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14N overtone NMR spectra under magic angle spinning: experiments and numerically exact simulations

The Journal of chemical physics, 2013-02, Vol.138 (6), p.064201-064201

2013

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1CPN: A coarse-grained multi-scale model of chromatin

The Journal of chemical physics, 2019-06, Vol.150 (21), p.215102-215102

2019

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1H–2H cross-polarization NMR in fast spinning solids by adiabatic sweeps

The Journal of chemical physics, 2017-03, Vol.146 (10), p.104201-104201

2017

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2D heterodyne-detected sum frequency generation study on the ultrafast vibrational dynamics of H2O and HOD water at charged interfaces

The Journal of chemical physics, 2015-06, Vol.142 (21), p.212431-212431

2015

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2D IR spectra of cyanide in water investigated by molecular dynamics simulations

The Journal of chemical physics, 2013-08, Vol.139 (5), p.054506-054506

2013

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2D lattice model of a lipid bilayer: Microscopic derivation and thermodynamic exploration

The Journal of chemical physics, 2017-02, Vol.146 (6), p.064305-064305

2017

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3D RISM theory with fast reciprocal-space electrostatics

The Journal of chemical physics, 2015-03, Vol.142 (11), p.114107-114107

2015

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Ab initio-based exciton model of amide I vibrations in peptides: definition, conformational dependence, and transferability

The Journal of chemical physics, 2005-06, Vol.122 (22), p.224904-224904

2005

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An ab initio benchmark study of the H + CO --> HCO reaction

The Journal of chemical physics, 1996-12, Vol.105 (22), p.9921-9926

Woon, D. E.

1996

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Ab initio calculation of electrostatic multipoles with Wannier functions for large-scale biomolecular simulations

The Journal of chemical physics, 2004-03, Vol.120 (9), p.4530-4544

2004

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Ab initio calculations of the polarizability and the hyperpolarizability of C50

The Journal of chemical physics, 1997-06, Vol.106 (21), p.8788

1997

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Ab initio calculations on low-lying electronic states of SbO2- and Franck-Condon simulation of its photodetachment spectrum

The Journal of chemical physics, 2007-09, Vol.127 (9), p.094306-094306

2007

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Ab initio calculations on low-lying electronic states of TeO2 and Franck-Condon simulation of the (1)1B2 <-- X1A1 TeO2 absorption spectrum including anharmonicity

The Journal of chemical physics, 2004-08, Vol.121 (7), p.2962-2974

2004

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Ab initio calculations on SCl2 and low-lying cationic states of SCl2+: Franck-Condon simulation of the UV photoelectron spectrum of SCl2

The Journal of chemical physics, 2006-09, Vol.125 (10), p.104303-104303

2006

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Ab initio calculations on SF2 and its low-lying cationic states: anharmonic Franck-Condon simulation of the UV photoelectron spectrum of SF2

The Journal of chemical physics, 2006-09, Vol.125 (10), p.104304-104304

2006

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Ab initio calculations on the X (1)A(') and A (1)A(") states of HPO and Franck-Condon simulation of the single vibronic level emission spectra of HPO and DPO

The Journal of chemical physics, 2007-12, Vol.127 (21), p.214305-214305

2007

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An ab initio chemical reaction model for the direct simulation Monte Carlo study of non-equilibrium nitrogen flows

The Journal of chemical physics, 2017-08, Vol.147 (8), p.084305-084305

2017

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Ab initio determination of the electron affinities of DNA and RNA nucleobases

The Journal of chemical physics, 2008-09, Vol.129 (9), p.095104-095104

2008

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Ab initio dynamics of the cytochrome P450 hydroxylation reaction

The Journal of chemical physics, 2015-02, Vol.142 (6), p.064307

2015

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Ab initio ground and excited state potential energy surfaces for NO-Kr complex and dynamics of Kr solids with NO impurity

The Journal of chemical physics, 2007-04, Vol.126 (13), p.134315-134315-9

2007

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Ab initio-informed maximum entropy modeling of rovibrational relaxation and state-specific dissociation with application to the O2 + O system

The Journal of chemical physics, 2016-05, Vol.144 (17), p.174302-174302

2016

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Ab initio interatomic potentials and the thermodynamic properties of fluids

The Journal of chemical physics, 2017-07, Vol.147 (2), p.024505-024505

2017

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Ab initio investigation of structure, stability, thermal behavior, bonding, and infrared spectra of ionized water cluster (H2O) 6

The Journal of chemical physics, 2016-10, Vol.145 (15), p.154307-154307

2016

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Ab initio investigation of the first hydration shell of protonated glycine

The Journal of chemical physics, 2014-02, Vol.140 (8), p.085103-085103

2014

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Ab initio investigation of the formation of ZrO2-like structures upon the adsorption of Zrn on the CeO2(111) surface

The Journal of chemical physics, 2018-12, Vol.149 (24)

2018

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14N overtone NMR spectra under magic angle spinning: experiments and numerically exact simulations

1CPN: A coarse-grained multi-scale model of chromatin

1H–2H cross-polarization NMR in fast spinning solids by adiabatic sweeps

2D heterodyne-detected sum frequency generation study on the ultrafast vibrational dynamics of H2O and HOD water at charged interfaces

2D IR spectra of cyanide in water investigated by molecular dynamics simulations

2D lattice model of a lipid bilayer: Microscopic derivation and thermodynamic exploration

3D RISM theory with fast reciprocal-space electrostatics

Ab initio-based exciton model of amide I vibrations in peptides: definition, conformational dependence, and transferability

An ab initio benchmark study of the H + CO --> HCO reaction

Ab initio calculation of electrostatic multipoles with Wannier functions for large-scale biomolecular simulations

Ab initio calculations of the polarizability and the hyperpolarizability of C50

Ab initio calculations on low-lying electronic states of SbO2- and Franck-Condon simulation of its photodetachment spectrum

Ab initio calculations on low-lying electronic states of TeO2 and Franck-Condon simulation of the (1)1B2 <-- X1A1 TeO2 absorption spectrum including anharmonicity

Ab initio calculations on SCl2 and low-lying cationic states of SCl2+: Franck-Condon simulation of the UV photoelectron spectrum of SCl2

Ab initio calculations on SF2 and its low-lying cationic states: anharmonic Franck-Condon simulation of the UV photoelectron spectrum of SF2

Ab initio calculations on the X (1)A(') and A (1)A(") states of HPO and Franck-Condon simulation of the single vibronic level emission spectra of HPO and DPO

An ab initio chemical reaction model for the direct simulation Monte Carlo study of non-equilibrium nitrogen flows

Ab initio determination of the electron affinities of DNA and RNA nucleobases

Ab initio dynamics of the cytochrome P450 hydroxylation reaction

Ab initio ground and excited state potential energy surfaces for NO-Kr complex and dynamics of Kr solids with NO impurity

Ab initio-informed maximum entropy modeling of rovibrational relaxation and state-specific dissociation with application to the O2 + O system

Ab initio interatomic potentials and the thermodynamic properties of fluids

Ab initio investigation of structure, stability, thermal behavior, bonding, and infrared spectra of ionized water cluster (H2O) 6

Ab initio investigation of the first hydration shell of protonated glycine

Ab initio investigation of the formation of ZrO2-like structures upon the adsorption of Zrn on the CeO2(111) surface

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