Derivation of Force Field Parameters for SnO2−H2O Surface Systems from Plane-Wave Density Functional Theory Calculations

A. V. Bandura; J. O. Sofo; J. D. Kubicki

doi:10.1021/jp0523423

Derivation of Force Field Parameters for SnO2−H2O Surface Systems from Plane-Wave Density Functional Theory Calculations

The Journal of Physical Chemistry B ◽

10.1021/jp0523423 ◽

2006 ◽

Vol 110 (16) ◽

pp. 8386-8397 ◽

Cited By ~ 37

Author(s):

A. V. Bandura ◽

J. O. Sofo ◽

J. D. Kubicki

Keyword(s):

Density Functional Theory ◽

Plane Wave ◽

Force Field ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Force Field Parameters

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Condensed phase ionic polarizabilities from plane wave density functional theory calculations

The Journal of Chemical Physics ◽

10.1063/1.2357151 ◽

2006 ◽

Vol 125 (14) ◽

pp. 144104 ◽

Cited By ~ 37

Author(s):

Robert J. Heaton ◽

Paul A. Madden ◽

Stewart J. Clark ◽

Sandro Jahn

Keyword(s):

Density Functional Theory ◽

Plane Wave ◽

Condensed Phase ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

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Polarization response of water and methanol investigated by a polarizable force field and density functional theory calculations: Implications for charge transfer

The Journal of Chemical Physics ◽

10.1063/1.1851504 ◽

2005 ◽

Vol 122 (7) ◽

pp. 074504 ◽

Cited By ~ 33

Author(s):

Riccardo Chelli ◽

Marco Pagliai ◽

Piero Procacci ◽

Gianni Cardini ◽

Vincenzo Schettino

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Force Field ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Polarizable Force Field ◽

Polarization Response

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Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set

The Journal of Chemical Physics ◽

10.1063/1.3507878 ◽

2010 ◽

Vol 133 (24) ◽

pp. 244105 ◽

Cited By ~ 73

Author(s):

Harald Oberhofer ◽

Jochen Blumberger

Keyword(s):

Density Functional Theory ◽

Plane Wave ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Basis Set ◽

Electronic Coupling ◽

Matrix Elements ◽

Coupling Matrix ◽

Functional Theory

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Study of the electronic and the structural properties of iron monosilicide via plane wave density functional theory calculations

Journal of the Korean Physical Society ◽

10.3938/jkps.63.1001 ◽

2013 ◽

Vol 63 (5) ◽

pp. 1001-1006

Author(s):

Byeong June Min ◽

Heon-Jung Kim

Keyword(s):

Density Functional Theory ◽

Plane Wave ◽

Structural Properties ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Iron Monosilicide

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Determination of the Electric Dipole Moment of a Molecule from Plane-Wave Density Functional Theory Calculations

Journal of the Korean Physical Society ◽

10.3938/jkps.76.667 ◽

2020 ◽

Vol 76 (8) ◽

pp. 667-669

Author(s):

Byeong June Min

Keyword(s):

Density Functional Theory ◽

Dipole Moment ◽

Plane Wave ◽

Electric Dipole Moment ◽

Electric Dipole ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

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Large scale plane wave pseudopotential density functional theory calculations on GPU clusters

Proceedings of 2011 International Conference for High Performance Computing, Networking, Storage and Analysis on - SC '11 ◽

10.1145/2063384.2063479 ◽

2011 ◽

Cited By ~ 7

Author(s):

Long Wang ◽

Yue Wu ◽

Weile Jia ◽

Weiguo Gao ◽

Xuebin Chi ◽

...

Keyword(s):

Density Functional Theory ◽

Plane Wave ◽

Density Functional ◽

Large Scale ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Gpu Clusters

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Parametrization of a classical force field for iron oxyhydroxide/water interfaces based on Density Functional Theory calculations

Computational Materials Science ◽

10.1016/j.commatsci.2014.05.056 ◽

2014 ◽

Vol 92 ◽

pp. 343-352 ◽

Cited By ~ 10

Author(s):

Julen Larrucea ◽

Steffen Lid ◽

Lucio Colombi Ciacchi

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Iron Oxyhydroxide ◽

Functional Theory

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A New Energy Ordering and the Dipole Moment of Gas Phase Glycine via Plane-Wave Density Functional Theory Calculations

Journal of the Korean Physical Society ◽

10.3938/jkps.72.676 ◽

2018 ◽

Vol 72 (6) ◽

pp. 676-680 ◽

Cited By ~ 2

Author(s):

Byeong June Min

Keyword(s):

Density Functional Theory ◽

Dipole Moment ◽

Plane Wave ◽

Gas Phase ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

New Energy

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Development of Classical Molecule–Surface Interaction Potentials Based on Density Functional Theory Calculations: Investigation of Force Field Representability

The Journal of Physical Chemistry C ◽

10.1021/jp3044187 ◽

2012 ◽

Vol 116 (37) ◽

pp. 19781-19788 ◽

Cited By ~ 9

Author(s):

Karen Johnston ◽

Claudia R. Herbers ◽

Nico F. A. van der Vegt

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Surface Interaction ◽

Interaction Potentials ◽

Functional Theory ◽

Molecule Surface

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Density Functional Theory Calculations of the Molecular Force Field ofl-Ascorbic Acid, Vitamin C

The Journal of Physical Chemistry A ◽

10.1021/jp912251g ◽

2010 ◽

Vol 114 (14) ◽

pp. 4997-5004 ◽

Cited By ~ 48

Author(s):

Laura C. Bichara ◽

Hernán E. Lanús ◽

Carlos G. Nieto ◽

Silvia A. Brandán

Keyword(s):

Density Functional Theory ◽

Ascorbic Acid ◽

Vitamin C ◽

Force Field ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Molecular Force ◽

Molecular Force Field

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