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FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials
FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials
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FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials

Plé, Thomas ; Adjoua, Olivier ; Lagardère, Louis ; Piquemal, Jean-Philip

The Journal of chemical physics, 2024-07, Vol.161 (4) [Periódico revisado por pares]

Melville: American Institute of Physics

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2
Stochastically accelerated perturbative triples correction in coupled cluster calculations
Stochastically accelerated perturbative triples correction in coupled cluster calculations
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Stochastically accelerated perturbative triples correction in coupled cluster calculations

Damour, Yann ; Gallo, Alejandro ; Scemama, Anthony

The Journal of chemical physics, 2024-07, Vol.161 (3) [Periódico revisado por pares]

Melville: American Institute of Physics

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3
Enumerating low-frequency nonphononic vibrations in computer glasses
Enumerating low-frequency nonphononic vibrations in computer glasses
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Enumerating low-frequency nonphononic vibrations in computer glasses

Lerner, Edan ; Moriel, Avraham ; Bouchbinder, Eran

The Journal of chemical physics, 2024-07, Vol.161 (1) [Periódico revisado por pares]

Melville: American Institute of Physics

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4
Unveiling unconventional CH4–Xe compounds and their thermodynamic properties at extreme conditions
Unveiling unconventional CH4–Xe compounds and their thermodynamic properties at extreme conditions
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Unveiling unconventional CH4–Xe compounds and their thermodynamic properties at extreme conditions

Zhang, Pan ; Ding, Yuelong ; Cui, Wenwen ; Hao, Jian ; Shi, Jingming ; Li, Yinwei

The Journal of chemical physics, 2024-07, Vol.161 (1) [Periódico revisado por pares]

Melville: American Institute of Physics

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5
Distinguishing homolytic vs heterolytic bond dissociation of phenylsulfonium cations with localized active space methods
Distinguishing homolytic vs heterolytic bond dissociation of phenylsulfonium cations with localized active space methods
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Distinguishing homolytic vs heterolytic bond dissociation of phenylsulfonium cations with localized active space methods

Wang, Qiaohong ; Agarawal, Valay ; Hermes, Matthew R. ; Motta, Mario ; Rice, Julia E. ; Jones, Gavin O. ; Gagliardi, Laura

The Journal of chemical physics, 2024-07, Vol.161 (1) [Periódico revisado por pares]

Melville: American Institute of Physics

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6
Accurate structures and rotational constants of bicyclic monoterpenes at DFT cost by means of the bond-corrected Pisa composite scheme (BPCS)
Accurate structures and rotational constants of bicyclic monoterpenes at DFT cost by means of the bond-corrected Pisa composite scheme (BPCS)
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Accurate structures and rotational constants of bicyclic monoterpenes at DFT cost by means of the bond-corrected Pisa composite scheme (BPCS)

Uribe, Lina ; Lazzari, Federico ; Di Grande, Silvia ; Crisci, Luigi ; Mendolicchio, Marco ; Barone, Vincenzo

The Journal of chemical physics, 2024-07, Vol.161 (1) [Periódico revisado por pares]

Melville: American Institute of Physics

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7
Elucidating the transport of water and ions in the nanochannel of covalent organic frameworks by molecular dynamics
Elucidating the transport of water and ions in the nanochannel of covalent organic frameworks by molecular dynamics
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Elucidating the transport of water and ions in the nanochannel of covalent organic frameworks by molecular dynamics

Xie, Yahui ; Huang, Chuan-Qi ; Zhou, Ke ; Liu, Yilun

The Journal of chemical physics, 2024-07, Vol.161 (1) [Periódico revisado por pares]

Melville: American Institute of Physics

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8
Influence of cholesterol on hydrogen-bond dynamics of water molecules in lipid-bilayer systems at varying temperatures
Influence of cholesterol on hydrogen-bond dynamics of water molecules in lipid-bilayer systems at varying temperatures
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Influence of cholesterol on hydrogen-bond dynamics of water molecules in lipid-bilayer systems at varying temperatures

Shikata, Kokoro ; Kasahara, Kento ; Watanabe, Nozomi Morishita ; Umakoshi, Hiroshi ; Kim, Kang ; Matubayasi, Nobuyuki

The Journal of chemical physics, 2024-07, Vol.161 (1) [Periódico revisado por pares]

Melville: American Institute of Physics

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9
A dynamically equivalent atomistic electrochemical paradigm for the larger-scale experiments
A dynamically equivalent atomistic electrochemical paradigm for the larger-scale experiments
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A dynamically equivalent atomistic electrochemical paradigm for the larger-scale experiments

Aryanfar, Asghar ; Dhara, Trina ; DasGupta, Sunando ; Goddard, William A.

The Journal of chemical physics, 2024-07, Vol.161 (1) [Periódico revisado por pares]

Melville: American Institute of Physics

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10
XMS-CASPT2//XMS-CASPT2 and XMS-CASPT2//CASSCF at comparison: The impact of dynamic correlation in the excited state optimization of nitronaphthalene
XMS-CASPT2//XMS-CASPT2 and XMS-CASPT2//CASSCF at comparison: The impact of dynamic correlation in the excited state optimization of nitronaphthalene
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XMS-CASPT2//XMS-CASPT2 and XMS-CASPT2//CASSCF at comparison: The impact of dynamic correlation in the excited state optimization of nitronaphthalene

Giussani, Angelo ; Segarra-Martí, Javier

The Journal of chemical physics, 2024-07, Vol.161 (1) [Periódico revisado por pares]

Melville: American Institute of Physics

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