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The Journal of Physical Chemistry. A
|
April 17, 2013
New potential energy surface features for the Li + HF → LiF + H reaction
Qunchao Fan, Huidong Li, Hao Feng, et al.
The Journal of Physical Chemistry. A
|
April 12, 2012
1-Germavinylidene (Ge═CH2), germyne (HGeCH), and 2-germavinylidene (H2Ge═C) molecules and isomerization reactions among them: anharmonic rovibrational analyses
Qiang Hao, Tongxiang Lu, Jeremiah J Wilke, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 6, 2009
Infrared signatures of the NCCO radical
Peter R Schreiner, Hans Peter Reisenauer, Edit Mátyus, et al.
Journal of Chemical Theory and Computation
|
December 1, 2015
Anharmonic Vibrational Analysis for the Propadienylidene Molecule (H2C═C═C:)
Qunyan Wu, Qiang Hao, Jeremiah J Wilke, et al.
Nature
|
June 13, 2008
Capture of hydroxymethylene and its fast disappearance through tunnelling
Peter R Schreiner, Hans Peter Reisenauer, Frank C Pickard, et al.
Journal of Computer-Aided Molecular Design
|
September 21, 2016
Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK <sub>a</sub> corrections
Frank C Pickard, Gerhard König, Florentina Tofoleanu, et al.
The Journal of Chemical Physics
|
August 1, 2023
MBX: A many-body energy and force calculator for data-driven many-body simulations
Marc Riera, Christopher Knight, Ethan F Bull-Vulpe, et al.
Journal of Chemical Theory and Computation
|
February 23, 2021
Semi-automated Optimization of the CHARMM36 Lipid Force Field to Include Explicit Treatment of Long-Range Dispersion
Yalun Yu, Andreas Krämer, Richard M Venable, et al.
Journal of Chemical Theory and Computation
|
December 22, 2017
Comparison of Additive and Polarizable Models with Explicit Treatment of Long-Range Lennard-Jones Interactions Using Alkane Simulations
Alison N Leonard, Andrew C Simmonett, Frank C Pickard, et al.
Journal of Chemical Theory and Computation
|
April 20, 2019
Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects
Andreas Krämer, Frank C Pickard, Jing Huang, et al.
Page
of 7
Search research articles
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Showing results (41-50 of 64) with videos related to
Sort By:
Page
of 7
The Journal of Physical Chemistry. A
|
April 17, 2013
New potential energy surface features for the Li + HF → LiF + H reaction
Qunchao Fan, Huidong Li, Hao Feng, et al.
The Journal of Physical Chemistry. A
|
April 12, 2012
1-Germavinylidene (Ge═CH2), germyne (HGeCH), and 2-germavinylidene (H2Ge═C) molecules and isomerization reactions among them: anharmonic rovibrational analyses
Qiang Hao, Tongxiang Lu, Jeremiah J Wilke, et al.
Physical Chemistry Chemical Physics : PCCP
|
November 6, 2009
Infrared signatures of the NCCO radical
Peter R Schreiner, Hans Peter Reisenauer, Edit Mátyus, et al.
Journal of Chemical Theory and Computation
|
December 1, 2015
Anharmonic Vibrational Analysis for the Propadienylidene Molecule (H2C═C═C:)
Qunyan Wu, Qiang Hao, Jeremiah J Wilke, et al.
Nature
|
June 13, 2008
Capture of hydroxymethylene and its fast disappearance through tunnelling
Peter R Schreiner, Hans Peter Reisenauer, Frank C Pickard, et al.
Journal of Computer-Aided Molecular Design
|
September 21, 2016
Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK <sub>a</sub> corrections
Frank C Pickard, Gerhard König, Florentina Tofoleanu, et al.
The Journal of Chemical Physics
|
August 1, 2023
MBX: A many-body energy and force calculator for data-driven many-body simulations
Marc Riera, Christopher Knight, Ethan F Bull-Vulpe, et al.
Journal of Chemical Theory and Computation
|
February 23, 2021
Semi-automated Optimization of the CHARMM36 Lipid Force Field to Include Explicit Treatment of Long-Range Dispersion
Yalun Yu, Andreas Krämer, Richard M Venable, et al.
Journal of Chemical Theory and Computation
|
December 22, 2017
Comparison of Additive and Polarizable Models with Explicit Treatment of Long-Range Lennard-Jones Interactions Using Alkane Simulations
Alison N Leonard, Andrew C Simmonett, Frank C Pickard, et al.
Journal of Chemical Theory and Computation
|
April 20, 2019
Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects
Andreas Krämer, Frank C Pickard, Jing Huang, et al.
Page
of 7