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Refinado por: Nome da Publicação: The Journal Of Chemical Physics remover
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MolSym: A Python package for handling symmetry in molecular quantum chemistry
MolSym: A Python package for handling symmetry in molecular quantum chemistry
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MolSym: A Python package for handling symmetry in molecular quantum chemistry

Goodlett, Stephen M. ; Kitzmiller, Nathaniel L. ; Turney, Justin M. ; Schaefer, Henry F.

The Journal of chemical physics, 2024-07, Vol.161 (2) [Periódico revisado por pares]

Melville: American Institute of Physics

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2
Solvent structure and dynamics over Brønsted acid MWW zeolite nanosheets
Solvent structure and dynamics over Brønsted acid MWW zeolite nanosheets
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Solvent structure and dynamics over Brønsted acid MWW zeolite nanosheets

Wilson, Woodrow N. ; Whittington, Justin ; Rai, Neeraj

The Journal of chemical physics, 2024-06, Vol.160 (22) [Periódico revisado por pares]

Melville: American Institute of Physics

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3
Probabilistic and maximum entropy modeling of chemical reaction systems: Characteristics and comparisons to mass action kinetic models
Probabilistic and maximum entropy modeling of chemical reaction systems: Characteristics and comparisons to mass action kinetic models
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Probabilistic and maximum entropy modeling of chemical reaction systems: Characteristics and comparisons to mass action kinetic models

Cannon, William R. ; Britton, Samuel ; Banwarth-Kuhn, Mikahl ; Alber, Mark

The Journal of chemical physics, 2024-06, Vol.160 (21) [Periódico revisado por pares]

Melville: American Institute of Physics

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4
A new “gold standard”: Perturbative triples corrections in unitary coupled cluster theory and prospects for quantum computing
A new “gold standard”: Perturbative triples corrections in unitary coupled cluster theory and prospects for quantum computing
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A new “gold standard”: Perturbative triples corrections in unitary coupled cluster theory and prospects for quantum computing

Windom, Zachary W. ; Claudino, Daniel ; Bartlett, Rodney J.

The Journal of chemical physics, 2024-06, Vol.160 (21) [Periódico revisado por pares]

Melville: American Institute of Physics

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5
Effects of carbon concentration on the local atomic structure of amorphous GST
Effects of carbon concentration on the local atomic structure of amorphous GST
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Effects of carbon concentration on the local atomic structure of amorphous GST

Appleton, Robert J. ; McClure, Zachary D. ; Adams, David P. ; Strachan, Alejandro

The Journal of chemical physics, 2024-05, Vol.160 (17) [Periódico revisado por pares]

United States: American Institute of Physics

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6
The bond energy of UN+: Guided ion beam studies of the reactions of U+ with N2 and NO
The bond energy of UN+: Guided ion beam studies of the reactions of U+ with N2 and NO
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The bond energy of UN+: Guided ion beam studies of the reactions of U+ with N2 and NO

Bubas, Amanda R. ; Kafle, Arjun ; Stevenson, Brandon C. ; Armentrout, P. B.

The Journal of chemical physics, 2024-04, Vol.160 (16) [Periódico revisado por pares]

United States: American Institute of Physics

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7
An experimental and computational view of the photoionization of diol–water clusters
An experimental and computational view of the photoionization of diol–water clusters
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An experimental and computational view of the photoionization of diol–water clusters

Wannenmacher, Anna ; Lu, Wenchao ; Amarasinghe, Chandika ; Cerasoli, Frank ; Donadio, Davide ; Ahmed, Musahid

The Journal of chemical physics, 2024-04, Vol.160 (14) [Periódico revisado por pares]

United States: American Institute of Physics

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8
Interpretation of autoencoder-learned collective variables using Morse–Smale complex and sublevelset persistent homology: An application on molecular trajectories
Interpretation of autoencoder-learned collective variables using Morse–Smale complex and sublevelset persistent homology: An application on molecular trajectories
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Interpretation of autoencoder-learned collective variables using Morse–Smale complex and sublevelset persistent homology: An application on molecular trajectories

Lee, Shao-Chun ; Z, Y

The Journal of chemical physics, 2024-04, Vol.160 (14) [Periódico revisado por pares]

United States: American Institute of Physics

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9
Toward transferable empirical valence bonds: Making classical force fields reactive
Toward transferable empirical valence bonds: Making classical force fields reactive
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Toward transferable empirical valence bonds: Making classical force fields reactive

Allen, Alice E. A. ; Csányi, Gábor

The Journal of chemical physics, 2024-03, Vol.160 (12) [Periódico revisado por pares]

United States: American Institute of Physics

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10
The rise and fall of stretched bond errors: Extending the analysis of Perdew–Zunger self-interaction corrections of reaction barrier heights beyond the LSDA
The rise and fall of stretched bond errors: Extending the analysis of Perdew–Zunger self-interaction corrections of reaction barrier heights beyond the LSDA
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The rise and fall of stretched bond errors: Extending the analysis of Perdew–Zunger self-interaction corrections of reaction barrier heights beyond the LSDA

Singh, Yashpal ; Peralta, Juan E. ; Jackson, Koblar A.

The Journal of chemical physics, 2024-03, Vol.160 (12) [Periódico revisado por pares]

United States: American Institute of Physics

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