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Scalable molecular dynamics on CPU and GPU architectures with NAMD
Scalable molecular dynamics on CPU and GPU architectures with NAMD
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Scalable molecular dynamics on CPU and GPU architectures with NAMD

Phillips, James C. ; Hardy, David J. ; Maia, Julio D. C. ; Stone, John E. ; Ribeiro, João V. ; Bernardi, Rafael C. ; Buch, Ronak ; Fiorin, Giacomo ; Hénin, Jérôme ; Jiang, Wei ; McGreevy, Ryan ; Melo, Marcelo C. R. ; Radak, Brian K. ; Skeel, Robert D. ; Singharoy, Abhishek ; Wang, Yi ; Roux, Benoît ; Aksimentiev, Aleksei ; Luthey-Schulten, Zaida ; Kalé, Laxmikant V. ; Schulten, Klaus ; Chipot, Christophe ; Tajkhorshid, Emad

Journal of Chemical Physics, 2020-07, Vol.153 (4), p.044130-044130 [Periódico revisado por pares]

United States: American Institute of Physics

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2
Coherence penalty functional: a simple method for adding decoherence in Ehrenfest dynamics
Coherence penalty functional: a simple method for adding decoherence in Ehrenfest dynamics
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Coherence penalty functional: a simple method for adding decoherence in Ehrenfest dynamics

Akimov, Alexey V ; Long, Run ; Prezhdo, Oleg V

JOURNAL OF CHEMICAL PHYSICS, 2014-05, Vol.140 (19), p.194107-194107 [Periódico revisado por pares]

United States: American Institute of Physics

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3
CO oxidation on h-BN supported Au atom
CO oxidation on h-BN supported Au atom
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CO oxidation on h-BN supported Au atom

Gao, Min ; Lyalin, Andrey ; Taketsugu, Tetsuya

The Journal of chemical physics, 2013-01, Vol.138 (3), p.034701-034701 [Periódico revisado por pares]

United States

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4
Solvent effects on the ultrafast nonradiative deactivation mechanisms of thymine in aqueous solution: excited-state QM/MM molecular dynamics simulations
Solvent effects on the ultrafast nonradiative deactivation mechanisms of thymine in aqueous solution: excited-state QM/MM molecular dynamics simulations
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Solvent effects on the ultrafast nonradiative deactivation mechanisms of thymine in aqueous solution: excited-state QM/MM molecular dynamics simulations

Nakayama, Akira ; Arai, Gaku ; Yamazaki, Shohei ; Taketsugu, Tetsuya

The Journal of chemical physics, 2013-12, Vol.139 (21), p.214304-214304 [Periódico revisado por pares]

United States: American Institute of Physics

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5
Two-component order parameter for quantifying clathrate hydrate nucleation and growth
Two-component order parameter for quantifying clathrate hydrate nucleation and growth
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Two-component order parameter for quantifying clathrate hydrate nucleation and growth

Barnes, Brian C ; Beckham, Gregg T ; Wu, David T ; Sum, Amadeu K

Journal of Chemical Physics, 2014-04, Vol.140 (16), p.164506-164506 [Periódico revisado por pares]

United States: American Institute of Physics

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6
Unimolecular thermal decomposition of dimethoxybenzenes
Unimolecular thermal decomposition of dimethoxybenzenes
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Unimolecular thermal decomposition of dimethoxybenzenes

Robichaud, David J ; Scheer, Adam M ; Mukarakate, Calvin ; Ormond, Thomas K ; Buckingham, Grant T ; Ellison, G Barney ; Nimlos, Mark R

Journal of Chemical Physics, 2014-06, Vol.140 (23), p.234302-234302 [Periódico revisado por pares]

United States: American Institute of Physics

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7
A theoretical analysis on hydration thermodynamics of proteins
A theoretical analysis on hydration thermodynamics of proteins
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A theoretical analysis on hydration thermodynamics of proteins

Imai, Takashi ; Harano, Yuichi ; Kinoshita, Masahiro ; Kovalenko, Andriy ; Hirata, Fumio

The Journal of chemical physics, 2006-07, Vol.125 (2), p.024911-024911-7 [Periódico revisado por pares]

United States: American Institute of Physics

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8
Molecular dynamics study on condensation/evaporation coefficients of chain molecules at liquid-vapor interface
Molecular dynamics study on condensation/evaporation coefficients of chain molecules at liquid-vapor interface
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Molecular dynamics study on condensation/evaporation coefficients of chain molecules at liquid-vapor interface

Nagayama, Gyoko ; Takematsu, Masaki ; Mizuguchi, Hirotaka ; Tsuruta, Takaharu

The Journal of chemical physics, 2015-07, Vol.143 (1), p.014706-014706 [Periódico revisado por pares]

United States: American Institute of Physics

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9
Charge-transfer-to-solvent reactions from I− to water, methanol, and ethanol studied by time-resolved photoelectron spectroscopy of liquids
Charge-transfer-to-solvent reactions from I− to water, methanol, and ethanol studied by time-resolved photoelectron spectroscopy of liquids
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Charge-transfer-to-solvent reactions from I− to water, methanol, and ethanol studied by time-resolved photoelectron spectroscopy of liquids

Okuyama, Haruki ; Suzuki, Yoshi-Ichi ; Karashima, Shutaro ; Suzuki, Toshinori

The Journal of chemical physics, 2016-08, Vol.145 (7), p.074502-074502 [Periódico revisado por pares]

United States: American Institute of Physics

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10
Ultrafast photodynamics of pyrazine in the vacuum ultraviolet region studied by time-resolved photoelectron imaging using 7.8-eV pulses
Ultrafast photodynamics of pyrazine in the vacuum ultraviolet region studied by time-resolved photoelectron imaging using 7.8-eV pulses
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Ultrafast photodynamics of pyrazine in the vacuum ultraviolet region studied by time-resolved photoelectron imaging using 7.8-eV pulses

Horio, Takuya ; Suzuki, Yoshi-ichi ; Suzuki, Toshinori

The Journal of chemical physics, 2016-07, Vol.145 (4), p.044307-044307 [Periódico revisado por pares]

United States: American Institute of Physics

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