The Journal of Chemical Physics

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  • 2018 | Journal Article | Research Paper
    ​ ​Blurring out hydrogen: The dynamical structure of teflic acid​
    Herbers, S.; Obenchain, D. A. ; Kraus, P.; Wachsmuth, D. & Grabow, J.-U.​ (2018) 
    The Journal of Chemical Physics, 148(19) pp. 194307​.​ DOI: https://doi.org/10.1063/1.5027487 
    ​Details  DOI  PMID  PMC 
  • 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 
  • 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 | Erratum
    ​ ​Erratum: "H2-AgCl: A spectroscopic study of a dihydrogen complex" [J. Chem. Phys. 141, 114306 (2014)]​
    Grubbs, G. S.; Obenchain, D. A.; Pickett, H. M. & Novick, S. E.​ (2015) 
    The Journal of Chemical Physics, 143(2) art. 029901​.​ DOI: https://doi.org/10.1063/1.4926540 
    ​Details  DOI  PMID  PMC 
  • 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 
  • 2009 | Journal Article
    ​ ​Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: A sequential molecular dynamics/quantum mechanical approach​
    Mata, R. A. ; Costa Cabral, B. J.; Millot, C.; Coutinho, K. & Canuto, S.​ (2009) 
    The Journal of Chemical Physics, 130(1) pp. 014505​.​ DOI: https://doi.org/10.1063/1.3054184 
    ​Details  DOI 
  • 2008 | Journal Article
    ​ ​Correlation regions within a localized molecular orbital approach​
    Mata, R. A. ; Werner, H.-J. & Schütz, M.​ (2008) 
    The Journal of Chemical Physics, 128(14) art. 144106​.​ DOI: https://doi.org/10.1063/1.2884725 
    ​Details  DOI 
  • 2008 | Journal Article
    ​ ​Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase​
    Mata, R. A. ; Werner, H.-J.; Thiel, S. & Thiel, W.​ (2008) 
    The Journal of Chemical Physics, 128(2) art. 025104​.​ DOI: https://doi.org/10.1063/1.2823055 
    ​Details  DOI 
  • 2006 | Journal Article
    ​ ​Calculation of smooth potential energy surfaces using local electron correlation methods​
    Mata, R. A.   & Werner, H.-J.​ (2006) 
    The Journal of Chemical Physics, 125(18) art. 184110​.​ DOI: https://doi.org/10.1063/1.2364487 
    ​Details  DOI 
  • 1999 | Journal Article
    ​ ​A new six-dimensional analytical potential up to chemically significant energies for the electronic ground state of hydrogen peroxide​
    Kuhn, B.; Rizzo, T. R.; Luckhaus, D.; Quack, M. & Suhm, M. A. ​ (1999) 
    The Journal of Chemical Physics, 111(6) pp. 2565​-2587​.​ DOI: https://doi.org/10.1063/1.479534 
    ​Details  DOI 
  • 1998 | Journal Article
    ​ ​HF dimer: Empirically refined analytical potential energy and dipole hypersurfaces from ab initio calculations​
    Klopper, W.; Quack, M. & Suhm, M. A. ​ (1998) 
    The Journal of Chemical Physics, 108(24) pp. 10096​-10115​.​ DOI: https://doi.org/10.1063/1.476470 
    ​Details  DOI 
  • 1996 | Journal Article
    ​ ​Breaking symmetry with hydrogen bonds: Vibrational predissociation and isomerization dynamics in HF–DF and DF–HF isotopomers​
    Farrell, J. T.; Suhm, M. A.   & Nesbitt, D. J.​ (1996) 
    The Journal of Chemical Physics, 104(23) pp. 9313​-9331​.​ DOI: https://doi.org/10.1063/1.471677 
    ​Details  DOI 
  • 1994 | Journal Article | Research Paper
    ​ ​Dipole moment function and equilibrium structure of methane in an analytical, anharmonic nine‐dimensional potential surface related to experimental rotational constants and transition moments by quantum Monte Carlo calculations​
    Hollenstein, H.; Marquardt, R. R.; Quack, M. & Suhm, M. A. ​ (1994) 
    The Journal of Chemical Physics, 101(5) pp. 3588​-3602​.​ DOI: https://doi.org/10.1063/1.467544 
    ​Details  DOI 
  • 1993 | Journal Article
    ​ ​High‐resolution infrared spectroscopy of DF trimer: A cyclic ground state structure and DF stretch induced intramolecular vibrational coupling​
    Suhm, M. A. ; Farrell, J. T.; Ashworth, S. H. & Nesbitt, D. J.​ (1993) 
    The Journal of Chemical Physics, 98(7) pp. 5985​-5989​.​ DOI: https://doi.org/10.1063/1.464860 
    ​Details  DOI 
  • 1992 | Journal Article | Research Paper
    ​ ​High resolution 1.3 μm overtone spectroscopy of HF dimer in a slit jet: K a =0←0 and K a =1←0 subbands of v acc =2←0​
    Suhm, M. A. ; Farrell, J. T.; McIlroy, A. & Nesbitt, D. J.​ (1992) 
    The Journal of Chemical Physics, 97(8) pp. 5341​-5354​.​ DOI: https://doi.org/10.1063/1.463794 
    ​Details  DOI 
  • 1991 | Journal Article
    ​ ​Potential energy surfaces, quasiadiabatic channels, rovibrational spectra, and intramolecular dynamics of (HF) 2 and its isotopomers from quantum Monte Carlo calculations​
    Quack, M. & Suhm, M. A. ​ (1991) 
    The Journal of Chemical Physics, 95(1) pp. 28​-59​.​ DOI: https://doi.org/10.1063/1.461486 
    ​Details  DOI 
  • 1991 | Journal Article
    ​ ​Anisotropic molecular reorientation of liquid benzene revisited. A study using 13 C magnetic relaxation through chemical shift anisotropy and spin rotation​
    Dölle, A.; Suhm, M. A.   & Weingärtner, H.​ (1991) 
    The Journal of Chemical Physics, 94(5) pp. 3361​-3365​.​ DOI: https://doi.org/10.1063/1.459759 
    ​Details  DOI 
  • 1988 | Journal Article
    ​ ​Study of the transition state region in the Cl+HCl reaction by photoelectron spectroscopy of ClHCl−​
    Metz, R. B.; Kitsopoulos, T. ; Weaver, A. & Neumark, D. M.​ (1988) 
    The Journal of Chemical Physics, 88(2) pp. 1463​-1465​.​ DOI: https://doi.org/10.1063/1.454218 
    ​Details  DOI 

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