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1,2-Difluorobenzene: Chemical Thermodynamic Properties and Vibrational Assignment
1,2-Difluorobenzene: Chemical Thermodynamic Properties and Vibrational Assignment
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1,2-Difluorobenzene: Chemical Thermodynamic Properties and Vibrational Assignment

Scott, D. W. ; Messerly, J. F. ; Todd, S. S. ; Hossenlopp, I. A. ; Osborn, Ann ; McCullough, J. P.

The Journal of chemical physics, 1963-01, Vol.38 (2), p.532-539 [Periódico revisado por pares]

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2
Accelerated path integral methods for atomistic simulations at ultra-low temperatures
Accelerated path integral methods for atomistic simulations at ultra-low temperatures
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Accelerated path integral methods for atomistic simulations at ultra-low temperatures

Uhl, Felix ; Marx, Dominik ; Ceriotti, Michele

The Journal of chemical physics, 2016-08, Vol.145 (5), p.054101-054101 [Periódico revisado por pares]

United States: American Institute of Physics

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3
Accuracy of buffered-force QM/MM simulations of silica
Accuracy of buffered-force QM/MM simulations of silica
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Accuracy of buffered-force QM/MM simulations of silica

Peguiron, Anke ; Colombi Ciacchi, Lucio ; De Vita, Alessandro ; Kermode, James R ; Moras, Gianpietro

The Journal of chemical physics, 2015-02, Vol.142 (6), p.064116-064116 [Periódico revisado por pares]

United States: American Institute of Physics

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4
Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach
Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach
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Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach

Sun, Y Y ; Kim, Yong-Hyun ; Lee, Kyuho ; Zhang, S B

The Journal of chemical physics, 2008-10, Vol.129 (15), p.154102-154102 [Periódico revisado por pares]

United States

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5
An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings
An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings
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An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

Pavanello, Michele ; Van Voorhis, Troy ; Visscher, Lucas ; Neugebauer, Johannes

The Journal of chemical physics, 2013-02, Vol.138 (5), p.054101-054101 [Periódico revisado por pares]

United States

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6
An analytic treatment of percolation in simple fluids
An analytic treatment of percolation in simple fluids
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An analytic treatment of percolation in simple fluids

XU, J ; STELL, G

The Journal of chemical physics, 1988-07, Vol.89 (2), p.1101-1111 [Periódico revisado por pares]

Woodbury, NY: American Institute of Physics

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7
An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. II. Thermal correlation functions
An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. II. Thermal correlation functions
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An approach for generating trajectory-based dynamics which conserves the canonical distribution in the phase space formulation of quantum mechanics. II. Thermal correlation functions

Liu, Jian ; Miller, William H.

The Journal of chemical physics, 2011-03, Vol.134 (10), p.104102-104102-19 [Periódico revisado por pares]

United States: American Institute of Physics

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8
Analytic Continuation of Classical Mechanics for Classically Forbidden Collision Processes
Analytic Continuation of Classical Mechanics for Classically Forbidden Collision Processes
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Analytic Continuation of Classical Mechanics for Classically Forbidden Collision Processes

Miller, William H. ; George, Thomas F.

The Journal of chemical physics, 1972-01, Vol.56 (11), p.5668-5681 [Periódico revisado por pares]

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9
Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism
Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism
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Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism

Filatov, Michael ; Liu, Fang ; Martínez, Todd J.

The Journal of chemical physics, 2017-07, Vol.147 (3), p.034113-034113 [Periódico revisado por pares]

United States: American Institute of Physics

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10
Analytical energy gradient for the two-component normalized elimination of the small component method
Analytical energy gradient for the two-component normalized elimination of the small component method
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Analytical energy gradient for the two-component normalized elimination of the small component method

Zou, Wenli ; Filatov, Michael ; Cremer, Dieter

The Journal of chemical physics, 2015-06, Vol.142 (21), p.214106-214106 [Periódico revisado por pares]

United States

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