journal Article
    ​ ​Pinacho, Pablo, Daniel A. Obenchain, and Melanie Schnell. "New findings from old data: A semi-experimental value for the eQq of the nitrogen atom​." ​The Journal of Chemical Physics, vol. 153, no. 23, ​2020, p. 234307​, ​doi: 10.1063/5.0033071. 
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  • 2020 | Journal Article | Research Paper
    ​ ​Eckhoff, Marco, et al. "Predicting oxidation and spin states by high-dimensional neural networks: Applications to lithium manganese oxide spinels​." ​The Journal of Chemical Physics, vol. 153, no. 16, ​2020, p. 164107​, ​doi: 10.1063/5.0021452. 
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  • 2020 | Journal Article
    ​ ​Lunkenheimer, Peter, et al. "Universal correlations between the fragility and interparticle repulsion of glass-forming liquids​." ​The Journal of Chemical Physics, vol. 153, no. 12, ​2020, p. 124507​, ​doi: 10.1063/5.0014457. 
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  • 2020 | Journal Article
    ​ ​Paleico, Martín Leandro, and Jörg Behler. "A flexible and adaptive grid algorithm for global optimization utilizing basin hopping Monte Carlo​." ​The Journal of Chemical Physics, vol. 152, no. 9, ​2020, p. 094109​, ​doi: 10.1063/1.5142363. 
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  • 2020 | Journal Article | Research Paper
    ​ ​Naumova, Maria A., et al. "Exploring the light-induced dynamics in solvated metallogrid complexes with femtosecond pulses across the electromagnetic spectrum​." ​The Journal of Chemical Physics, vol. 152, no. 21, ​2020, p. 214301​, ​doi: 10.1063/1.5138641. 
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  • 2020 | Journal Article
    ​ ​Poutsma, John C., et al. "Toward a quantitative analysis of the temperature dependence of electron attachment to SF 6​." ​The Journal of Chemical Physics, vol. 152, no. 12, ​2020, p. 124302​, ​doi: 10.1063/5.0002705. 
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  • 2020 | Journal Article
    ​ ​Geweke, Jan, and Alec M. Wodtke. "Vibrationally inelastic scattering of HCl from Ag(111)​." ​The Journal of Chemical Physics, vol. 153, no. 16, ​2020, p. 164703​, ​doi: 10.1063/5.0026228. 
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  • 2020 | Journal Article
    ​ ​Lau, Jascha A., et al. "The coverage dependence of the infrared absorption of CO adsorbed to NaCl(100)​." ​The Journal of Chemical Physics, vol. 153, no. 15, ​2020, p. 154703​, ​doi: 10.1063/5.0025799. 
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  • 2020 | Journal Article
    ​ ​Westphal, Georg, et al. "Chirality detection of surface desorption products using photoelectron circular dichroism​." ​The Journal of Chemical Physics, vol. 153, no. 5, ​2020, p. 054707​, ​doi: 10.1063/5.0014917. 
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  • 2020 | Journal Article
    ​ ​Paleico, Martín Leandro, and Jörg Behler. "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, vol. 153, no. 5, ​2020, p. 054704​, ​doi: 10.1063/5.0014876. 
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  • 2020 | Journal Article
    ​ ​Bravi, Barbara, Katy J. Rubin, and Peter Sollich. "Systematic model reduction captures the dynamics of extrinsic noise in biochemical subnetworks​." ​The Journal of Chemical Physics, vol. 153, no. 2, ​2020, p. 025101​, ​doi: 10.1063/5.0008304. 
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  • 2020 | Journal Article
    ​ ​Rohwer, Christian M., Mehran Kardar, and Matthias Krüger. "Activated diffusiophoresis​." ​The Journal of Chemical Physics, vol. 152, no. 8, ​2020, p. 084109​, ​doi: 10.1063/1.5139017. 
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  • 2019 | Journal Article | Research Paper
    ​ ​Jiang, Hongyan, et al. "Inelastic H and D atom scattering from Au(111) as benchmark for theory​." ​The Journal of Chemical Physics, vol. 150, no. 18, ​2019, p. 184704​, ​doi: 10.1063/1.5094693. 
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  • 2019 | Journal Article
    ​ ​Asheichyk, Kiryl, et al. "Response of active Brownian particles to shear flow​." ​The Journal of Chemical Physics, vol. 150, no. 14, ​2019, p. 144111​, ​doi: 10.1063/1.5086495. 
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  • 2019 | Journal Article
    ​ ​Bauer, Jurek B., and J. Peter Toennies. "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, vol. 150, no. 14, ​2019, p. 144310​, ​doi: 10.1063/1.5083116. 
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  • 2019 | Journal Article | Erratum
    ​ ​Dorenkamp, Yvonne, et al. "Erratum: “Hydrogen collisions with transition metal surfaces: Universal electronically nonadiabatic adsorption” [J. Chem. Phys. 148, 034706 (2018)]​." ​The Journal of Chemical Physics, vol. 150, no. 9, ​2019, p. 099901​, ​doi: 10.1063/1.5090952. 
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  • 2019 | Journal Article
    ​ ​Stürmer, Julian, Maximilian Seyrich, and Holger Stark. "Chemotaxis in a binary mixture of active and passive particles​." ​The Journal of Chemical Physics, vol. 150, no. 21, ​2019, p. 214901​, ​doi: 10.1063/1.5080543. 
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  • 2019 | Journal Article
    ​ ​Teuteberg, Thorsten L., Marco Eckhoff, and Ricardo A. Mata. "A full additive QM/MM scheme for the computation of molecular crystals with extension to many-body expansions​." ​The Journal of Chemical Physics, vol. 150, no. 15, ​2019, , ​doi: 10.1063/1.5080427. 
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  • 2019 | Journal Article
    ​ ​Paul, Fabian, et al. "Identification of kinetic order parameters for non-equilibrium dynamics​." ​The Journal of Chemical Physics, vol. 150, no. 16, ​2019, p. 164120​, ​doi: 10.1063/1.5083627. 
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  • 2019 | Journal Article
    ​ ​Peng, Si-Xu, et al. "Anomalous nonlinear damping in metallic glasses: Signature of elasticity breakdown​." ​The Journal of Chemical Physics, vol. 150, no. 11, ​2019, , ​doi: 10.1063/1.5088184. 
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  • 2018 | Journal Article
    ​ ​Karedla, Narain, et al. "Three-dimensional single-molecule localization with nanometer accuracy using Metal-Induced Energy Transfer (MIET) imaging​." ​The Journal of Chemical Physics, vol. 148, no. 20, ​2018, , ​doi: 10.1063/1.5027074. 
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  • 2018 | Journal Article | Research Paper
    ​ ​Herbers, S., et al. "Blurring out hydrogen: The dynamical structure of teflic acid​." ​The Journal of Chemical Physics, vol. 148, no. 19, ​2018, p. 194307​, ​doi: 10.1063/1.5027487. 
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  • 2018 | Journal Article
    ​ ​Allum, Felix, et al. "Coulomb explosion imaging of CH3I and CH2ClI photodissociation dynamics​." ​The Journal of Chemical Physics, vol. 149, no. 20, ​2018, , ​doi: 10.1063/1.5041381. 
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  • 2018 | Journal Article
    ​ ​Gottschalk, Hannes C., et al. "The furan microsolvation blind challenge for quantum chemical methods: First steps​." ​The Journal of Chemical Physics, vol. 148, no. 1, ​2018, p. 014301​, ​doi: 10.1063/1.5009011. 
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  • 2018 | Journal Article
    ​ ​Amuasi, Henry E., et al. "Linear rheology of reversibly cross-linked biopolymer networks​." ​The Journal of Chemical Physics, vol. 149, no. 8, ​2018, p. 084902​, ​doi: 10.1063/1.5030169. 
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  • 2018 | Journal Article
    ​ ​Knochenmuss, Richard, et al. "Intermolecular dissociation energies of hydrogen-bonded 1-naphthol complexes​." ​The Journal of Chemical Physics, vol. 149, no. 20, ​2018, p. 204311​, ​doi: 10.1063/1.5055720. 
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  • 2018 | Journal Article
    ​ ​Maier, Manuel, Annette Zippelius, and Matthias Fuchs. "Stress auto-correlation tensor in glass-forming isothermal fluids: From viscous to elastic response​." ​The Journal of Chemical Physics, vol. 149, no. 8, ​2018, p. 084502​, ​doi: 10.1063/1.5044662. 
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  • 2018 | Journal Article
    ​ ​de Castro, Pablo, and Peter Sollich. "Critical phase behavior in multi-component fluid mixtures: Complete scaling analysis​." ​The Journal of Chemical Physics, vol. 149, no. 20, ​2018, p. 204902​, ​doi: 10.1063/1.5058719. 
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  • 2018 | Journal Article
    ​ ​Gailus, Torsten, et al. "Carboxylic acids in aqueous solutions: Hydrogen bonds, hydrophobic effects, concentration fluctuations, ionization, and catalysis​." ​The Journal of Chemical Physics, vol. 149, no. 24, ​2018, p. 244503​, ​doi: 10.1063/1.5063877. 
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  • 2018 | Journal Article
    ​ ​Sun, De-Wen, and Marcus Müller. "Numerical algorithms for solving self-consistent field theory reversely for block copolymer systems​." ​The Journal of Chemical Physics, vol. 149, no. 21, ​2018, p. 214104​, ​doi: 10.1063/1.5063302. 
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  • 2018 | Journal Article
    ​ ​Schröder, Benjamin, et al. "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, vol. 149, no. 1, ​2018, p. 014302​, ​doi: 10.1063/1.5034092. 
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  • 2018 | Journal Article
    ​ ​Dashevskaya, E. I., et al. "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, vol. 149, no. 1, ​2018, p. 014301​, ​doi: 10.1063/1.5038619. 
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  • 2018 | Journal Article
    ​ ​Richert, Ranko. "Perspective: Nonlinear approaches to structure and dynamics of soft materials​." ​The Journal of Chemical Physics, vol. 149, no. 24, ​2018, p. 240901​, ​doi: 10.1063/1.5065412. 
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  • 2018 | Journal Article
    ​ ​Kaatze, Udo. "Hydration of urea and alkylated urea derivatives​." ​The Journal of Chemical Physics, vol. 148, no. 1, ​2018, p. 014504​, ​doi: 10.1063/1.5003569. 
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  • 2018 | Journal Article
    ​ ​Schran, Christoph, et al. "High-dimensional neural network potentials for solvation: The case of protonated water clusters in helium​." ​The Journal of Chemical Physics, vol. 148, no. 10, ​2018, p. 102310​, ​doi: 10.1063/1.4996819. 
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  • 2018 | Journal Article
    ​ ​Quaranta, Vanessa, et al. "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, vol. 148, no. 24, ​2018, p. 241720​, ​doi: 10.1063/1.5012980. 
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  • 2018 | Journal Article | Research Paper
    ​ ​Dorenkamp, Yvonne, et al. "Hydrogen collisions with transition metal surfaces: Universal electronically nonadiabatic adsorption​." ​The Journal of Chemical Physics, vol. 148, no. 3, ​2018, p. 034706​, ​doi: 10.1063/1.5008982. 
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  • 2018 | Journal Article
    ​ ​Imbalzano, Giulio, et al. "Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials​." ​The Journal of Chemical Physics, vol. 148, no. 24, ​2018, p. 241730​, ​doi: 10.1063/1.5024611. 
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  • 2018 | Journal Article
    ​ ​Nguyen, Thuong T., 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, vol. 148, no. 24, ​2018, p. 241725​, ​doi: 10.1063/1.5024577. 
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  • 2018 | Journal Article | Research Paper
    ​ ​Langenberg, Marcel, et al. "Role of translational entropy in spatially inhomogeneous, coarse-grained models​." ​The Journal of Chemical Physics, vol. 148, no. 9, ​2018, p. 094112​, ​doi: 10.1063/1.5018178. 
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  • 2018 | Journal Article
    ​ ​Carlsson, Philip T. M., and Thomas Zeuch. "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, vol. 148, no. 10, ​2018, p. 104303​, ​doi: 10.1063/1.5017037. 
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  • 2018 | Journal Article
    ​ ​Kaufmann, Sven, et al. "Associative desorption of hydrogen isotopologues from copper surfaces: Characterization of two reaction mechanisms​." ​The Journal of Chemical Physics, vol. 148, no. 19, ​2018, p. 194703​, ​doi: 10.1063/1.5025666. 
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  • 2018 | Journal Article
    ​ ​Ren, Yongzhi, and Marcus Müller. "Kinetics of pattern formation in symmetric diblock copolymer melts​." ​The Journal of Chemical Physics, vol. 148, no. 20, ​2018, p. 204908​, ​doi: 10.1063/1.5027741. 
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  • 2018 | Journal Article
    ​ ​Ganguly, Saswati, et al. "Plastic deformation of a permanently bonded network: Stress relaxation by pleats​." ​The Journal of Chemical Physics, vol. 149, no. 18, ​2018, p. 184503​, ​doi: 10.1063/1.5051312. 
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  • 2018 | Journal Article
    ​ ​Meyer, Katharina A. E., and Martin A. Suhm. "Vibrational exciton coupling in homo and hetero dimers of carboxylic acids studied by linear infrared and Raman jet spectroscopy​." ​The Journal of Chemical Physics, vol. 149, no. 10, ​2018, , ​doi: 10.1063/1.5043400. 
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  • 2017 | Journal Article | Research Paper
    ​ ​Büning, T., et al. "Connecting structurally and dynamically detected signatures of supramolecular Debye liquids​." ​The Journal of Chemical Physics, vol. 147, no. 23, ​2017, , ​doi: 10.1063/1.4986866. 
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  • 2017 | Journal Article | Research Paper
    ​ ​Obenchain, Daniel A., et al. "The covalent interaction between dihydrogen and gold: A rotational spectroscopic study of H2-AuCl​." ​The Journal of Chemical Physics, vol. 146, no. 20, ​2017, p. 204302​, ​doi: 10.1063/1.4983042. 
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  • 2017 | Journal Article
    ​ ​Amini, Kasra, et al. "Alignment, orientation, and Coulomb explosion of difluoroiodobenzene studied with the pixel imaging mass spectrometry (PImMS) camera​." ​The Journal of Chemical Physics, vol. 147, no. 1, ​2017, , ​doi: 10.1063/1.4982220. 
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  • 2017 | Journal Article
    ​ ​Ting, Christina L., and Marcus Müller. "Membrane stress profiles from self-consistent field theory​." ​The Journal of Chemical Physics, vol. 146, no. 10, ​2017, p. 104901​, ​doi: 10.1063/1.4977585. 
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  • 2017 | Journal Article
    ​ ​Malgaretti, Paolo, and Holger Stark. "Model microswimmers in channels with varying cross section​." ​The Journal of Chemical Physics, vol. 146, no. 17, ​2017, p. 174901​, ​doi: 10.1063/1.4981886. 
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  • 2017 | Journal Article
    ​ ​Kastner, Alexander, 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, vol. 147, no. 1, ​2017, , ​doi: 10.1063/1.4982614. 
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  • 2017 | Journal Article
    ​ ​Dierking, Christoph W., et al. "Revealing isomerism in sodium-water clusters: Photoionization spectra of Na(H2O)(n) (n=2-90)​." ​The Journal of Chemical Physics, vol. 146, no. 24, ​2017, , ​doi: 10.1063/1.4986520. 
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  • 2017 | Journal Article
    ​ ​Harding, Dan J., et al. "Ion and velocity map imaging for surface dynamics and kinetics​." ​The Journal of Chemical Physics, vol. 147, no. 1, ​2017, , ​doi: 10.1063/1.4983307. 
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  • 2017 | Journal Article
    ​ ​Barragán Vidal, I. A., and M. Müller. "Generalization of the swelling method to measure the intrinsic curvature of lipids​." ​The Journal of Chemical Physics, vol. 147, no. 22, ​2017, p. 224902​, ​doi: 10.1063/1.5001858. 
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  • 2017 | Journal Article | Erratum
    ​ ​Zorębski, Edward, et al. "Erratum: “Supramolecular structure fluctuations of an imidazolium-based protic ionic liquid” [J. Chem. Phys. 146, 134505 (2017)]​." ​The Journal of Chemical Physics, vol. 147, no. 13, ​2017, p. 139902​, ​doi: 10.1063/1.4998414. 
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  • 2017 | Journal Article
    ​ ​Quinto-Hernandez, Alfredo, Shih-Huang Lee, and Alec M. Wodtke. "The collision-free photochemistry of methyl azide at 157 nm: Mechanism and energy release​." ​The Journal of Chemical Physics, vol. 147, no. 6, ​2017, p. 064307​, ​doi: 10.1063/1.4997783. 
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  • 2017 | Journal Article
    ​ ​Zhang, Guojie, and Marcus Müller. "Rupturing the hemi-fission intermediate in membrane fission under tension: Reaction coordinates, kinetic pathways, and free-energy barriers​." ​The Journal of Chemical Physics, vol. 147, no. 6, ​2017, p. 064906​, ​doi: 10.1063/1.4997575. 
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  • 2017 | Journal Article
    ​ ​Kaatze, Udo. "Dielectric and structural relaxation in water and some monohydric alcohols​." ​The Journal of Chemical Physics, vol. 147, no. 2, ​2017, p. 024502​, ​doi: 10.1063/1.4991850. 
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  • 2017 | Journal Article
    ​ ​Ramirez-Hernandez, Abelardo, 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, vol. 146, no. 1, ​2017, , ​doi: 10.1063/1.4972582. 
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  • 2017 | Journal Article
    ​ ​Meyer, Katharina A. E., and Martin A. Suhm. "Formic acid aggregation in 2D supersonic expansions probed by FTIR imaging​." ​The Journal of Chemical Physics, vol. 147, no. 14, ​2017, , ​doi: 10.1063/1.4989544. 
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  • 2017 | Journal Article | Research Paper
    ​ ​Feldt, Jonas, et al. "Optimization and benchmarking of a perturbative Metropolis Monte Carlo quantum mechanics/molecular mechanics program​." ​The Journal of Chemical Physics, vol. 147, no. 24, ​2017, , ​doi: 10.1063/1.5009820. 
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  • 2017 | Journal Article
    ​ ​Zorebski, Edward, et al. "Supramolecular structure fluctuations of an imidazolium-based protic ionic liquid​." ​The Journal of Chemical Physics, vol. 146, no. 13, ​2017, , ​doi: 10.1063/1.4979287. 
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  • 2016 | Journal Article
    ​ ​Tabor, Daniel P., et al. "Anharmonic modeling of the conformation-specific IR spectra of ethyl, n-propyl, and n-butylbenzene​." ​The Journal of Chemical Physics, vol. 144, no. 22, ​2016, , ​doi: 10.1063/1.4953181. 
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  • 2016 | Journal Article
    ​ ​Léonforte, F., U. Welling, and M. Müller. "Single-chain-in-mean-field simulations of weak polyelectrolyte brushes​." ​The Journal of Chemical Physics, vol. 145, no. 22, ​2016, p. 224902​, ​doi: 10.1063/1.4971212. 
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  • 2016 | Journal Article
    ​ ​Tavarone, Raffaele, Patrick Charbonneau, and Holger Stark. "Kinetic Monte Carlo simulations for birefringence relaxation of photo-switchable molecules on a surface​." ​The Journal of Chemical Physics, vol. 144, no. 10, ​2016, p. 104703​, ​doi: 10.1063/1.4943393. 
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  • 2016 | Journal Article
    ​ ​Denton, Alan R., and Qiyun Tang. "Counterion-induced swelling of ionic microgels​." ​The Journal of Chemical Physics, vol. 145, no. 16, ​2016, p. 164901​, ​doi: 10.1063/1.4964864. 
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  • 2016 | Journal Article
    ​ ​Lau, Jascha A., J. Peter Toennies, and K. T. Tang. "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, vol. 145, no. 19, ​2016, p. 194308​, ​doi: 10.1063/1.4967333. 
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  • 2016 | Journal Article
    ​ ​Park, G. Barratt, Jun Jiang, and Robert W. Field. "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, vol. 144, no. 14, ​2016, , ​doi: 10.1063/1.4945622. 
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  • 2016 | Journal Article
    ​ ​Park, G. Barratt, and Robert W. Field. "Perspective: The first ten years of broadband chirped pulse Fourier transform microwave spectroscopy​." ​The Journal of Chemical Physics, vol. 144, no. 20, ​2016, , ​doi: 10.1063/1.4952762. 
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  • 2016 | Journal Article
    ​ ​Park, G. Barratt, et al. "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, vol. 144, no. 19, ​2016, , ​doi: 10.1063/1.4948635. 
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  • 2016 | Journal Article
    ​ ​Geweke, Jan, et al. "Vibrational energy transfer near a dissociative adsorption transition state: State-to-state study of HCl collisions at Au(111)​." ​The Journal of Chemical Physics, vol. 145, no. 5, ​2016, , ​doi: 10.1063/1.4959968. 
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  • 2016 | Journal Article
    ​ ​Hansen, Thomas C., A. Falenty, and Werner F. Kuhs. "Lattice constants and expansivities of gas hydrates from 10 K up to the stability limit​." ​The Journal of Chemical Physics, vol. 144, no. 5, ​2016, , ​doi: 10.1063/1.4940729. 
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  • 2016 | Journal Article
    ​ ​Dashevskaya, Elena I., et al. "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, vol. 145, no. 24, ​2016, , ​doi: 10.1063/1.4972129. 
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  • 2016 | Journal Article
    ​ ​Schroeder, Benjamin, and Peter Sebald. "High-level theoretical rovibrational spectroscopy beyond fc-CCSD(T): The C-3 molecule​." ​The Journal of Chemical Physics, vol. 144, no. 4, ​2016, , ​doi: 10.1063/1.4940780. 
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  • 2016 | Journal Article
    ​ ​Park, G. Barratt, et al. "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, vol. 144, no. 14, ​2016, , ​doi: 10.1063/1.4944924. 
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  • 2016 | Journal Article
    ​ ​Nitschke, Naomi, Kalina Atkovska, and Jochen S. Hub. "Accelerating potential of mean force calculations for lipid membrane permeation: System size, reaction coordinate, solute-solute distance, and cutoffs​." ​The Journal of Chemical Physics, vol. 145, no. 12, ​2016, , ​doi: 10.1063/1.4963192. 
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  • 2015 | Journal Article | Research Paper
    ​ ​Obenchain, Daniel A., et al. "The position of deuterium in HOD-NNO as determined by structural and nuclear quadrupole coupling constants​." ​The Journal of Chemical Physics, vol. 143, no. 8, ​2015, , ​doi: 10.1063/1.4928687. 
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  • 2015 | Journal Article | Erratum
    ​ ​Grubbs, G. S., et al. "Erratum: "H2-AgCl: A spectroscopic study of a dihydrogen complex" [J. Chem. Phys. 141, 114306 (2014)]​." ​The Journal of Chemical Physics, vol. 143, no. 2, ​2015, , ​doi: 10.1063/1.4926540. 
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  • 2015 | Journal Article
    ​ ​Sellberg, Jonas A., et al. "X-ray emission spectroscopy of bulk liquid water in "no-man's land"​." ​The Journal of Chemical Physics, vol. 142, no. 4, ​2015, , ​doi: 10.1063/1.4905603. 
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  • 2015 | Journal Article
    ​ ​Brinkmann, Levin U. L., and Jochen S. Hub. "Anisotropic time-resolved solution X-ray scattering patterns from explicit-solvent molecular dynamics (vol 143, 104108, 2015)​." ​The Journal of Chemical Physics, vol. 143, no. 12, ​2015, , ​doi: 10.1063/1.4932060. 
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  • 2015 | Journal Article
    ​ ​Tavarone, Raffaele, Patrick Charbonneau, and Holger Stark. "Phase ordering of zig-zag and bow-shaped hard needles in two dimensions​." ​The Journal of Chemical Physics, vol. 143, no. 11, ​2015, p. 114505​, ​doi: 10.1063/1.4930886. 
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  • 2015 | Journal Article
    ​ ​Warnecke, Sascha, K. T. Tang, and J. Peter Toennies. "Communication: A simple full range analytical potential for H2b3∑u+, H–He 2 ∑ + , and He21∑g+​." ​The Journal of Chemical Physics, vol. 142, no. 13, ​2015, p. 131102​, ​doi: 10.1063/1.4916740. 
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  • 2015 | Journal Article
    ​ ​Kanehl, Philipp, and Holger Stark. "Hydrodynamic segregation in a bidisperse colloidal suspension in microchannel flow: A theoretical study​." ​The Journal of Chemical Physics, vol. 142, no. 21, ​2015, p. 214901​, ​doi: 10.1063/1.4921800. 
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  • 2015 | Journal Article | With Fulltext​ | 
    ​ ​Yamamoto, Akihisa, 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, vol. 142, no. 15, ​2015, , ​doi: 10.1063/1.4918585. 
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  • 2015 | Journal Article | Research Paper
    ​ ​Janke, Svenja M., et al. "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, vol. 143, no. 12, ​2015, , ​doi: 10.1063/1.4931669. 
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  • 2015 | Journal Article
    ​ ​Maiti, Moumita, et al. "Free volume under shear​." ​The Journal of Chemical Physics, vol. 143, no. 14, ​2015, , ​doi: 10.1063/1.4932338. 
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  • 2015 | Journal Article | Research Paper
    ​ ​Mueser, Martin H., and Marcus Mueller. "High-order sampling schemes for path integrals and Gaussian chain simulations of polymers​." ​The Journal of Chemical Physics, vol. 142, no. 17, ​2015, , ​doi: 10.1063/1.4919311. 
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  • 2015 | Journal Article
    ​ ​Gimelshein, N., et al. "The temperature and size distribution of large water clusters from a non-equilibrium model​." ​The Journal of Chemical Physics, vol. 142, no. 24, ​2015, , ​doi: 10.1063/1.4922312. 
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  • 2015 | Journal Article
    ​ ​Dashevskaya, Elena I., et al. "Further insight into the tunneling contribution to the vibrational relaxation of NO in Ar​." ​The Journal of Chemical Physics, vol. 142, no. 16, ​2015, , ​doi: 10.1063/1.4919126. 
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  • 2015 | Journal Article
    ​ ​Smirnova, Yuliya G., and M. Mueller. "Calculation of membrane bending rigidity using field-theoretic umbrella sampling​." ​The Journal of Chemical Physics, vol. 143, no. 24, ​2015, , ​doi: 10.1063/1.4938383. 
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  • 2015 | Journal Article
    ​ ​Riechers, Birte, Konrad H. Samwer, and Ranko Richert. "Structural recovery in plastic crystals by time-resolved non-linear dielectric spectroscopy​." ​The Journal of Chemical Physics, vol. 142, no. 15, ​2015, , ​doi: 10.1063/1.4918280. 
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  • 2015 | Journal Article
    ​ ​Giacomello, Alberto, et al. "Mechanism of the Cassie-Wenzel transition via the atomistic and continuum string methods​." ​The Journal of Chemical Physics, vol. 142, no. 10, ​2015, , ​doi: 10.1063/1.4913839. 
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  • 2015 | Journal Article
    ​ ​Martini, Johannes W. R., and Michael Habeck. "Comparison of the kinetics of different Markov models for ligand binding under varying conditions​." ​The Journal of Chemical Physics, vol. 142, no. 9, ​2015, , ​doi: 10.1063/1.4908531. 
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  • 2015 | Journal Article
    ​ ​Lopes, Susy, et al. "Acetic acid dimers in a nitrogen matrix: Observation of structures containing the higher-energy conformer​." ​The Journal of Chemical Physics, vol. 143, no. 10, ​2015, , ​doi: 10.1063/1.4929575. 
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  • 2015 | Journal Article
    ​ ​Yang, J., et al. "Effect of CH stretching excitation on the reaction dynamics of F + CHD3 > DF + WCHD2​." ​The Journal of Chemical Physics, vol. 143, no. 4, ​2015, , ​doi: 10.1063/1.4927504. 
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  • 2015 | Journal Article
    ​ ​von der Heydt, Alice, and Annette Zippelius. "Phase diagram of selectively cross-linked block copolymers shows chemically microstructured gel​." ​The Journal of Chemical Physics, vol. 142, no. 5, ​2015, , ​doi: 10.1063/1.4905831. 
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  • 2015 | Journal Article
    ​ ​Brinkmann, Levin U. L., and Jochen S. Hub. "Anisotropic time-resolved solution X-ray scattering patterns from explicit-solvent molecular dynamics​." ​The Journal of Chemical Physics, vol. 143, no. 10, ​2015, , ​doi: 10.1063/1.4930013. 
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  • 2015 | Journal Article
    ​ ​Geigenfeind, Thomas, et al. "Confinement of two-dimensional rods in slit pores and square cavities​." ​The Journal of Chemical Physics, vol. 142, no. 17, ​2015, , ​doi: 10.1063/1.4919307. 
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  • 2014 | Journal Article | Research Paper
    ​ ​Grobelny, S., et al. "Intermolecular interactions in highly concentrated protein solutions upon compression and the role of the solvent​." ​The Journal of Chemical Physics, vol. 141, no. 22, ​2014, , ​doi: 10.1063/1.4895542. 
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  • 2014 | Journal Article | Research Paper
    ​ ​Grubbs, G. S., et al. "H₂-AgCl: a spectroscopic study of a dihydrogen complex​." ​The Journal of Chemical Physics, vol. 141, no. 11, ​2014, p. 114306​, ​doi: 10.1063/1.4895904. 
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  • 2014 | Journal Article
    ​ ​Vidal, I. A. Barragan, et al. "Measuring the composition-curvature coupling in binary lipid membranes by computer simulations​." ​The Journal of Chemical Physics, vol. 141, no. 19, ​2014, , ​doi: 10.1063/1.4901203. 
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  • 2014 | Journal Article | Erratum
    ​ ​Inhester, L., et al. "Erratum: “Auger spectrum of a water molecule after single and double core ionization” [J. Chem. Phys. 136, 144304 (2012)]​." ​The Journal of Chemical Physics, vol. 141, no. 6, ​2014, p. 069904​, ​doi: 10.1063/1.4892982. 
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  • 2014 | Journal Article | Erratum
    ​ ​Inhester, L., G. Groenhof, and H. Grubmüller. "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, vol. 141, no. 6, ​2014, , ​doi: 10.1063/1.4892983. 
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  • 2014 | Journal Article | With Fulltext​ | 
    ​ ​Shirhatti, Pranav R., et al. "Electron hole pair mediated vibrational excitation in CO scattering from Au(111): Incidence energy and surface temperature dependence​." ​The Journal of Chemical Physics, vol. 141, no. 12, ​2014, , ​doi: 10.1063/1.4894814. 
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  • 2014 | Journal Article
    ​ ​Harding, Dan J., et al. "Single-field slice-imaging with a movable repeller: Photodissociation of N2O from a hot nozzle​." ​The Journal of Chemical Physics, vol. 141, no. 5, ​2014, , ​doi: 10.1063/1.4891469. 
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  • 2014 | Journal Article
    ​ ​Kordilla, Jannes, Wenxiao Pan, and Alexandre Tartakovsky. "Smoothed particle hydrodynamics model for Landau-Lifshitz-Navier-Stokes and advection-diffusion equations​." ​The Journal of Chemical Physics, vol. 141, no. 22, ​2014, , ​doi: 10.1063/1.4902238. 
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  • 2014 | Journal Article
    ​ ​Graetz, Fabian, et al. "CO (a(3) Pi) quenching at a metal surface: Evidence of an electron transfer mediated mechanism​." ​The Journal of Chemical Physics, vol. 141, no. 4, ​2014, , ​doi: 10.1063/1.4887777. 
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  • 2014 | Journal Article
    ​ ​Bartels, Nils, 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, vol. 140, no. 5, ​2014, , ​doi: 10.1063/1.4863862. 
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  • 2014 | Journal Article
    ​ ​Vink, Richard L. C.. "A finite-temperature Monte Carlo algorithm for network forming materials​." ​The Journal of Chemical Physics, vol. 140, no. 10, ​2014, , ​doi: 10.1063/1.4867897. 
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  • 2014 | Journal Article
    ​ ​Kroes, Geert-Jan, et al. "Ab initio molecular dynamics calculations on scattering of hyperthermal H atoms from Cu(111) and Au(111)​." ​The Journal of Chemical Physics, vol. 141, no. 5, ​2014, , ​doi: 10.1063/1.4891483. 
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  • 2014 | Journal Article
    ​ ​Savoca, Marco, et al. "Vibrational spectra and structures of bare and Xe-tagged cationic SinOm+ clusters​." ​The Journal of Chemical Physics, vol. 141, no. 10, ​2014, , ​doi: 10.1063/1.4894406. 
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  • 2014 | Journal Article
    ​ ​Heger, Matthias, Martin A. Suhm, and Ricardo A. Mata. "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, vol. 141, no. 10, ​2014, , ​doi: 10.1063/1.4895728. 
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  • 2014 | Journal Article
    ​ ​Zischang, Julia, and Martin A. Suhm. "The OH stretching spectrum of warm water clusters​." ​The Journal of Chemical Physics, vol. 140, no. 6, ​2014, , ​doi: 10.1063/1.4865130. 
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  • 2014 | Journal Article
    ​ ​Kollipost, Franz, 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, vol. 141, no. 17, ​2014, , ​doi: 10.1063/1.4900922. 
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  • 2014 | Journal Article
    ​ ​Maergoiz, Anatol I., E. E. Nikitin, and Juergen Troe. "Electronic nonadiabatic effects in low temperature radical-radical reactions. I. C(P-3) + OH((2)Pi)​." ​The Journal of Chemical Physics, vol. 141, no. 4, ​2014, , ​doi: 10.1063/1.4889996. 
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  • 2014 | Journal Article
    ​ ​Mirzaev, Sirojiddin Z., and Udo Kaatze. "Does shear viscosity relaxation control the dynamics of critical fluctuations in polystyrene-cyclohexane?​." ​The Journal of Chemical Physics, vol. 140, no. 4, ​2014, , ​doi: 10.1063/1.4862825. 
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  • 2014 | Journal Article
    ​ ​Dvorak, Matthieu, et al. "Size dependent transition to solid hydrogen and argon clusters probed via spectroscopy of PTCDA embedded in helium nanodroplets​." ​The Journal of Chemical Physics, vol. 140, no. 14, ​2014, , ​doi: 10.1063/1.4870395. 
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  • 2014 | Journal Article
    ​ ​Maiti, Moumita, and Srikanth Sastry. "Free volume distribution of nearly jammed hard sphere packings​." ​The Journal of Chemical Physics, vol. 141, no. 4, ​2014, , ​doi: 10.1063/1.4891358. 
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  • 2014 | Journal Article
    ​ ​Pastorino, Claudio, and M. Mueller. "Mixed brush of chemically and physically adsorbed polymers under shear: Inverse transport of the physisorbed species​." ​The Journal of Chemical Physics, vol. 140, no. 1, ​2014, , ​doi: 10.1063/1.4851195. 
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  • 2014 | Journal Article | With Fulltext​ | 
    ​ ​Golibrzuch, Kai, 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, vol. 140, no. 4, ​2014, , ​doi: 10.1063/1.4861660. 
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  • 2013 | Journal Article
    ​ ​Inhester, L., Gerrit Groenhof, and Helmut Grubmüller. "Core hole screening and decay rates of double core ionized first row hydrides​." ​The Journal of Chemical Physics, vol. 138, no. 16, ​2013, , ​doi: 10.1063/1.4801660. 
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  • 2013 | Journal Article
    ​ ​Reddig, S., and Holger Stark. "Nonlinear dynamics of spherical particles in Poiseuille flow under creeping-flow condition​." ​The Journal of Chemical Physics, vol. 138, no. 23, ​2013, p. 234902​, ​doi: 10.1063/1.4809989. 
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  • 2013 | Journal Article
    ​ ​Shuman, Nicholas S., et al. "Electron attachment to CF3 and CF3Br at temperatures up to 890 K: Experimental test of the kinetic modeling approach​." ​The Journal of Chemical Physics, vol. 138, no. 20, ​2013, , ​doi: 10.1063/1.4807606. 
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  • 2013 | Journal Article
    ​ ​Tretyakov, Nikita, et al. "Parameter passing between molecular dynamics and continuum models for droplets on solid substrates: The static case​." ​The Journal of Chemical Physics, vol. 138, no. 6, ​2013, p. 064905​, ​doi: 10.1063/1.4790581. 
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  • 2013 | Journal Article
    ​ ​Bargholz, Arne, Rainer B. Oswald, and Peter Botschwina. "Spectroscopic and thermochemical properties of the c-C6H7 radical: A high-level theoretical study​." ​The Journal of Chemical Physics, vol. 138, no. 1, ​2013, , ​doi: 10.1063/1.4773015. 
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  • 2013 | Journal Article
    ​ ​Ivanov, Victor A., 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, vol. 138, no. 23, ​2013, , ​doi: 10.1063/1.4810745. 
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  • 2013 | Journal Article
    ​ ​Auzinsh, M., et al. "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, vol. 139, no. 8, ​2013, , ​doi: 10.1063/1.4819062. 
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  • 2013 | Journal Article
    ​ ​Zischang, Julia, and Martin A. Suhm. "Infrared absorption imaging of 2D supersonic jet expansions: Free expansion, cluster formation, and shock wave patterns​." ​The Journal of Chemical Physics, vol. 139, no. 2, ​2013, , ​doi: 10.1063/1.4812772. 
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  • 2013 | Journal Article
    ​ ​Auzinsh, M., et al. "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, vol. 139, no. 14, ​2013, , ​doi: 10.1063/1.4821589. 
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  • 2012 | Journal Article
    ​ ​Inhester, L., et al. "Auger spectrum of a water molecule after single and double core ionization​." ​The Journal of Chemical Physics, vol. 136, no. 14, ​2012, , ​doi: 10.1063/1.3700233. 
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  • 2012 | Journal Article | Research Paper
    ​ ​Durig, James R., 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, vol. 136, no. 4, ​2012, , ​doi: 10.1063/1.3673889. 
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  • 2012 | Journal Article
    ​ ​Troe, Juergen, Thomas M. Miller, and Albert A. Viggiano. "Communication: Revised electron affinity of SF6 from kinetic data​." ​The Journal of Chemical Physics, vol. 136, no. 12, ​2012, , ​doi: 10.1063/1.3698170. 
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  • 2012 | Journal Article
    ​ ​Buenermann, Oliver, et al. "Ultrafast probing of ejection dynamics of Rydberg atoms and molecular fragments from electronically excited helium nanodroplets​." ​The Journal of Chemical Physics, vol. 137, no. 21, ​2012, , ​doi: 10.1063/1.4768422. 
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  • 2012 | Journal Article
    ​ ​Levy, Evgeniya, et al. "Dielectric spectra broadening as the signature of dipole-matrix interaction. I. Water in nonionic solutions​." ​The Journal of Chemical Physics, vol. 136, no. 11, ​2012, , ​doi: 10.1063/1.3687914. 
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  • 2012 | Journal Article
    ​ ​Kählitz, Philipp, Martin Schoen, and Holger Stark. "Clustering and mobility of hard rods in a quasicrystalline substrate potential​." ​The Journal of Chemical Physics, vol. 137, no. 22, ​2012, p. 224705​, ​doi: 10.1063/1.4769839. 
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  • 2012 | Journal Article
    ​ ​Kählitz, Philipp, and Holger Stark. "Phase ordering of hard needles on a quasicrystalline substrate​." ​The Journal of Chemical Physics, vol. 136, no. 17, ​2012, p. 174705​, ​doi: 10.1063/1.4711086. 
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  • 2012 | Journal Article
    ​ ​Troe, Juergen, et al. "Analysis by kinetic modeling of the temperature dependence of thermal electron attachment to CF3Br​." ​The Journal of Chemical Physics, vol. 137, no. 2, ​2012, , ​doi: 10.1063/1.4729369. 
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  • 2012 | Journal Article
    ​ ​Dvorak, Matthieu, 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, vol. 137, no. 16, ​2012, , ​doi: 10.1063/1.4759443. 
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  • 2012 | Journal Article | With Fulltext​ | 
    ​ ​Cooper, Russell, 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, vol. 137, no. 6, ​2012, , ​doi: 10.1063/1.4738596. 
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  • 2012 | Journal Article
    ​ ​Dvorak, Matthieu, 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, vol. 137, no. 16, ​2012, , ​doi: 10.1063/1.4759445. 
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  • 2012 | Journal Article
    ​ ​Cao, Qian, et al. "Interaction of phenol with xenon and nitrogen: Spectroscopic and computational characterization​." ​The Journal of Chemical Physics, vol. 137, no. 13, ​2012, , ​doi: 10.1063/1.4754435. 
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  • 2012 | Journal Article
    ​ ​Bartels, Nils, et al. "Production of a beam of highly vibrationally excited CO using perturbations​." ​The Journal of Chemical Physics, vol. 136, no. 21, ​2012, , ​doi: 10.1063/1.4722090. 
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  • 2012 | Journal Article
    ​ ​Botschwina, Peter, and Rainer B. Oswald. "Complexes of type C6H7+center dot L (L = N-2 and CO2) studied by explicitly correlated coupled cluster theory​." ​The Journal of Chemical Physics, vol. 136, no. 20, ​2012, , ​doi: 10.1063/1.4714347. 
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  • 2012 | Journal Article
    ​ ​Troe, Juergen, and Vladimir G. Ushakov. "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, vol. 136, no. 21, ​2012, , ​doi: 10.1063/1.4717706. 
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  • 2012 | Journal Article
    ​ ​Levy, Evgeniya, et al. "Dielectric spectra broadening as the signature of dipole-matrix interaction. II. Water in ionic solutions​." ​The Journal of Chemical Physics, vol. 136, no. 11, ​2012, , ​doi: 10.1063/1.3691183. 
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  • 2012 | Journal Article
    ​ ​Kollipost, Franz, et al. "Communication: The highest frequency hydrogen bond vibration and an experimental value for the dissociation energy of formic acid dimer​." ​The Journal of Chemical Physics, vol. 136, no. 15, ​2012, , ​doi: 10.1063/1.4704827. 
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  • 2012 | Journal Article
    ​ ​Vink, Richard L. C., and Claus Heussinger. "Cross-linked biopolymer bundles: Cross-link reversibility leads to cooperative binding/unbinding phenomena​." ​The Journal of Chemical Physics, vol. 136, no. 3, ​2012, , ​doi: 10.1063/1.3675832. 
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  • 2011 | Journal Article
    ​ ​Zischang, Julia, Juhyon J. Lee, and Martin A. Suhm. "Communication: Where does the first water molecule go in imidazole?​." ​The Journal of Chemical Physics, vol. 135, no. 6, ​2011, , ​doi: 10.1063/1.3624841. 
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  • 2011 | Journal Article
    ​ ​Reddig, S., and Holger Stark. "Cross-streamline migration of a semiflexible polymer in a pressure driven flow​." ​The Journal of Chemical Physics, vol. 135, no. 16, ​2011, p. 165101​, ​doi: 10.1063/1.3656070. 
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  • 2011 | Journal Article
    ​ ​Knott, Brandon C., et al. "Communication: Bubbles, crystals, and laser-induced nucleation​." ​The Journal of Chemical Physics, vol. 134, no. 17, ​2011, , ​doi: 10.1063/1.3582897. 
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  • 2011 | Journal Article
    ​ ​Pike, Darin Q., Marcus Mueller, and Juan J. de Pablo. "Monte-Carlo simulation of ternary blends of block copolymers and homopolymers​." ​The Journal of Chemical Physics, vol. 135, no. 11, ​2011, , ​doi: 10.1063/1.3638175. 
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  • 2011 | Journal Article
    ​ ​Shuman, Nicholas S., et al. "Electron attachment to POCl3. III. Measurement and kinetic modeling of branching fractions​." ​The Journal of Chemical Physics, vol. 134, no. 9, ​2011, , ​doi: 10.1063/1.3549139. 
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  • 2011 | Journal Article
    ​ ​Debnarova, Andrea, Simone Techert, and Stefan Schmatz. "Computational studies of the x-ray scattering properties of laser aligned stilbene​." ​The Journal of Chemical Physics, vol. 134, no. 5, ​2011, , ​doi: 10.1063/1.3523569. 
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  • 2011 | Journal Article
    ​ ​Troe, Juergen, and Vladimir G. Ushakov. "Revisiting falloff curves of thermal unimolecular reactions​." ​The Journal of Chemical Physics, vol. 135, no. 5, ​2011, , ​doi: 10.1063/1.3615542. 
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  • 2011 | Journal Article
    ​ ​Shuman, Nicholas S., et al. "Pressure and temperature dependence of dissociative and non-dissociative electron attachment to CF3: Experiments and kinetic modeling​." ​The Journal of Chemical Physics, vol. 135, no. 5, ​2011, , ​doi: 10.1063/1.3614471. 
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  • 2011 | Journal Article
    ​ ​Leonforte, Fabien, and M. Mueller. "Statics of polymer droplets on deformable surfaces​." ​The Journal of Chemical Physics, vol. 135, no. 21, ​2011, , ​doi: 10.1063/1.3663381. 
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  • 2011 | Journal Article
    ​ ​Heussinger, Claus, and Gregory M. Grason. "Theory of crosslinked bundles of helical filaments: Intrinsic torques in self-limiting biopolymer assemblies​." ​The Journal of Chemical Physics, vol. 135, no. 3, ​2011, , ​doi: 10.1063/1.3610431. 
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  • 2011 | Journal Article
    ​ ​Roden, Jan, et al. "Vibronic line shapes of PTCDA oligomers in helium nanodroplets​." ​The Journal of Chemical Physics, vol. 134, no. 5, ​2011, , ​doi: 10.1063/1.3526749. 
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  • 2011 | Journal Article
    ​ ​Vink, Richard L. C., Tim Neuhaus, and Hartmut Loewen. "Fluid phase separation inside a static periodic field: An effectively two-dimensional critical phenomenon​." ​The Journal of Chemical Physics, vol. 134, no. 20, ​2011, , ​doi: 10.1063/1.3582903. 
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  • 2011 | Journal Article
    ​ ​Mata, Ricardo A., and Hermann Stoll. "An incremental correlation approach to excited state energies based on natural transition/localized orbitals​." ​The Journal of Chemical Physics, vol. 134, no. 3, ​2011, p. 034122​, ​doi: 10.1063/1.3522881. 
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  • 2011 | Journal Article
    ​ ​Fischer, T., and Richard L. C. Vink. "Domain formation in membranes with quenched protein obstacles: Lateral heterogeneity and the connection to universality classes​." ​The Journal of Chemical Physics, vol. 134, no. 5, ​2011, , ​doi: 10.1063/1.3530587. 
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  • 2011 | Journal Article
    ​ ​Botschwina, Peter, and Rainer B. Oswald. "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, vol. 134, no. 4, ​2011, , ​doi: 10.1063/1.3525466. 
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  • 2010 | Journal Article
    ​ ​Buenermann, Oliver, et al. "Spectroscopy of Cs attached to helium nanodroplets (vol 121, 8880, 2004)​." ​The Journal of Chemical Physics, vol. 133, no. 14, ​2010, , ​doi: 10.1063/1.3491040. 
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  • 2010 | Journal Article
    ​ ​Kaatze, Udo, Ralph Behrends, and Kerstin von Roden. "Structural aspects in the dielectric properties of pentyl alcohols​." ​The Journal of Chemical Physics, vol. 133, no. 9, ​2010, , ​doi: 10.1063/1.3487524. 
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  • 2010 | Journal Article
    ​ ​Hoemberg, Martin, and Marcus Mueller. "Main phase transition in lipid bilayers: Phase coexistence and line tension in a soft, solvent-free, coarse-grained model​." ​The Journal of Chemical Physics, vol. 132, no. 15, ​2010, , ​doi: 10.1063/1.3369005. 
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  • 2010 | Journal Article
    ​ ​Debnarova, Andrea, Simone Techert, and Stefan Schmatz. "Ab initio studies of ultrafast x-ray scattering of the photodissociation of iodine​." ​The Journal of Chemical Physics, vol. 133, no. 12, ​2010, , ​doi: 10.1063/1.3475567. 
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  • 2010 | Journal Article
    ​ ​Viggiano, Albert A., et al. "Experimental and modeling study of thermal rate coefficients and cross sections for electron attachment to C-60​." ​The Journal of Chemical Physics, vol. 132, no. 19, ​2010, , ​doi: 10.1063/1.3427530. 
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  • 2010 | Journal Article
    ​ ​von Benten, Rebekka S., Yaxing Liu, and Bernd Abel. "Dynamical consequences of symmetry breaking in benzene and difluorobenzene​." ​The Journal of Chemical Physics, vol. 133, no. 13, ​2010, , ​doi: 10.1063/1.3497650. 
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  • 2010 | Journal Article
    ​ ​Forck, Richard M., et al. "Communications: Observation of two classes of isomers of hydrated electrons in sodium-water clusters​." ​The Journal of Chemical Physics, vol. 132, no. 22, ​2010, , ​doi: 10.1063/1.3439393. 
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  • 2010 | Journal Article
    ​ ​Dieterich, Johannes M., et al. "Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations​." ​The Journal of Chemical Physics, vol. 132, no. 3, ​2010, p. 035101​, ​doi: 10.1063/1.3280164. 
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  • 2010 | Journal Article
    ​ ​van Iersel, Maikel M., et al. "Sound-driven fluid dynamics in pressurized carbon dioxide​." ​The Journal of Chemical Physics, vol. 133, no. 4, ​2010, , ​doi: 10.1063/1.3463444. 
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  • 2009 | Journal Article
    ​ ​Pike, Darin Q., et al. "Theoretically informed coarse grain simulations of polymeric systems​." ​The Journal of Chemical Physics, vol. 131, no. 8, ​2009, , ​doi: 10.1063/1.3187936. 
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  • 2009 | Journal Article | With Fulltext​ | 
    ​ ​Wassermann, Tobias N., et al. "The stiffness of a fully stretched polyethylene chain: A Raman jet spectroscopy extrapolation​." ​The Journal of Chemical Physics, vol. 131, no. 16, ​2009, , ​doi: 10.1063/1.3256221. 
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  • 2009 | Journal Article
    ​ ​Kandratsenka, Alexander, et al. "Nonequilibrium molecular dynamics simulations of vibrational energy relaxation of HOD in D2O​." ​The Journal of Chemical Physics, vol. 130, no. 17, ​2009, , ​doi: 10.1063/1.3126781. 
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  • 2009 | Journal Article
    ​ ​Zausch, Jochen, et al. "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, vol. 130, no. 6, ​2009, , ​doi: 10.1063/1.3071197. 
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  • 2009 | Journal Article
    ​ ​Hennig, Carsten, and Stefan Schmatz. "Rotational effects in complex-forming bimolecular substitution reactions: A quantum-mechanical approach​." ​The Journal of Chemical Physics, vol. 131, no. 22, ​2009, , ​doi: 10.1063/1.3264684. 
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  • 2009 | Journal Article
    ​ ​Viggiano, Albert A., et al. "Dissociative excitation transfer in the reaction of O-2(a(1)Delta(g)) with OH-(H2O)(1,2) clusters​." ​The Journal of Chemical Physics, vol. 131, no. 9, ​2009, , ​doi: 10.1063/1.3212839. 
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  • 2009 | Review
    ​ ​Mognetti, B. 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​." ​The Journal of Chemical Physics, vol. 130, no. 4, ​2009, , ​doi: 10.1063/1.3050353. 
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  • 2009 | Journal Article
    ​ ​Auzinsh, M., et al. "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, vol. 130, no. 1, ​2009, , ​doi: 10.1063/1.3043365. 
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  • 2009 | Journal Article
    ​ ​Frank, Sandra, and Roland G. Winkler. "Mesoscale hydrodynamic simulation of short polyelectrolytes in electric fields​." ​The Journal of Chemical Physics, vol. 131, no. 23, ​2009, , ​doi: 10.1063/1.3274681. 
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  • 2009 | Journal Article
    ​ ​Wang, J., Marcus Mueller, and Z. Wang. "Nucleation in A/B/AB blends: Interplay between microphase assembly and macrophase separation​." ​The Journal of Chemical Physics, vol. 130, no. 15, ​2009, , ​doi: 10.1063/1.3105340. 
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  • 2009 | Journal Article
    ​ ​Troe, Juergen, Thomas M. Miller, and Albert A. Viggiano. "On the accuracy of thermionic electron emission models. I. Electron detachment from SF6-​." ​The Journal of Chemical Physics, vol. 130, no. 24, ​2009, , ​doi: 10.1063/1.3149782. 
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  • 2009 | Journal Article | With Fulltext​ | 
    ​ ​Xue, Z., and Martin A. Suhm. "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, vol. 131, no. 5, ​2009, , ​doi: 10.1063/1.3191728. 
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  • 2009 | Journal Article
    ​ ​Bhattacharjee, Jayanta K., Ireneusz Iwanowski, and Udo Kaatze. "Bulk viscosity universality and scaling function near the binary liquid consolute point​." ​The Journal of Chemical Physics, vol. 131, no. 17, ​2009, , ​doi: 10.1063/1.3258279. 
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  • 2009 | Journal Article
    ​ ​Mata, Ricardo A., et al. "Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: A sequential molecular dynamics/quantum mechanical approach​." ​The Journal of Chemical Physics, vol. 130, no. 1, ​2009, p. 014505​, ​doi: 10.1063/1.3054184. 
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  • 2008 | Journal Article
    ​ ​Auzinsh, M., et al. "Nonadiabatic transitions between lambda-doubling states in the capture of a diatomic molecule by an ion​." ​The Journal of Chemical Physics, vol. 128, no. 18, ​2008, , ​doi: 10.1063/1.2913519. 
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  • 2008 | Journal Article
    ​ ​Mognetti, B. 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, vol. 128, no. 10, ​2008, , ​doi: 10.1063/1.2837291. 
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  • 2008 | Journal Article
    ​ ​Hoemberg, Martin, and Marcus Mueller. "Generating multichain configurations of an inhomogeneous melt from the knowledge of single-chain properties​." ​The Journal of Chemical Physics, vol. 128, no. 22, ​2008, , ​doi: 10.1063/1.2939009. 
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  • 2008 | Journal Article
    ​ ​Mueller, Marcus, and Kostas Ch. Daoulas. "Calculating the free energy of self-assembled structures by thermodynamic integration​." ​The Journal of Chemical Physics, vol. 128, no. 2, ​2008, , ​doi: 10.1063/1.2818565. 
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  • 2008 | Journal Article
    ​ ​Kolos, Robert, Marcin Gronowski, and Peter Botschwina. "Matrix isolation IR spectroscopic and ab initio studies of C(3)N(-) and related species​." ​The Journal of Chemical Physics, vol. 128, no. 15, ​2008, , ​doi: 10.1063/1.2902289. 
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  • 2008 | Journal Article
    ​ ​van Doren, Jane M., et al. "Experimental and theoretical investigation of electron attachment to SF(5)Cl​." ​The Journal of Chemical Physics, vol. 128, no. 9, ​2008, , ​doi: 10.1063/1.2831767. 
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  • 2008 | Journal Article
    ​ ​Botschwina, Peter, and Rainer B. Oswald. "Carbon chains of type C(2n+1)N(-) (n=2-6): A theoretical study of potential interstellar anions​." ​The Journal of Chemical Physics, vol. 129, no. 4, ​2008, , ​doi: 10.1063/1.2949093. 
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  • 2008 | Journal Article
    ​ ​Iwanowski, Ireneusz, Sirojiddin Z. Mirzaev, and U. Kaatzeb. "Relaxation rate and scaling function of the critical system 3-methylpentane-nitroethane-cyclohexane​." ​The Journal of Chemical Physics, vol. 129, no. 6, ​2008, , ​doi: 10.1063/1.2965521. 
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  • 2008 | Journal Article
    ​ ​Bopp, Joseph C., et al. "Experimental and theoretical study of the ion-ion mutual neutralization reactions Ar++SFn- (n=6, 5, and 4)​." ​The Journal of Chemical Physics, vol. 129, no. 7, ​2008, , ​doi: 10.1063/1.2965130. 
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  • 2008 | Journal Article
    ​ ​Mata, Ricardo A., Hans-Joachim Werner, and Martin Schütz. "Correlation regions within a localized molecular orbital approach​." ​The Journal of Chemical Physics, vol. 128, no. 14, ​2008, , ​doi: 10.1063/1.2884725. 
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  • 2008 | Journal Article
    ​ ​Mata, Ricardo A., et al. "Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase​." ​The Journal of Chemical Physics, vol. 128, no. 2, ​2008, , ​doi: 10.1063/1.2823055. 
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  • 2008 | Journal Article
    ​ ​Mueller, Marcus, and Kostas Ch. Daoulas. "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, vol. 129, no. 16, ​2008, , ​doi: 10.1063/1.2997345. 
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  • 2008 | Journal Article
    ​ ​Troe, Juergen, and Vladimir G. Ushakov. "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, vol. 128, no. 20, ​2008, , ​doi: 10.1063/1.2917201. 
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  • 2007 | Journal Article
    ​ ​Troe, Juergen, Thomas M. Miller, and Albert A. Viggiano. "Low-energy electron attachment to SF(6). I. Kinetic modeling of nondissociative attachment​." ​The Journal of Chemical Physics, vol. 127, no. 24, ​2007, , ​doi: 10.1063/1.2804761. 
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  • 2007 | Journal Article
    ​ ​Troe, Juergen, Thomas M. Miller, and Albert A. Viggiano. "Low-energy electron attachment to SF(6). II. Temperature and pressure dependences of dissociative attachment​." ​The Journal of Chemical Physics, vol. 127, no. 24, ​2007, , ​doi: 10.1063/1.2804762. 
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  • 2007 | Journal Article
    ​ ​Reinhard, Friedemann, and Helmut Grubmüller. "Estimation of absolute solvent and solvation shell entropies via permutation reduction​." ​The Journal of Chemical Physics, vol. 126, no. 1, ​2007, , ​doi: 10.1063/1.2400220. 
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  • 2007 | Journal Article
    ​ ​Bauerecker, S., et al. "Observation of a transition in the water-nanoparticle formation process at 167 K​." ​The Journal of Chemical Physics, vol. 126, no. 13, ​2007, , ​doi: 10.1063/1.2713099. 
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  • 2007 | Journal Article
    ​ ​Froehlich, Markus G., Philipp Vana, and Gerhard Zifferer. "Shielding effects in polymer-polymer reactions. II. Reactions between linear and star-branched chains with up to six arms​." ​The Journal of Chemical Physics, vol. 127, no. 16, ​2007, , ​doi: 10.1063/1.2780167. 
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  • 2007 | Journal Article
    ​ ​Larsen, Rene Wugt, Philipp Zielke, and Martin A. Suhm. "Hydrogen-bonded OH stretching modes of methanol clusters: A combined IR and Raman isotopomer study​." ​The Journal of Chemical Physics, vol. 126, no. 19, ​2007, , ​doi: 10.1063/1.2732745. 
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  • 2007 | Journal Article
    ​ ​Lim, Ivan S., et al. "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, vol. 127, no. 10, ​2007, , ​doi: 10.1063/1.2749517. 
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  • 2007 | Journal Article
    ​ ​Wassermann, Tobias N., et al. "Hydrogen bonding lights up overtones in pyrazoles​." ​The Journal of Chemical Physics, vol. 127, no. 23, ​2007, , ​doi: 10.1063/1.2806181. 
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  • 2007 | Journal Article
    ​ ​Dashevskaya, Elena I., et al. "Interpretation of the vibrational relaxation of H-2 in H-2 within the semiclassical effective mass approach​." ​The Journal of Chemical Physics, vol. 127, no. 11, ​2007, , ​doi: 10.1063/1.2766949. 
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  • 2007 | Journal Article
    ​ ​Rice, Corey A., Ingo Dauster, and Martin A. Suhm. "Infrared spectroscopy of pyrrole-2-carboxaldehyde and its dimer: A planar beta-sheet peptide model?​." ​The Journal of Chemical Physics, vol. 126, no. 13, ​2007, , ​doi: 10.1063/1.2715584. 
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  • 2007 | Journal Article
    ​ ​Viggiano, Albert A., et al. "Low-energy electron attachment to SF(6). III. From thermal detachment to the electron affinity of SF(6)​." ​The Journal of Chemical Physics, vol. 127, no. 24, ​2007, , ​doi: 10.1063/1.2804764. 
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  • 2006 | Journal Article
    ​ ​Larsen, Rene Wugt, and Martin A. Suhm. "Cooperative organic hydrogen bonds: The librational modes of cyclic methanol clusters​." ​The Journal of Chemical Physics, vol. 125, no. 15, ​2006, , ​doi: 10.1063/1.2358349. 
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  • 2006 | Journal Article
    ​ ​Lange, Oliver F., and Helmut Grubmüller. "Collective Langevin dynamics of conformational motions in proteins​." ​The Journal of Chemical Physics, vol. 124, no. 21, ​2006, , ​doi: 10.1063/1.2199530. 
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  • 2006 | Journal Article
    ​ ​Otto, Matthias, Timo Aspelmeier, and Annette Zippelius. "Microscopic dynamics of thin hard rods​." ​The Journal of Chemical Physics, vol. 124, no. 15, ​2006, p. 154907​, ​doi: 10.1063/1.2186325. 
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  • 2006 | Review
    ​ ​Haller, Julian, Ralph Behrends, and Udo Kaatze. "Critical fluctuations of the micellar triethylene glycol monoheptyl ether-water system​." ​The Journal of Chemical Physics, vol. 124, no. 12, ​2006, , ​doi: 10.1063/1.2179424. 
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  • 2006 | Journal Article
    ​ ​van Doren, J. M., 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, vol. 124, no. 12, ​2006, , ​doi: 10.1063/1.2176613. 
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  • 2006 | Journal Article
    ​ ​MacDowell, Luis Gonzalez, and M. Mueller. "Adsorption of polymers on a brush: Tuning the order of the wetting phase transition​." ​The Journal of Chemical Physics, vol. 124, no. 8, ​2006, , ​doi: 10.1063/1.2172597. 
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  • 2006 | Journal Article
    ​ ​Debnarova, Andrea, Simone Techert, and Stefan Schmatz. "Ab initio treatment of time-resolved x-ray scattering: Application to the photoisomerization of stilbene​." ​The Journal of Chemical Physics, vol. 125, no. 22, ​2006, , ​doi: 10.1063/1.2400231. 
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  • 2006 | Journal Article
    ​ ​Iwanowski, Ireneusz, et al. "Dynamic scaling of the critical binary mixture methanol-hexane​." ​The Journal of Chemical Physics, vol. 124, no. 14, ​2006, , ​doi: 10.1063/1.2179073. 
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  • 2006 | Journal Article
    ​ ​Daoulas, Kostas Ch., and Marcus Mueller. "Single chain in mean field simulations: Quasi-instantaneous field approximation and quantitative comparison with Monte Carlo simulations​." ​The Journal of Chemical Physics, vol. 125, no. 18, ​2006, , ​doi: 10.1063/1.2364506. 
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  • 2006 | Journal Article
    ​ ​Mirzaev, Sirojiddin Z., et al. "Critical behavior of 2,6-dimethylpyridine-water: Measurements of specific heat, dynamic light scattering, and shear viscosity​." ​The Journal of Chemical Physics, vol. 124, no. 14, ​2006, , ​doi: 10.1063/1.2188396. 
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  • 2006 | Journal Article
    ​ ​Behrends, Ralph, et al. "Dielectric properties of glycerol/water mixtures at temperatures between 10 and 50 degrees C​." ​The Journal of Chemical Physics, vol. 124, no. 14, ​2006, , ​doi: 10.1063/1.2188391. 
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  • 2006 | Journal Article
    ​ ​Chopra, M., M. Mueller, and Juan J. de Pablo. "Order-parameter-based Monte Carlo simulation of crystallization​." ​The Journal of Chemical Physics, vol. 124, no. 13, ​2006, , ​doi: 10.1063/1.2178324. 
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  • 2006 | Journal Article
    ​ ​Hanke, Elke, Kerstin von Roden, and Udo Kaatze. "Hydrogen network fluctuations of associating liquids: Dielectric relaxation of ethylene glycol oligomers and their mixtures with water​." ​The Journal of Chemical Physics, vol. 125, no. 8, ​2006, , ​doi: 10.1063/1.2338315. 
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  • 2006 | Journal Article
    ​ ​Mata, Ricardo A., and Hans-Joachim Werner. "Calculation of smooth potential energy surfaces using local electron correlation methods​." ​The Journal of Chemical Physics, vol. 125, no. 18, ​2006, , ​doi: 10.1063/1.2364487. 
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  • 2006 | Journal Article
    ​ ​Wald, Christian, Paul M. Goldbart, and Annette Zippelius. "Glassy correlations and microstructures in randomly cross-linked homopolymer blends​." ​The Journal of Chemical Physics, vol. 124, no. 21, ​2006, , ​doi: 10.1063/1.2200697. 
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  • 2005 | Journal Article
    ​ ​Kuo, J. L., M. L. Klein, and Werner F. Kuhs. "The effect of proton disorder on the structure of ice-Ih: A theoretical study​." ​The Journal of Chemical Physics, vol. 123, no. 13, ​2005, , ​doi: 10.1063/1.2036971. 
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  • 2005 | Journal Article
    ​ ​Kroger, H., et al. "Gold cluster formation on a fullerene surface​." ​The Journal of Chemical Physics, vol. 123, no. 11, ​2005, , ​doi: 10.1063/1.2018838. 
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  • 2005 | Journal Article
    ​ ​Dashevskaya, Elena I., et al. "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, vol. 122, no. 18, ​2005, , ​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, vol. 122, no. 23, ​2005, , ​doi: 10.1063/1.1924406. 
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  • 2005 | Journal Article
    ​ ​Lowe, H., P. Mueller, and Annette Zippelius. "Rheology of gelling polymers in the Zimm model​." ​The Journal of Chemical Physics, vol. 122, no. 1, ​2005, , ​doi: 10.1063/1.1813433. 
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  • 2005 | Journal Article
    ​ ​Muga, J. G., D. Seidel, and Gerhard C. Hegerfeldt. "Quantum kinetic energy densities: An operational approach​." ​The Journal of Chemical Physics, vol. 122, no. 15, ​2005, , ​doi: 10.1063/1.1875052. 
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  • 2005 | Journal Article
    ​ ​Hamon, S., et al. "Experimental and modeling study of the ion-molecule association reaction H3O++H2O(+M)-> H5O2+(+M)​." ​The Journal of Chemical Physics, vol. 123, no. 5, ​2005, , ​doi: 10.1063/1.1935520. 
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  • 2005 | Journal Article
    ​ ​Farnik, M., and J. Peter Toennies. "Ion-molecule reactions in He-4 droplets: Flying nano-cryo-reactors​." ​The Journal of Chemical Physics, vol. 122, no. 1, ​2005, , ​doi: 10.1063/1.1815272. 
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  • 2005 | Journal Article
    ​ ​Hennig, C., and S. Schmatz. "Four-dimensional quantum study on exothermic complex-forming reactions: Cl-+CH3Br -> ClCH3+Br-​." ​The Journal of Chemical Physics, vol. 122, no. 23, ​2005, , ​doi: 10.1063/1.1924407. 
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  • 2004 | Journal Article
    ​ ​Dashevskaya, Elena I., et al. "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, vol. 120, no. 21, ​2004, pp. 9989​-9997​, ​doi: 10.1063/1.1724822. 
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  • 2004 | Journal Article
    ​ ​Baucke, E., et al. "Kinetics of Ca2+ complexation with some carbohydrates in aqueous solutions​." ​The Journal of Chemical Physics, vol. 120, no. 17, ​2004, pp. 8118​-8124​, ​doi: 10.1063/1.1690243. 
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  • 2004 | Journal Article
    ​ ​Deppe, S. F., 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, vol. 121, no. 11, ​2004, pp. 5191​-5200​, ​doi: 10.1063/1.1778381. 
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  • 2004 | Journal Article
    ​ ​Iwanowski, Ireneusz, Ralph Behrends, and Udo Kaatze. "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, vol. 120, no. 19, ​2004, pp. 9192​-9198​, ​doi: 10.1063/1.1703524. 
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  • 2004 | Journal Article
    ​ ​Behrends, Ralph, et al. "Sound attenuation, shear viscosity, and mutual diffusivity behavior in the nitroethane-cyclohexane critical mixture​." ​The Journal of Chemical Physics, vol. 121, no. 12, ​2004, pp. 5929​-5934​, ​doi: 10.1063/1.1781614. 
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  • 2004 | Journal Article
    ​ ​Farnik, M., and D. J. Nesbitt. "Intramolecular energy transfer between oriented chromophores: High-resolution infrared spectroscopy of HCl trimer​." ​The Journal of Chemical Physics, vol. 121, no. 24, ​2004, pp. 12386​-12395​, ​doi: 10.1063/1.1814102. 
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  • 2004 | Journal Article
    ​ ​Hennig, C., and S. Schmatz. "State-selected dynamics of the complex-forming bimolecular reaction Cl-+CH3Cl '-> ClCH3+Cl '(-): A four-dimensional quantum scattering study​." ​The Journal of Chemical Physics, vol. 121, no. 1, ​2004, pp. 220​-236​, ​doi: 10.1063/1.1756135. 
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  • 2004 | Journal Article
    ​ ​Dopfer, O., et al. "Intermolecular interaction in an open-shell pi-bound cationic complex: IR spectrum and coupled cluster calculations for C2H2+-Ar​." ​The Journal of Chemical Physics, vol. 121, no. 4, ​2004, pp. 1744​-1753​, ​doi: 10.1063/1.1765091. 
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  • 2004 | Journal Article
    ​ ​Bochenkova, A. V., et al. "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, vol. 120, no. 8, ​2004, pp. 3732​-3743​, ​doi: 10.1063/1.1642596. 
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  • 2004 | Journal Article
    ​ ​Jetzki, M., A. Bonnamy, and R. Signorell. "Vibrational delocalization in ammonia aerosol particles​." ​The Journal of Chemical Physics, vol. 120, no. 24, ​2004, pp. 11775​-11784​, ​doi: 10.1063/1.1752889. 
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  • 2004 | Journal Article
    ​ ​Hagen, R., and Udo Kaatze. "Conformational kinetics of disaccharides in aqueous solutions​." ​The Journal of Chemical Physics, vol. 120, no. 20, ​2004, pp. 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, vol. 118, no. 6, ​2003, pp. 2707​-2715​, ​doi: 10.1063/1.1531622. 
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  • 2003 | Journal Article
    ​ ​Farnik, M., and J. Peter Toennies. "The influence of embedded atoms, molecules, and clusters on the lifetimes of electron bubbles in large He-4 droplets​." ​The Journal of Chemical Physics, vol. 118, no. 9, ​2003, pp. 4176​-4182​, ​doi: 10.1063/1.1539851. 
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  • 2003 | Journal Article
    ​ ​Halstenberg, S., et al. "Critical fluctuations in the domain structure of lipid membranes​." ​The Journal of Chemical Physics, vol. 118, no. 12, ​2003, pp. 5683​-5691​, ​doi: 10.1063/1.1555634. 
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  • 2003 | Journal Article
    ​ ​Schmatz, S., and J. Hauschildt. "Four-mode calculation of resonance states of intermediate complexes in the S(N)2 reaction Cl-+CH3Cl '-> ClCH3+Cl '(-)​." ​The Journal of Chemical Physics, vol. 118, no. 10, ​2003, pp. 4499​-4516​, ​doi: 10.1063/1.1541626. 
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  • 2003 | Journal Article
    ​ ​Marquardt, R., et al. "Tunneling dynamics of the NH chromophore in NHD2 during and after coherent infrared excitation​." ​The Journal of Chemical Physics, vol. 118, no. 2, ​2003, pp. 643​-658​, ​doi: 10.1063/1.1514577. 
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  • 2003 | Journal Article
    ​ ​Farnik, M., S. Davis, and D. J. Nesbitt. "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, vol. 118, no. 22, ​2003, pp. 10137​-10148​, ​doi: 10.1063/1.1571822. 
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  • 2003 | Journal Article
    ​ ​Schröder, Gunnar F., and Helmut Grubmüller. "Maximum likelihood trajectories from single molecule fluorescence resonance energy transfer experiments​." ​The Journal of Chemical Physics, vol. 119, no. 18, ​2003, pp. 9920​-9924​, ​doi: 10.1063/1.1616511. 
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  • 2003 | Journal Article
    ​ ​Bizzocchi, L., C. Degli Esposti, and Peter Botschwina. "Millimeter-wave spectroscopy and coupled cluster calculations for a new phosphorus-carbon chain: HC5P​." ​The Journal of Chemical Physics, vol. 119, no. 1, ​2003, pp. 170​-175​, ​doi: 10.1063/1.1576380. 
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  • 2003 | Journal Article
    ​ ​Reinke, Petra, H. Feldermann, and P. Oelhafen. "C-60 bonding to graphite and boron nitride surfaces​." ​The Journal of Chemical Physics, vol. 119, no. 23, ​2003, pp. 12547​-12552​, ​doi: 10.1063/1.1625914. 
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  • 2003 | Journal Article
    ​ ​Hold, U., et al. "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, vol. 119, no. 21, ​2003, pp. 11192​-11211​, ​doi: 10.1063/1.1622382. 
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  • 2003 | Journal Article
    ​ ​Behrends, Ralph, Udo Kaatze, and M. Schach. "Scaling function of the critical binary mixture methanol-cyclohexane​." ​The Journal of Chemical Physics, vol. 119, no. 15, ​2003, pp. 7957​-7963​, ​doi: 10.1063/1.1610448. 
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  • 2003 | Journal Article
    ​ ​Huckauf, A., et al. "The Ar-HCCCN van der Waals complex: Microwave spectroscopy and coupled cluster calculations​." ​The Journal of Chemical Physics, vol. 119, no. 15, ​2003, pp. 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, vol. 119, no. 22, ​2003, pp. 11513​-11525​, ​doi: 10.1063/1.1623485. 
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  • 2003 | Journal Article
    ​ ​Liu, Y. Q., and W. Jager. "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, vol. 119, no. 16, ​2003, pp. 8449​-8463​, ​doi: 10.1063/1.1609974. 
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  • 2003 | Journal Article
    ​ ​Orzechowski, Kazimierz, et al. "Complex formation in binary propionic acid-triethylamine mixtures: A dielectric relaxation and titration study​." ​The Journal of Chemical Physics, vol. 119, no. 16, ​2003, pp. 8558​-8566​, ​doi: 10.1063/1.1613635. 
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  • 2003 | Journal Article
    ​ ​Farnik, M., M. Weimann, and Martin A. Suhm. "Acidic protons before take-off: A comparative jet Fourier transform infrared study of small HCl- and HBr-solvent complexes​." ​The Journal of Chemical Physics, vol. 118, no. 22, ​2003, pp. 10120​-10136​, ​doi: 10.1063/1.1571525. 
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  • 2003 | Journal Article
    ​ ​Marquardt, R., et al. "A global electric dipole function of ammonia and isotopomers in the electronic ground state​." ​The Journal of Chemical Physics, vol. 119, no. 20, ​2003, pp. 10724​-10732​, ​doi: 10.1063/1.1617272. 
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  • 2003 | Journal Article
    ​ ​Luckhaus, David. "The vibrational spectrum of HONO: Fully coupled 6D direct dynamics​." ​The Journal of Chemical Physics, vol. 118, no. 19, ​2003, pp. 8797​-8806​, ​doi: 10.1063/1.1567713. 
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  • 2003 | Journal Article
    ​ ​Hegerfeldt, Gerhard C., and D. Seidel. "Blinking molecules: Determination of photophysical parameters from the intensity correlation function​." ​The Journal of Chemical Physics, vol. 118, no. 17, ​2003, pp. 7741​-7746​, ​doi: 10.1063/1.1563615. 
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  • 2003 | Journal Article
    ​ ​Dashevskaya, Elena I., et al. "Low-temperature behavior of capture rate constants for inverse power potentials​." ​The Journal of Chemical Physics, vol. 118, no. 16, ​2003, pp. 7313​-7320​, ​doi: 10.1063/1.1562159. 
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  • 2003 | Journal Article
    ​ ​Neufeld, A. A., et al. "Molecular dynamics approach to vibrational energy relaxation: Quantum-classical versus purely classical nonequilibrium simulations​." ​The Journal of Chemical Physics, vol. 119, no. 5, ​2003, pp. 2502​-2512​, ​doi: 10.1063/1.1587125. 
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  • 2003 | Journal Article
    ​ ​Emmeluth, C., Martin A. Suhm, and David Luckhaus. "A monomers-in-dimers model for carboxylic acid dimers​." ​The Journal of Chemical Physics, vol. 118, no. 5, ​2003, pp. 2242​-2255​, ​doi: 10.1063/1.1532339. 
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  • 2002 | Journal Article
    ​ ​Behrends, Ralph, T. Telgmann, and Udo Kaatze. "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, vol. 117, no. 21, ​2002, pp. 9828​-9837​, ​doi: 10.1063/1.1517609. 
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  • 2002 | Journal Article
    ​ ​Lobban, C., John L. Finney, and Werner F. Kuhs. "The p-T dependency of the ice II crystal structure and the effect of helium inclusion​." ​The Journal of Chemical Physics, vol. 117, no. 8, ​2002, pp. 3928​-3934​, ​doi: 10.1063/1.1495837. 
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  • 2002 | Journal Article
    ​ ​Jetzki, M., and R. Signorell. "The competition between hydrogen bonding and chemical change in carbohydrate nanoparticles​." ​The Journal of Chemical Physics, vol. 117, no. 17, ​2002, pp. 8063​-8073​, ​doi: 10.1063/1.1510744. 
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  • 2002 | Journal Article
    ​ ​Hamon, S., et al. "Experimental and theoretical study of the ion-molecule association reaction NH4++NH3(+M)-> N2H7+(+M)​." ​The Journal of Chemical Physics, vol. 117, no. 6, ​2002, pp. 2557​-2567​, ​doi: 10.1063/1.1491409. 
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  • 2002 | Journal Article
    ​ ​Schmatz, S., et al. "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, vol. 117, no. 21, ​2002, pp. 9710​-9718​, ​doi: 10.1063/1.1516799. 
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  • 2002 | Journal Article
    ​ ​Vollmayr-Lee, Katharina, et al. "Dynamical heterogeneities below the glass transition​." ​The Journal of Chemical Physics, vol. 116, no. 12, ​2002, pp. 5158​-5166​, ​doi: 10.1063/1.1453962. 
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  • 2002 | Journal Article
    ​ ​Reiche, F., et al. "Double-resonance overtone photofragment spectroscopy of trans-HONO. II. State- and time-resolved dissociation and OH-product state distributions​." ​The Journal of Chemical Physics, vol. 116, no. 23, ​2002, pp. 10267​-10276​, ​doi: 10.1063/1.1471236. 
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  • 2002 | Journal Article
    ​ ​Müller, E. Matthias, Armin de Meijere, and Helmut Grubmüller. "Predicting unimolecular chemical reactions: Chemical flooding​." ​The Journal of Chemical Physics, vol. 116, no. 3, ​2002, pp. 897​-905​, ​doi: 10.1063/1.1427722. 
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  • 2002 | Journal Article
    ​ ​Kaatze, Udo, and A. Rupprecht. "Hydrophobic hydration and concentration fluctuations in aqueous solutions of urea derivatives. Evidence from dielectric and ultrasonic spectrometry​." ​The Journal of Chemical Physics, vol. 117, no. 10, ​2002, pp. 4936​-4939​, ​doi: 10.1063/1.1497634. 
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  • 2002 | Journal Article
    ​ ​Botschwina, Peter, and Rainer B. Oswald. "The anionic complex Cl-center dot center dot center dot HCCH: Results of large-scale coupled cluster calculations​." ​The Journal of Chemical Physics, vol. 117, no. 10, ​2002, pp. 4800​-4802​, ​doi: 10.1063/1.1497643. 
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  • 2002 | Journal Article
    ​ ​Maergoiz, Anatol I., et al. "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, vol. 117, no. 9, ​2002, pp. 4201​-4213​, ​doi: 10.1063/1.1496463. 
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  • 2002 | Journal Article
    ​ ​Dopfer, O., and David Luckhaus. "Rovibrational calculations for CH3+-Rg (Rg=He,Ne): The prototype disk-and-ball dimer​." ​The Journal of Chemical Physics, vol. 116, no. 3, ​2002, pp. 1012​-1021​, ​doi: 10.1063/1.1421614. 
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  • 2002 | Journal Article
    ​ ​Fuchs, K., and Udo Kaatze. "Dielectric spectra of mono- and disaccharide aqueous solutions​." ​The Journal of Chemical Physics, vol. 116, no. 16, ​2002, pp. 7137​-7144​, ​doi: 10.1063/1.1463426. 
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  • 2002 | Journal Article
    ​ ​Wester, R., et al. "Relaxation dynamics of deuterated formyl and isoformyl cations​." ​The Journal of Chemical Physics, vol. 116, no. 16, ​2002, pp. 7000​-7011​, ​doi: 10.1063/1.1461812. 
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  • 2002 | Journal Article
    ​ ​Polacek, Rudiger, J. Stenger, and Udo Kaatze. "Chair-chair conformational flexibility, pseudorotation, and exocyclic group isomerization of monosaccharides in water​." ​The Journal of Chemical Physics, vol. 116, no. 7, ​2002, pp. 2973​-2982​, ​doi: 10.1063/1.1436123. 
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  • 2002 | Journal Article
    ​ ​Botschwina, Peter, et al. "Ab initio theory and rotational spectra of linear carbon chains SiCnS​." ​The Journal of Chemical Physics, vol. 116, no. 24, ​2002, pp. 10719​-10729​, ​doi: 10.1063/1.1473807. 
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  • 2002 | Journal Article
    ​ ​Reinke, Petra, and P. Oelhafen. "Surface modification of C-60 by ion irradiation studied with photoelectron spectroscopy​." ​The Journal of Chemical Physics, vol. 116, no. 22, ​2002, pp. 9850​-9855​, ​doi: 10.1063/1.1476320. 
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  • 2002 | Journal Article
    ​ ​Chazallon, B., and Werner F. Kuhs. "In situ structural properties of N-2-, O-2-, and air-clathrates by neutron diffraction​." ​The Journal of Chemical Physics, vol. 117, no. 1, ​2002, pp. 308​-320​, ​doi: 10.1063/1.1480861. 
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  • 2002 | Journal Article
    ​ ​Hartke, B., et al. "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, vol. 116, no. 9, ​2002, pp. 3588​-3600​, ​doi: 10.1063/1.1436109. 
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  • 2001 | Journal Article
    ​ ​Abel, Bernd, N. Lange, and Juergen Troe. "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, vol. 115, no. 14, ​2001, pp. 6531​-6537​, ​doi: 10.1063/1.1398306. 
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  • 2001 | Journal Article
    ​ ​Troe, Juergen, and Vladimir G. Ushakov. "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, vol. 115, no. 8, ​2001, pp. 3621​-3628​, ​doi: 10.1063/1.1388201. 
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  • 2001 | Journal Article
    ​ ​Abel, Bernd, et al. "Specific rate constants k(E, J) for the dissociation of NO2. I. Time-resolved study of rotational dependencies​." ​The Journal of Chemical Physics, vol. 115, no. 14, ​2001, pp. 6522​-6530​, ​doi: 10.1063/1.1398305. 
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  • 2001 | Journal Article
    ​ ​Signorell, R., U. Hollenstein, and F. Merkt. "High-resolution photoelectron spectroscopic study of the first electronic states of Kr-2(+)​." ​The Journal of Chemical Physics, vol. 114, no. 22, ​2001, pp. 9840​-9851​, ​doi: 10.1063/1.1370939. 
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  • 2001 | Journal Article
    ​ ​Schafer-Bung, B., et al. "Measurement and theoretical simulation of the HCCO- anion photoelectron spectrum​." ​The Journal of Chemical Physics, vol. 115, no. 4, ​2001, pp. 1777​-1788​. ​
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  • 2001 | Journal Article
    ​ ​Itoh, H., J. S. Tse, and Kensuke Kawamura. "The structure and dynamics of doubly occupied Ar hydrate​." ​The Journal of Chemical Physics, vol. 115, no. 20, ​2001, pp. 9414​-9420​, ​doi: 10.1063/1.1414378. 
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  • 2001 | Journal Article
    ​ ​Schwerdtfeger, S., et al. "Dielectric relaxation of hydrogen bonded liquids: Mixtures of monohydric alcohols with n-alkanes​." ​The Journal of Chemical Physics, vol. 115, no. 9, ​2001, pp. 4186​-4194​, ​doi: 10.1063/1.1389293. 
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  • 2001 | Journal Article
    ​ ​Schmatz, S., et al. "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, vol. 114, no. 12, ​2001, pp. 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, vol. 113, no. 23, ​2000, pp. 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, vol. 112, no. 3, ​2000, pp. 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, vol. 112, no. 3, ​2000, pp. 1082​-1095​. ​
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  • 2000 | Journal Article
    ​ ​Lobban, C., John L. Finney, and Werner F. Kuhs. "The structure and ordering of ices III and V​." ​The Journal of Chemical Physics, vol. 112, no. 16, ​2000, pp. 7169​-7180​, ​doi: 10.1063/1.481282. 
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  • 2000 | Journal Article
    ​ ​Weis, V., et al. "Solid effect in the electron spin dressed state: A new approach for dynamic nuclear polarization​." ​The Journal of Chemical Physics, vol. 113, no. 16, ​2000, pp. 6795​-6802​, ​doi: 10.1063/1.1310599. 
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  • 2000 | Review
    ​ ​Bettinger, H. F., et al. "The reaction of benzene with a ground state carbon atom, C(P-3(j))​." ​The Journal of Chemical Physics, vol. 113, no. 10, ​2000, pp. 4250​-4264​, ​doi: 10.1063/1.1286300. 
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  • 2000 | Review
    ​ ​Harding, L. B., et al. "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​." ​The Journal of Chemical Physics, vol. 113, no. 24, ​2000, pp. 11019​-11034​, ​doi: 10.1063/1.1314374. 
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  • 2000 | Journal Article
    ​ ​Bizzocchi, L., C. Degli Esposti, and Peter Botschwina. "Millimeter-wave spectroscopy and coupled cluster calculations for NCCP​." ​The Journal of Chemical Physics, vol. 113, no. 4, ​2000, pp. 1465​-1472​, ​doi: 10.1063/1.481934. 
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  • 2000 | Journal Article
    ​ ​Hold, U., et al. "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, vol. 112, no. 9, ​2000, pp. 4076​-4089​, ​doi: 10.1063/1.480957. 
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  • 2000 | Journal Article
    ​ ​Lenzer, T., et al. "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, vol. 112, no. 9, ​2000, pp. 4090​-4110​, ​doi: 10.1063/1.480958. 
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  • 2000 | Journal Article
    ​ ​Hoper, U., Peter Botschwina, and H. Koppel. "Theoretical study of the Jahn-Teller effect in (X)over-tilde E-2 CH3O​." ​The Journal of Chemical Physics, vol. 112, no. 9, ​2000, pp. 4132​-4142​. ​
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  • 2000 | Journal Article
    ​ ​Reiche, F., et al. "Double-resonance overtone photofragment spectroscopy of trans-HONO. I. Spectroscopy and intramolecular dynamics​." ​The Journal of Chemical Physics, vol. 112, no. 20, ​2000, pp. 8885​-8898​, ​doi: 10.1063/1.481502. 
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  • 2000 | Journal Article
    ​ ​Botschwina, Peter, et al. "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, vol. 113, no. 7, ​2000, pp. 2736​-2740​, ​doi: 10.1063/1.1305263. 
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  • 2000 | Journal Article
    ​ ​Gordon, V. D., et al. "Structures of the linear silicon carbides SiC4 and SiC6: Isotopic substitution and Ab Initio theory​." ​The Journal of Chemical Physics, vol. 113, no. 13, ​2000, pp. 5311​-5320​, ​doi: 10.1063/1.1290126. 
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  • 1999 | Journal Article
    ​ ​Kuhn, Bernd, et al. "A new six-dimensional analytical potential up to chemically significant energies for the electronic ground state of hydrogen peroxide​." ​The Journal of Chemical Physics, vol. 111, no. 6, ​1999, pp. 2565​-2587​, ​doi: 10.1063/1.479534. 
    ​Details  DOI 
  • 1998 | Journal Article
    ​ ​Klopper, Wim, Martin Quack, and Martin A. Suhm. "HF dimer: Empirically refined analytical potential energy and dipole hypersurfaces from ab initio calculations​." ​The Journal of Chemical Physics, vol. 108, no. 24, ​1998, pp. 10096​-10115​, ​doi: 10.1063/1.476470. 
    ​Details  DOI 
  • 1996 | Journal Article
    ​ ​Bennati, Marina, et al. "Zero‐field‐splitting and π‐electron spin densities in the lowest excited triplet state of oligothiophenes​." ​The Journal of Chemical Physics, vol. 105, no. 11, ​1996, pp. 4441​-4447​, ​doi: 10.1063/1.472296. 
    ​Details  DOI 
  • 1996 | Journal Article
    ​ ​Farrell, John T., Martin A. Suhm, and David J. Nesbitt. "Breaking symmetry with hydrogen bonds: Vibrational predissociation and isomerization dynamics in HF–DF and DF–HF isotopomers​." ​The Journal of Chemical Physics, vol. 104, no. 23, ​1996, pp. 9313​-9331​, ​doi: 10.1063/1.471677. 
    ​Details  DOI 
  • 1995 | Journal Article
    ​ ​Bennati, Marina, Arthur Grupp, and Michael Mehring. "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, vol. 102, no. 24, ​1995, pp. 9457​-9464​, ​doi: 10.1063/1.468814. 
    ​Details  DOI 
  • 1994 | Journal Article
    ​ ​Grubmüller, Helmut, and Paul Tavan. "Molecular dynamics of conformational substates for a simplified protein model​." ​The Journal of Chemical Physics, vol. 101, no. 6, ​1994, pp. 5047​-5057​, ​doi: 10.1063/1.467427. 
    ​Details  DOI 
  • 1994 | Journal Article | Research Paper
    ​ ​Hollenstein, Hans, et al. "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, vol. 101, no. 5, ​1994, pp. 3588​-3602​, ​doi: 10.1063/1.467544. 
    ​Details  DOI 
  • 1993 | Journal Article
    ​ ​Suhm, Martin A., et al. "High‐resolution infrared spectroscopy of DF trimer: A cyclic ground state structure and DF stretch induced intramolecular vibrational coupling​." ​The Journal of Chemical Physics, vol. 98, no. 7, ​1993, pp. 5985​-5989​, ​doi: 10.1063/1.464860. 
    ​Details  DOI 
  • 1992 | Journal Article | Research Paper
    ​ ​Suhm, Martin A., et al. "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, vol. 97, no. 8, ​1992, pp. 5341​-5354​, ​doi: 10.1063/1.463794. 
    ​Details  DOI 
  • 1991 | Journal Article
    ​ ​Quack, Martin, and Martin A. Suhm. "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, vol. 95, no. 1, ​1991, pp. 28​-59​, ​doi: 10.1063/1.461486. 
    ​Details  DOI 
  • 1991 | Journal Article
    ​ ​Dölle, Andreas, Martin A. Suhm, and Hermann Weingärtner. "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, vol. 94, no. 5, ​1991, pp. 3361​-3365​, ​doi: 10.1063/1.459759. 
    ​Details  DOI 
  • 1988 | Journal Article
    ​ ​Metz, R. B., et al. "Study of the transition state region in the Cl+HCl reaction by photoelectron spectroscopy of ClHCl−​." ​The Journal of Chemical Physics, vol. 88, no. 2, ​1988, pp. 1463​-1465​, ​doi: 10.1063/1.454218. 
    ​Details  DOI 
  • 1986 | Journal Article | Research Paper
    ​ ​Griesinger, Christian, O. W. Sørensen, and R. R. ERNST. "CORRELATION OF CONNECTED TRANSITIONS BY TWO-DIMENSIONAL NMR-SPECTROSCOPY​." ​The Journal of Chemical Physics, vol. 85, no. 12, ​1986, pp. 6837​-6852​, ​doi: 10.1063/1.451421. 
    ​Details  DOI  WoS 

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