The Journal of Chemical Physics

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  • 2023 | Journal Article
    ​ ​How are mobility and friction related in viscoelastic fluids?​
    Caspers, J.; Ditz, N.; Krishna Kumar, K.; Ginot, F.; Bechinger, C.; Fuchs, M. & Krüger, M.​ (2023) 
    The Journal of Chemical Physics, 158(2) art. 024901​.​ DOI: https://doi.org/10.1063/5.0129639 
    ​Details  DOI 
  • 2023 | Journal Article
    ​ ​Nonequilibrium mixture dynamics: A model for mobilities and its consequences​
    Akaberian, M.; Thewes, F. C.; Sollich, P. & Krüger, M.​ (2023) 
    The Journal of Chemical Physics, 158(21) art. 214504​.​ DOI: https://doi.org/10.1063/5.0147206 
    ​Details  DOI 
  • 2023 | Journal Article
    ​ ​Quantum state-resolved methane scattering from Ni(111) and NiO(111) by bolometer infrared laser tagging: The effect of surface oxidation​
    Reilly, C. S.; Floß, P.; Chen, B.-J.; Auerbach, D. J. & Beck, R. D.​ (2023) 
    The Journal of Chemical Physics, 158(21) art. 214202​.​ DOI: https://doi.org/10.1063/5.0150009 
    ​Details  DOI 
  • 2023 | Journal Article
    ​ ​Axial vs equatorial: Capturing the intramolecular charge transfer state geometry in conformational polymorphic crystals of a donor–bridge–acceptor dyad in nanosecond-time-scale​
    Basuroy, K.; Velazquez-Garcia, J. de J.; Storozhuk, D.; Henning, R.; Gosztola, D. J.; Thekku Veedu, S. & Techert, S.​ (2023) 
    The Journal of Chemical Physics, 158(5) art. 054304​.​ DOI: https://doi.org/10.1063/5.0134792 
    ​Details  DOI 
  • 2023 | Journal Article
    ​ ​Quantum and classical molecular dynamics for H atom scattering from graphene​
    Shi, L.; Schröder, M.; Meyer, H.-D.; Peláez, D.; Wodtke, A. M.; Golibrzuch, K. & Schönemann, A.-M. et al.​ (2023) 
    The Journal of Chemical Physics, 159(19) art. 194102​.​ DOI: https://doi.org/10.1063/5.0176655 
    ​Details  DOI 
  • 2023 | Journal Article
    ​ ​Active motion of tangentially driven polymers in periodic array of obstacles​
    Fazelzadeh, M.; Di, Q.; Irani, E.; Mokhtari, Z. & Jabbari-Farouji, S.​ (2023) 
    The Journal of Chemical Physics, 159(22) art. 224903​.​ DOI: https://doi.org/10.1063/5.0180170 
    ​Details  DOI 
  • 2023 | Journal Article
    ​ ​Single-chain simulation of Ising density functional theory for weak polyelectrolytes​
    Gallegos, A.; Müller, M. & Wu, J.​ (2023) 
    The Journal of Chemical Physics, 159(21) art. 214902​.​ DOI: https://doi.org/10.1063/5.0175561 
    ​Details  DOI 
  • 2023 | Journal Article
    ​ ​Thawed matrix method for computing local mechanical properties of amorphous solids​
    Rottler, J.; Ruscher, C. & Sollich, P.​ (2023) 
    The Journal of Chemical Physics, 159(21) art. 214501​.​ DOI: https://doi.org/10.1063/5.0167877 
    ​Details  DOI 
  • 2022 | Journal Article
    ​ ​Memory in the relaxation of a polymer density modulation​
    Müller, M.​ (2022) 
    The Journal of Chemical Physics, 156(12) pp. 124902​.​ DOI: https://doi.org/10.1063/5.0084602 
    ​Details  DOI 
  • 2022 | Journal Article
    ​ ​Delayed elastic contributions to the viscoelastic response of foams​
    Lavergne, F. A.; Sollich, P. & Trappe, V.​ (2022) 
    The Journal of Chemical Physics, 156(15) pp. 154901​.​ DOI: https://doi.org/10.1063/5.0085773 
    ​Details  DOI 
  • 2022 | Journal Article | Erratum
    ​ ​Erratum: “Accurate semiempirical potential energy curves for the a 3 Σ + -state of NaCs, KCs, and RbCs” [J. Chem. Phys. 154, 154304 (2021)]​
    Schwarzer, M. & Toennies, J. P. ​ (2022) 
    The Journal of Chemical Physics, 156(6) pp. 069903​.​ DOI: https://doi.org/10.1063/5.0085404 
    ​Details  DOI 
  • 2022 | Journal Article | Research Paper
    ​ ​Modeling charge separation in charged nanochannels for single-molecule electrometry​
    Enderlein, J. ; Sakhapov, D.; Gregor, I.; Croci, M. & Karedla, N.​ (2022) 
    The Journal of Chemical Physics, 156(10) pp. 105104​.​ DOI: https://doi.org/10.1063/5.0074732 
    ​Details  DOI 
  • 2022 | Journal Article
    ​ ​Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods​
    ten Brink, M.; Gräber, S.; Hopjan, M.; Jansen, D.; Stolpp, J.; Heidrich-Meisner, F. & Blöchl, P. E.​ (2022) 
    The Journal of Chemical Physics, 156(23) art. 234109​.​ DOI: https://doi.org/10.1063/5.0092063 
    ​Details  DOI 
  • 2022 | Journal Article
    ​ ​A Hessian-based assessment of atomic forces for training machine learning interatomic potentials​
    Herbold, M. & Behler, J.​ (2022) 
    The Journal of Chemical Physics, 156(11) pp. 114106​.​ DOI: https://doi.org/10.1063/5.0082952 
    ​Details  DOI 
  • 2022 | Journal Article
    ​ ​Determination of spectroscopic constants from rovibrational configuration interaction calculations​
    Dinu, D. F.; Tschöpe, M.; Schröder, B.; Liedl, K. R. & Rauhut, G.​ (2022) 
    The Journal of Chemical Physics, 157(15) pp. 154107​.​ DOI: https://doi.org/10.1063/5.0116018 
    ​Details  DOI 
  • 2022 | Journal Article
    ​ ​Time-correlation functions for odd Langevin systems​
    Yasuda, K.; Ishimoto, K.; Kobayashi, A.; Lin, L.-S.; Sou, I.; Hosaka, Y. & Komura, S.​ (2022) 
    The Journal of Chemical Physics, 157(9) art. 095101​.​ DOI: https://doi.org/10.1063/5.0095969 
    ​Details  DOI 
  • 2022 | Journal Article | 
    ​ ​Molecular simulations and hydrodynamic theory of nonlocal shear-stress correlations in supercooled fluids​
    Steffen, D. ; Schneider, L. ; Müller, M.   & Rottler, J.​ (2022) 
    The Journal of Chemical Physics, 157(6) art. 064501​.​ DOI: https://doi.org/10.1063/5.0098265 
    ​Details  DOI 
  • 2022 | Journal Article | 
    ​ ​Multilevel simulation of hard-sphere mixtures​
    Rohrbach, P. B.; Kobayashi, H.; Scheichl, R.; Wilding, N. B. & Jack, R. L.​ (2022) 
    The Journal of Chemical Physics, 157(12) art. 124109​.​ DOI: https://doi.org/10.1063/5.0102875 
    ​Details  DOI 
  • 2021 | Journal Article | Research Paper
    ​ ​Ultrafast sorting: Excimeric π – π stacking distinguishes pyrene-N-methylacetamide isomers on the ultrafast time scale​
    Basuroy, K.; de J. Velazquez-Garcia, J.; Storozhuk, D.; Gosztola, D. J.; Veedu, S. T. & Techert, S.​ (2021) 
    The Journal of Chemical Physics, 155(23) pp. 234304​.​ DOI: https://doi.org/10.1063/5.0072785 
    ​Details  DOI 
  • 2021 | Journal Article
    ​ ​Two step micro-rheological behavior in a viscoelastic fluid​
    Jain, R. ; Ginot, F.; Berner, J.; Bechinger, C. & Krüger, M. ​ (2021) 
    The Journal of Chemical Physics, 154(18) pp. 184904​.​ DOI: https://doi.org/10.1063/5.0048320 
    ​Details  DOI 
  • 2021 | Journal Article
    ​ ​Phenyl argentate aggregates [Ag n Ph n + 1 ] − (n = 2–8): Models for the self-assembly of atom-precise polynuclear organometallics​
    Daly, S.; Weske, S.; Mravak, A.; Krstić, M.; Kulesza, A.; Antoine, R. & Bonačić-Koutecký, V. et al.​ (2021) 
    The Journal of Chemical Physics, 154(22) pp. 224301​.​ DOI: https://doi.org/10.1063/5.0052697 
    ​Details  DOI 
  • 2021 | Journal Article | Research Paper
    ​ ​Adsorbate modification of electronic nonadiabaticity: H atom scattering from p (2 × 2) O on Pt(111)​
    Lecroart, L.; Hertl, N.; Dorenkamp, Y.; Jiang, H.; Kitsopoulos, T. N. ; Kandratsenka, A. & Bünermann, O. et al.​ (2021) 
    The Journal of Chemical Physics, 155(3) pp. 034702​.​ DOI: https://doi.org/10.1063/5.0058789 
    ​Details  DOI 
  • 2021 | Journal Article
    ​ ​Multi-particle collision dynamics with a non-ideal equation of state. I​
    Zantop, A. W. & Stark, H. ​ (2021) 
    The Journal of Chemical Physics, 154(2) pp. 024105​.​ DOI: https://doi.org/10.1063/5.0037934 
    ​Details  DOI 
  • 2021 | Journal Article
    ​ ​Van der Waals interactions of the disulfide bond revealed: A microwave spectroscopic study of the diethyl disulfide–argon complex​
    Lu, T.; Obenchain, D. A. ; Zhang, J.; Grabow, J.-U. & Feng, G.​ (2021) 
    The Journal of Chemical Physics, 154(12) pp. 124306​.​ DOI: https://doi.org/10.1063/5.0043615 
    ​Details  DOI 
  • 2021 | Journal Article
    ​ ​Accurate semiempirical potential energy curves for the a 3 Σ + -state of NaCs, KCs, and RbCs​
    Schwarzer, M. & Toennies, J. P. ​ (2021) 
    The Journal of Chemical Physics, 154(15) pp. 154304​.​ DOI: https://doi.org/10.1063/5.0046194 
    ​Details  DOI 
  • 2021 | Journal Article
    ​ ​The Raman jet spectrum of trans -formic acid and its deuterated isotopologs: Combining theory and experiment to extend the vibrational database​
    Nejad, A. & Sibert, E. L.​ (2021) 
    The Journal of Chemical Physics, 154(6) pp. 064301​.​ DOI: https://doi.org/10.1063/5.0039237 
    ​Details  DOI 
  • 2021 | Journal Article
    ​ ​Slow monomer vibrations in formic acid dimer: Stepping up the ladder with FTIR and Raman jet spectroscopy​
    Nejad, A.; Meyer, K. A. E. ; Kollipost, F.; Xue, Z. & Suhm, M. A. ​ (2021) 
    The Journal of Chemical Physics, 155(22) pp. 224301​.​ DOI: https://doi.org/10.1063/5.0075272 
    ​Details  DOI 
  • 2021 | Journal Article | Research Paper
    ​ ​Insights into lithium manganese oxide–water interfaces using machine learning potentials​
    Eckhoff, M. & Behler, J.​ (2021) 
    The Journal of Chemical Physics, 155(24) pp. 244703​.​ DOI: https://doi.org/10.1063/5.0073449 
    ​Details  DOI  PMID  PMC 
  • 2020 | Journal Article
    ​ ​The first microsolvation step for furans: New experiments and benchmarking strategies​
    Gottschalk, H. C.; Poblotzki, A.; Fatima, M.; Obenchain, D. A. ; Pérez, C.; Antony, J. & Auer, A. A. et al.​ (2020) 
    The Journal of Chemical Physics, 152(16) pp. 164303​.​ DOI: https://doi.org/10.1063/5.0004465 
    ​Details  DOI  PMID  PMC 
  • 2020 | Journal Article
    ​ ​New findings from old data: A semi-experimental value for the eQq of the nitrogen atom​
    Pinacho, P.; Obenchain, D. A.   & Schnell, M.​ (2020) 
    The Journal of Chemical Physics, 153(23) pp. 234307​.​ DOI: https://doi.org/10.1063/5.0033071 
    ​Details  DOI 
  • 2020 | Journal Article | Research Paper
    ​ ​Predicting oxidation and spin states by high-dimensional neural networks: Applications to lithium manganese oxide spinels​
    Eckhoff, M.; Lausch, K. N.; Blöchl, P. E.   & Behler, J. ​ (2020) 
    The Journal of Chemical Physics, 153(16) pp. 164107​.​ DOI: https://doi.org/10.1063/5.0021452 
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​Universal correlations between the fragility and interparticle repulsion of glass-forming liquids​
    Lunkenheimer, P.; Humann, F.; Loidl, A. & Samwer, K. ​ (2020) 
    The Journal of Chemical Physics, 153(12) pp. 124507​.​ DOI: https://doi.org/10.1063/5.0014457 
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​A flexible and adaptive grid algorithm for global optimization utilizing basin hopping Monte Carlo​
    Paleico, M. L. & Behler, J. ​ (2020) 
    The Journal of Chemical Physics, 152(9) pp. 094109​.​ DOI: https://doi.org/10.1063/1.5142363 
    ​Details  DOI 
  • 2020 | Journal Article | Research Paper
    ​ ​Exploring the light-induced dynamics in solvated metallogrid complexes with femtosecond pulses across the electromagnetic spectrum​
    Naumova, M. A.; Kalinko, A.; Wong, J. W. L.; Alvarez Gutierrez, S.; Meng, J.; Liang, M. & Abdellah, M. et al.​ (2020) 
    The Journal of Chemical Physics, 152(21) pp. 214301​.​ DOI: https://doi.org/10.1063/1.5138641 
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​Toward a quantitative analysis of the temperature dependence of electron attachment to SF 6​
    Poutsma, J. C.; Shuman, N. S.; Miller, T. M.; Troe, J.   & Viggiano, A. A.​ (2020) 
    The Journal of Chemical Physics, 152(12) pp. 124302​.​ DOI: https://doi.org/10.1063/5.0002705 
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​Vibrationally inelastic scattering of HCl from Ag(111)​
    Geweke, J. & Wodtke, A. M. ​ (2020) 
    The Journal of Chemical Physics, 153(16) pp. 164703​.​ DOI: https://doi.org/10.1063/5.0026228 
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​The coverage dependence of the infrared absorption of CO adsorbed to NaCl(100)​
    Lau, J. A.; Schönemann, A.-M.; Schwarzer, D.   & Wodtke, A. M. ​ (2020) 
    The Journal of Chemical Physics, 153(15) pp. 154703​.​ DOI: https://doi.org/10.1063/5.0025799 
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​Chirality detection of surface desorption products using photoelectron circular dichroism​
    Westphal, G.; Wega, J.; Dissanayake, R. E. A. & Schäfer, T.​ (2020) 
    The Journal of Chemical Physics, 153(5) pp. 054707​.​ DOI: https://doi.org/10.1063/5.0014917 
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​Global optimization of copper clusters at the ZnO(101¯0) surface using a DFT-based neural network potential and genetic algorithms​
    Paleico, M. L. & Behler, J. ​ (2020) 
    The Journal of Chemical Physics, 153(5) pp. 054704​.​ DOI: https://doi.org/10.1063/5.0014876 
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​Systematic model reduction captures the dynamics of extrinsic noise in biochemical subnetworks​
    Bravi, B.; Rubin, K. J. & Sollich, P. ​ (2020) 
    The Journal of Chemical Physics, 153(2) pp. 025101​.​ DOI: https://doi.org/10.1063/5.0008304 
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​Activated diffusiophoresis​
    Rohwer, C. M.; Kardar, M. & Krüger, M. ​ (2020) 
    The Journal of Chemical Physics, 152(8) pp. 084109​.​ DOI: https://doi.org/10.1063/1.5139017 
    ​Details  DOI 
  • 2020 | Journal Article
    ​ ​An accurate semiempirical potential energy curve for the a 3 Σ +-state of KRb​
    Schwarzer, M. & Toennies, J. P.​ (2020) 
    The Journal of Chemical Physics, 153(11) art. 114303​.​ DOI: https://doi.org/10.1063/5.0019223 
    ​Details  DOI 

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