The Journal of Chemical Physics

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  • 2022 | Journal Article | Research Paper
    ​ ​Modeling charge separation in charged nanochannels for single-molecule electrometry​
    Enderlein, J. ; Sakhapov, D.; Gregor, I.; Croci, M. & Karedla, N.​ (2022) 
    The Journal of Chemical Physics, 156(10) pp. 105104​.​ DOI: https://doi.org/10.1063/5.0074732 
    ​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 | 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 | 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 | 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 | 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 
  • 2019 | Journal Article | Research Paper
    ​ ​Inelastic H and D atom scattering from Au(111) as benchmark for theory​
    Jiang, H.; Dorenkamp, Y.; Krüger, K. & Bünermann, O. ​ (2019) 
    The Journal of Chemical Physics, 150(18) pp. 184704​.​ DOI: https://doi.org/10.1063/1.5094693 
    ​Details  DOI 
  • 2018 | Journal Article | Research Paper
    ​ ​Blurring out hydrogen: The dynamical structure of teflic acid​
    Herbers, S.; Obenchain, D. A. ; Kraus, P.; Wachsmuth, D. & Grabow, J.-U.​ (2018) 
    The Journal of Chemical Physics, 148(19) pp. 194307​.​ DOI: https://doi.org/10.1063/1.5027487 
    ​Details  DOI  PMID  PMC 
  • 2018 | Journal Article | Research Paper
    ​ ​Hydrogen collisions with transition metal surfaces: Universal electronically nonadiabatic adsorption​
    Dorenkamp, Y.; Jiang, H.; Köckert, H.; Hertl, N.; Kammler, M.; Janke, S. M. & Kandratsenka, A. et al.​ (2018) 
    The Journal of Chemical Physics, 148(3) pp. 034706​.​ DOI: https://doi.org/10.1063/1.5008982 
    ​Details  DOI 
  • 2018 | Journal Article | Research Paper
    ​ ​Role of translational entropy in spatially inhomogeneous, coarse-grained models​
    Langenberg, M.; Jackson, N. E.; de Pablo, J. J. & Müller, M. ​ (2018) 
    The Journal of Chemical Physics, 148(9) pp. 094112​.​ DOI: https://doi.org/10.1063/1.5018178 
    ​Details  DOI 
  • 2017 | Journal Article | Research Paper
    ​ ​Connecting structurally and dynamically detected signatures of supramolecular Debye liquids​
    Büning, T.; Lueg, J.; Bolle, J.; Sternemann, C.; Gainaru, C.; Tolan, M.   & Böhmer, R.​ (2017) 
    The Journal of Chemical Physics, 147(23) art. 234501​.​ DOI: https://doi.org/10.1063/1.4986866 
    ​Details  DOI  PMID  PMC 
  • 2017 | Journal Article | Research Paper
    ​ ​The covalent interaction between dihydrogen and gold: A rotational spectroscopic study of H2-AuCl​
    Obenchain, D. A. ; Frank, D. S.; Grubbs, G. S.; Pickett, H. M. & Novick, S. E.​ (2017) 
    The Journal of Chemical Physics, 146(20) pp. 204302​.​ DOI: https://doi.org/10.1063/1.4983042 
    ​Details  DOI  PMID  PMC 
  • 2017 | Journal Article | Research Paper
    ​ ​Optimization and benchmarking of a perturbative Metropolis Monte Carlo quantum mechanics/molecular mechanics program​
    Feldt, J.; Miranda, S.; Pratas, F.; Roma, N.; Tomás, P. & Mata, R. A. ​ (2017) 
    The Journal of Chemical Physics, 147(24) art. 244105​.​ DOI: https://doi.org/10.1063/1.5009820 
    ​Details  DOI  PMID  PMC 
  • 2015 | Journal Article | Research Paper
    ​ ​The position of deuterium in HOD-NNO as determined by structural and nuclear quadrupole coupling constants​
    Obenchain, D. A. ; Frank, D. S.; Novick, S. E. & Klemperer, W.​ (2015) 
    The Journal of Chemical Physics, 143(8) art. 084301​.​ DOI: https://doi.org/10.1063/1.4928687 
    ​Details  DOI  PMID  PMC 
  • 2015 | Journal Article | Research Paper
    ​ ​An accurate full-dimensional potential energy surface for H-Au(111): Importance of nonadiabatic electronic excitation in energy transfer and adsorption​
    Janke, S. M.; Auerbach, D. J.; Wodtke, A. M.   & Kandratsenka, A.​ (2015) 
    The Journal of Chemical Physics, 143(12) art. 124708​.​ DOI: https://doi.org/10.1063/1.4931669 
    ​Details  DOI  PMID  PMC  WoS 
  • 2015 | Journal Article | Research Paper
    ​ ​High-order sampling schemes for path integrals and Gaussian chain simulations of polymers​
    Mueser, M. H. & Mueller, M.​ (2015) 
    The Journal of Chemical Physics, 142(17) art. UNSP 174105​.​ DOI: https://doi.org/10.1063/1.4919311 
    ​Details  DOI  PMID  PMC  WoS 
  • 2014 | Journal Article | Research Paper
    ​ ​Intermolecular interactions in highly concentrated protein solutions upon compression and the role of the solvent​
    Grobelny, S.; Erlkamp, M.; Möller, J.; Tolan, M.   & Winter, R.​ (2014) 
    The Journal of Chemical Physics, 141(22) art. 22D506​.​ DOI: https://doi.org/10.1063/1.4895542 
    ​Details  DOI  PMID  PMC 
  • 2014 | Journal Article | Research Paper
    ​ ​H₂-AgCl: a spectroscopic study of a dihydrogen complex​
    Grubbs, G. S.; Obenchain, D. A. ; Pickett, H. M. & Novick, S. E.​ (2014) 
    The Journal of Chemical Physics, 141(11) pp. 114306​.​ DOI: https://doi.org/10.1063/1.4895904 
    ​Details  DOI  PMID  PMC 
  • 2012 | Journal Article | Research Paper
    ​ ​Microwave, infrared and Raman spectra, r0 structural parameters, ab initio calculations and vibrational assignment of 1-fluoro-1-silacyclopentane​
    Durig, J. R.; Panikar, S. S.; Obenchain, D. A. ; Bills, B. J.; Lohan, P. M.; Peebles, R. A. & Peebles, S. A. et al.​ (2012) 
    The Journal of Chemical Physics, 136(4) art. 044306​.​ DOI: https://doi.org/10.1063/1.3673889 
    ​Details  DOI  PMID  PMC 
  • 1994 | Journal Article | Research Paper
    ​ ​Dipole moment function and equilibrium structure of methane in an analytical, anharmonic nine‐dimensional potential surface related to experimental rotational constants and transition moments by quantum Monte Carlo calculations​
    Hollenstein, H.; Marquardt, R. R.; Quack, M. & Suhm, M. A. ​ (1994) 
    The Journal of Chemical Physics, 101(5) pp. 3588​-3602​.​ DOI: https://doi.org/10.1063/1.467544 
    ​Details  DOI 
  • 1992 | Journal Article | Research Paper
    ​ ​High resolution 1.3 μm overtone spectroscopy of HF dimer in a slit jet: K a =0←0 and K a =1←0 subbands of v acc =2←0​
    Suhm, M. A. ; Farrell, J. T.; McIlroy, A. & Nesbitt, D. J.​ (1992) 
    The Journal of Chemical Physics, 97(8) pp. 5341​-5354​.​ DOI: https://doi.org/10.1063/1.463794 
    ​Details  DOI 

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