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Hardy, Edme H., Müller, Markus G., Vogt, Patrick S., Bratschi, Christoph, Kirchner, Barbara, Huber, Hanspeter, Searles, Debra J. (2003) How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study. The Journal of Chemical Physics, 119 (12). 6184-6193 doi:10.1063/1.1602071

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Reference TypeJournal (article/letter/editorial)
TitleHow approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study
JournalThe Journal of Chemical Physics
AuthorsHardy, Edme H.Author
Müller, Markus G.Author
Vogt, Patrick S.Author
Bratschi, ChristophAuthor
Kirchner, BarbaraAuthor
Huber, HanspeterAuthor
Searles, Debra J.Author
Year2003 (September 22)Volume119
Issue12
PublisherAIP Publishing
DOIdoi:10.1063/1.1602071Search in ResearchGate
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Mindat Ref. ID2279145Long-form Identifiermindat:1:5:2279145:4
GUID0
Full ReferenceHardy, Edme H., Müller, Markus G., Vogt, Patrick S., Bratschi, Christoph, Kirchner, Barbara, Huber, Hanspeter, Searles, Debra J. (2003) How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study. The Journal of Chemical Physics, 119 (12). 6184-6193 doi:10.1063/1.1602071
Plain TextHardy, Edme H., Müller, Markus G., Vogt, Patrick S., Bratschi, Christoph, Kirchner, Barbara, Huber, Hanspeter, Searles, Debra J. (2003) How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study. The Journal of Chemical Physics, 119 (12). 6184-6193 doi:10.1063/1.1602071
In(2003, September) The Journal of Chemical Physics Vol. 119 (12) AIP Publishing

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Müller, Markus G., Hardy, Edme H., Vogt, Patrick S., Bratschi, Christoph, Kirchner, Barbara, Huber, Hanspeter, Searles, Debra J. (2004) Calculation of the Deuteron Quadrupole Relaxation Rate in a Mixture of Water and Dimethyl Sulfoxide. Journal Of The American Chemical Society, 126 (14) 4704-4710 doi:10.1021/ja0397759
Müller, Markus G, Kirchner, Barbara, Vogt, Patrick S, Huber, Hanspeter, Searles, Debra J (2001) Electric field gradients are highly pair-additive. Chemical Physics Letters, 346. 160-162 doi:10.1016/s0009-2614(01)00949-6
Kirchner, Barbara, Searles, Debra J., Dyson, Anthony J., Vogt, Patrick S., Huber, Hanspeter (2000) Disproving the Iceberg Effect? A Study of the Deuteron Quadrupole Coupling Constant of Water in a Mixture with Dimethyl Sulfoxide via Computer Simulations. Journal Of The American Chemical Society, 122 (22) 5379-5383 doi:10.1021/ja994526z
Bratschi, Christoph, Huber, Hanspeter, Searles, Debra J. (2007) Non-Hamiltonian molecular dynamics implementation of the Gibbs ensemble method. II. Molecular liquid-vapor results for carbon dioxide. The Journal of Chemical Physics, 126 (16). 164105pp. doi:10.1063/1.2720835
Eggenberger, Rolf, Gerber, Stefan, Huber, Hanspeter, Searles, Debra, Welker, Marc (1992) Abinitiocalculation of the deuterium quadrupole coupling in liquid water. The Journal of Chemical Physics, 97 (8). 5898-5904 doi:10.1063/1.463749
Huber, Hanspeter (1985) Deuterium quadrupole coupling constants. A theoretical investigation. The Journal of Chemical Physics, 83 (9). 4591-4598 doi:10.1063/1.449030
Bratschi, Christoph, Huber, Hanspeter (2007) Non-Hamiltonian molecular dynamics implementation of the Gibbs ensemble method. I. Algorithm. The Journal of Chemical Physics, 126 (16). 164104pp. doi:10.1063/1.2720832
Eggenberger, Rolf, Gerber, Stefan, Huber, Hanspeter, Searles, Debra, Welker, Marc (1993) Use of molecular dynamics simulations withab initio SCF calculations for the determination of the deuterium quadrupole coupling constant in liquid water and bond lengths in ice. Journal of Computational Chemistry, 14 (12). 1553-1560 doi:10.1002/jcc.540141218
Eggenberger, Rolf, Gerber, Stefan, Huber, Hanspeter, Searles, Debra, Welker, Marc (1993) The use of molecular dynamics simulations withab initioSCF calculations for the determination of the oxygen-17 quadrupole coupling constant in liquid water. Molecular Physics, 80. 1177-1182 doi:10.1080/00268979300102961
Vogt, Patrick S., Liapine, Rail, Kirchner, Barbara, Dyson, Anthony J., Huber, Hanspeter, Marcelli, Gianluca, Sadus, Richard J. (2001) Molecular simulation of the vapour–liquid phase coexistence of neon and argon using ab initio potentials. Physical Chemistry Chemical Physics, 3 (7). 1297-1302 doi:10.1039/b008061f
Kirchner, Barbara, Huber, Hanspeter, Steinebrunner, Gerold, Dreizler, Helmut, Grabow, Jens-Uwe, Merke, Ilona (1997) ab initio Calculation of 33S Quadrupole Coupling Constants. Reanalysis of the 33S Hyperfine Structure in the Rotational Spectrum of Thiirane. Zeitschrift für Naturforschung A, 52 (4). doi:10.1515/zna-1997-0401
 
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