The Journal of Chemical Physics

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  • 2018 | Journal Article | Research Paper
    ​ ​Herbers, S., D. A. Obenchain, P. Kraus, D. Wachsmuth, and J.-U. Grabow. "Blurring out hydrogen: The dynamical structure of teflic acid​." ​The Journal of Chemical Physics ​148, no. 19 (2018): ​194307​. ​https://doi.org/10.1063/1.5027487.
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  • 2017 | Journal Article | Research Paper
    ​ ​Büning, T., J. Lueg, J. Bolle, C. Sternemann, C. Gainaru, Metin Tolan, and R. Böhmer. "Connecting structurally and dynamically detected signatures of supramolecular Debye liquids​." ​The Journal of Chemical Physics ​147, no. 23 (2017): ​234501​. ​https://doi.org/10.1063/1.4986866.
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  • 2017 | Journal Article | Research Paper
    ​ ​Obenchain, Daniel A., Derek S. Frank, G. S. Grubbs, Herbert M. Pickett, and Stewart E. Novick. "The covalent interaction between dihydrogen and gold: A rotational spectroscopic study of H2-AuCl​." ​The Journal of Chemical Physics ​146, no. 20 (2017): ​204302​. ​https://doi.org/10.1063/1.4983042.
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  • 2015 | Journal Article | Research Paper
    ​ ​Obenchain, Daniel A., Derek S. Frank, Stewart E. Novick, and William Klemperer. "The position of deuterium in HOD-NNO as determined by structural and nuclear quadrupole coupling constants​." ​The Journal of Chemical Physics ​143, no. 8 (2015): ​084301​. ​https://doi.org/10.1063/1.4928687.
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  • 2015 | Journal Article | Erratum
    ​ ​Grubbs, G. S., Daniel A. Obenchain, Herbert M. Pickett, and Stewart E. Novick. "Erratum: "H2-AgCl: A spectroscopic study of a dihydrogen complex" [J. Chem. Phys. 141, 114306 (2014)]​." ​The Journal of Chemical Physics ​143, no. 2 (2015): ​029901​. ​https://doi.org/10.1063/1.4926540.
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  • 2014 | Journal Article | Research Paper
    ​ ​Grobelny, S., M. Erlkamp, J. Möller, Metin Tolan, and R. Winter. "Intermolecular interactions in highly concentrated protein solutions upon compression and the role of the solvent​." ​The Journal of Chemical Physics ​141, no. 22 (2014): ​22D506​. ​https://doi.org/10.1063/1.4895542.
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  • 2014 | Journal Article | Research Paper
    ​ ​Grubbs, G. S., Daniel A. Obenchain, Herbert M. Pickett, and Stewart E. Novick. "H₂-AgCl: a spectroscopic study of a dihydrogen complex​." ​The Journal of Chemical Physics ​141, no. 11 (2014): ​114306​. ​https://doi.org/10.1063/1.4895904.
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  • 2012 | Journal Article | Research Paper
    ​ ​Durig, James R., Savitha S. Panikar, Daniel A. Obenchain, Brandon J. Bills, Patrick M. Lohan, Rebecca A. Peebles, Sean A. Peebles, Peter Groner, Gamil A. Guirgis, and Michael D. Johnston. "Microwave, infrared and Raman spectra, r0 structural parameters, ab initio calculations and vibrational assignment of 1-fluoro-1-silacyclopentane​." ​The Journal of Chemical Physics ​136, no. 4 (2012): ​044306​. ​https://doi.org/10.1063/1.3673889.
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  • 2009 | Journal Article
    ​ ​Mata, Ricardo A., Benedito J. Costa Cabral, Claude Millot, Kaline Coutinho, and Sylvio Canuto. "Dynamic polarizability, Cauchy moments, and the optical absorption spectrum of liquid water: A sequential molecular dynamics/quantum mechanical approach​." ​The Journal of Chemical Physics ​130, no. 1 (2009): ​014505​. ​https://doi.org/10.1063/1.3054184.
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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 ​128, no. 14 (2008): ​144106​. ​https://doi.org/10.1063/1.2884725.
    ​Details  DOI 
  • 2008 | Journal Article
    ​ ​Mata, Ricardo A., Hans-Joachirn Werner, Stefan Thiel, and Walter Thiel. "Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase​." ​The Journal of Chemical Physics ​128, no. 2 (2008): ​025104​. ​https://doi.org/10.1063/1.2823055.
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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 ​125, no. 18 (2006): ​184110​. ​https://doi.org/10.1063/1.2364487.
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  • 1999 | Journal Article
    ​ ​Kuhn, Bernd, Thomas R. Rizzo, David Luckhaus, Martin Quack, and Martin A. Suhm. "A new six-dimensional analytical potential up to chemically significant energies for the electronic ground state of hydrogen peroxide​." ​The Journal of Chemical Physics ​111, no. 6 (1999): ​2565​-2587​. ​https://doi.org/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 ​108, no. 24 (1998): ​10096​-10115​. ​https://doi.org/10.1063/1.476470.
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  • 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 ​104, no. 23 (1996): ​9313​-9331​. ​https://doi.org/10.1063/1.471677.
    ​Details  DOI 
  • 1994 | Journal Article | Research Paper
    ​ ​Hollenstein, Hans, Roberto R. Marquardt, Martin Quack, and Martin A. Suhm. "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 ​101, no. 5 (1994): ​3588​-3602​. ​https://doi.org/10.1063/1.467544.
    ​Details  DOI 
  • 1993 | Journal Article
    ​ ​Suhm, Martin A., John T. Farrell, Stephen H. Ashworth, and David J. Nesbitt. "High‐resolution infrared spectroscopy of DF trimer: A cyclic ground state structure and DF stretch induced intramolecular vibrational coupling​." ​The Journal of Chemical Physics ​98, no. 7 (1993): ​5985​-5989​. ​https://doi.org/10.1063/1.464860.
    ​Details  DOI 
  • 1992 | Journal Article | Research Paper
    ​ ​Suhm, Martin A., John T. Farrell, Andrew McIlroy, and David J. Nesbitt. "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 ​97, no. 8 (1992): ​5341​-5354​. ​https://doi.org/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 ​95, no. 1 (1991): ​28​-59​. ​https://doi.org/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 ​94, no. 5 (1991): ​3361​-3365​. ​https://doi.org/10.1063/1.459759.
    ​Details  DOI 
  • 1988 | Journal Article
    ​ ​Metz, R. B., T. Kitsopoulos, A. Weaver, and D. M. Neumark. "Study of the transition state region in the Cl+HCl reaction by photoelectron spectroscopy of ClHCl−​." ​The Journal of Chemical Physics ​88, no. 2 (1988): ​1463​-1465​. ​https://doi.org/10.1063/1.454218.
    ​Details  DOI 

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