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Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules
Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules
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Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules

Nikiforov, Alexander ; Gamez, Jose A ; Thiel, Walter ; Huix-Rotllant, Miquel ; Filatov, Michael

The Journal of chemical physics, 2014-09, Vol.141 (12), p.124122-124122 [Periódico revisado por pares]

United States: American Institute of Physics

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2
Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches
Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches
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Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches

Michelitsch, Georg S. ; Reuter, Karsten

The Journal of chemical physics, 2019-02, Vol.150 (7), p.074104-074104 [Periódico revisado por pares]

United States: American Institute of Physics

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3
Overhauser effects in insulating solids
Overhauser effects in insulating solids
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Overhauser effects in insulating solids

Can, T V ; Caporini, M A ; Mentink-Vigier, F ; Corzilius, B ; Walish, J J ; Rosay, M ; Maas, W E ; Baldus, M ; Vega, S ; Swager, T M ; Griffin, R G

The Journal of chemical physics, 2014-08, Vol.141 (6), p.064202-064202 [Periódico revisado por pares]

United States: American Institute of Physics

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4
Non-adiabatic dynamics of molecules in optical cavities
Non-adiabatic dynamics of molecules in optical cavities
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Non-adiabatic dynamics of molecules in optical cavities

Kowalewski, Markus ; Bennett, Kochise ; Mukamel, Shaul

The Journal of chemical physics, 2016-02, Vol.144 (5), p.054309-054309 [Periódico revisado por pares]

United States: American Institute of Physics

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5
Assessment of dynamic structural instabilities across 24 cubic inorganic halide perovskites
Assessment of dynamic structural instabilities across 24 cubic inorganic halide perovskites
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Assessment of dynamic structural instabilities across 24 cubic inorganic halide perovskites

Yang, Ruo Xi ; Skelton, Jonathan M. ; da Silva, Estelina L. ; Frost, Jarvist M. ; Walsh, Aron

The Journal of chemical physics, 2020-01, Vol.152 (2), p.024703-024703 [Periódico revisado por pares]

United States: American Institute of Physics

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6
Generalized quantum master equations in and out of equilibrium: When can one win?
Generalized quantum master equations in and out of equilibrium: When can one win?
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Generalized quantum master equations in and out of equilibrium: When can one win?

Kelly, Aaron ; Montoya-Castillo, Andrés ; Wang, Lu ; Markland, Thomas E.

The Journal of chemical physics, 2016-05, Vol.144 (18), p.184105-184105 [Periódico revisado por pares]

United States: American Institute of Physics

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7
Irreversible thermodynamics of open chemical networks. I. Emergent cycles and broken conservation laws
Irreversible thermodynamics of open chemical networks. I. Emergent cycles and broken conservation laws
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Irreversible thermodynamics of open chemical networks. I. Emergent cycles and broken conservation laws

Polettini, Matteo ; Esposito, Massimiliano

The Journal of chemical physics, 2014-07, Vol.141 (2), p.024117-024117 [Periódico revisado por pares]

United States: American Institute of Physics

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8
On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixtures
On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixtures
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On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixtures

Espinosa, J. R. ; Young, J. M. ; Jiang, H. ; Gupta, D. ; Vega, C. ; Sanz, E. ; Debenedetti, P. G. ; Panagiotopoulos, A. Z.

The Journal of chemical physics, 2016-10, Vol.145 (15), p.154111-154111 [Periódico revisado por pares]

United States: American Institute of Physics

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9
Design principles for high–pressure force fields: Aqueous TMAO solutions from ambient to kilobar pressures
Design principles for high–pressure force fields: Aqueous TMAO solutions from ambient to kilobar pressures
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Design principles for high–pressure force fields: Aqueous TMAO solutions from ambient to kilobar pressures

Hölzl, Christoph ; Kibies, Patrick ; Imoto, Sho ; Frach, Roland ; Suladze, Saba ; Winter, Roland ; Marx, Dominik ; Horinek, Dominik ; Kast, Stefan M.

The Journal of chemical physics, 2016-04, Vol.144 (14), p.144104-144104 [Periódico revisado por pares]

United States: American Institute of Physics

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10
Comparison of different moment-closure approximations for stochastic chemical kinetics
Comparison of different moment-closure approximations for stochastic chemical kinetics
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Comparison of different moment-closure approximations for stochastic chemical kinetics

Schnoerr, David ; Sanguinetti, Guido ; Grima, Ramon

The Journal of chemical physics, 2015-11, Vol.143 (18), p.185101-185101 [Periódico revisado por pares]

United States: American Institute of Physics

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