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Refinado por: Base de dados/Biblioteca: NORA - Norwegian Open Research Archives remover Nome da Publicação: The Journal Of Chemical Physics remover
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The DIRAC code for relativistic molecular calculations
The DIRAC code for relativistic molecular calculations
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The DIRAC code for relativistic molecular calculations

Saue, Trond ; Bast, Radovan ; Gomes, André Severo Pereira ; Jensen, Hans Jørgen Aa ; Visscher, Lucas ; Aucar, Ignacio Agustín ; Di Remigio, Roberto ; Dyall, Kenneth G. ; Eliav, Ephraim ; Fasshauer, Elke ; Fleig, Timo ; Halbert, Loïc ; Hedegård, Erik Donovan ; Helmich-Paris, Benjamin ; Iliaš, Miroslav ; Jacob, Christoph R. ; Knecht, Stefan ; Laerdahl, Jon K. ; Vidal, Marta L. ; Nayak, Malaya K. ; Olejniczak, Małgorzata ; Olsen, Jógvan Magnus Haugaard ; Pernpointner, Markus ; Senjean, Bruno ; Shee, Avijit ; Sunaga, Ayaki ; van Stralen, Joost N. P.

The Journal of chemical physics, 2020-05, Vol.152 (20), p.204104-204104 [Periódico revisado por pares]

Melville: American Institute of Physics

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2
Modern quantum chemistry with [Open]Molcas
Modern quantum chemistry with [Open]Molcas
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Modern quantum chemistry with [Open]Molcas

Aquilante, Francesco ; Autschbach, Jochen ; Baiardi, Alberto ; Battaglia, Stefano ; Borin, Veniamin A. ; Chibotaru, Liviu F. ; Conti, Irene ; De Vico, Luca ; Delcey, Mickaël ; Fdez. Galván, Ignacio ; Ferré, Nicolas ; Freitag, Leon ; Garavelli, Marco ; Gong, Xuejun ; Knecht, Stefan ; Larsson, Ernst D. ; Lindh, Roland ; Lundberg, Marcus ; Malmqvist, Per Åke ; Nenov, Artur ; Norell, Jesper ; Odelius, Michael ; Olivucci, Massimo ; Pedersen, Thomas B. ; Pedraza-González, Laura ; Phung, Quan M. ; Pierloot, Kristine ; Reiher, Markus ; Schapiro, Igor ; Segarra-Martí, Javier ; Segatta, Francesco ; Seijo, Luis ; Sen, Saumik ; Sergentu, Dumitru-Claudiu ; Stein, Christopher J. ; Ungur, Liviu ; Vacher, Morgane ; Valentini, Alessio ; Veryazov, Valera

The Journal of chemical physics, 2020-06, Vol.152 (21), p.214117-214117 [Periódico revisado por pares]

Melville: American Institute of Physics

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3
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

Olsen, Jógvan Magnus Haugaard ; Reine, Simen ; Vahtras, Olav ; Kjellgren, Erik ; Reinholdt, Peter ; Hjorth Dundas, Karen Oda ; Li, Xin ; Cukras, Janusz ; Ringholm, Magnus ; Hedegård, Erik D. ; Di Remigio, Roberto ; List, Nanna H. ; Faber, Rasmus ; Cabral Tenorio, Bruno Nunes ; Bast, Radovan ; Pedersen, Thomas Bondo ; Rinkevicius, Zilvinas ; Sauer, Stephan P. A. ; Mikkelsen, Kurt V. ; Kongsted, Jacob ; Coriani, Sonia ; Ruud, Kenneth ; Helgaker, Trygve ; Jensen, Hans Jørgen Aa ; Norman, Patrick

The Journal of chemical physics, 2020-06, Vol.152 (21), p.214115-214115 [Periódico revisado por pares]

Melville: American Institute of Physics

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4
DeePMD-kit v2: A software package for deep potential models
DeePMD-kit v2: A software package for deep potential models
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DeePMD-kit v2: A software package for deep potential models

Zeng, Jinzhe ; Zhang, Duo ; Lu, Denghui ; Mo, Pinghui ; Li, Zeyu ; Chen, Yixiao ; Rynik, Marián ; Huang, Li’ang ; Li, Ziyao ; Shi, Shaochen ; Wang, Yingze ; Ye, Haotian ; Tuo, Ping ; Yang, Jiabin ; Ding, Ye ; Li, Yifan ; Tisi, Davide ; Zeng, Qiyu ; Bao, Han ; Xia, Yu ; Huang, Jiameng ; Muraoka, Koki ; Wang, Yibo ; Chang, Junhan ; Yuan, Fengbo ; Bore, Sigbjørn Løland ; Cai, Chun ; Lin, Yinnian ; Wang, Bo ; Xu, Jiayan ; Zhu, Jia-Xin ; Luo, Chenxing ; Zhang, Yuzhi ; Goodall, Rhys E. A. ; Liang, Wenshuo ; Singh, Anurag Kumar ; Yao, Sikai ; Zhang, Jingchao ; Wentzcovitch, Renata ; Han, Jiequn ; Liu, Jie ; Jia, Weile ; York, Darrin M. ; E, Weinan ; Car, Roberto ; Zhang, Linfeng ; Wang, Han

The Journal of chemical physics, 2023-08, Vol.159 (5) [Periódico revisado por pares]

United States: American Institute of Physics

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5
Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple
Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple
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Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple

Knecht, Stefan ; Repisky, Michal ; Jensen, Hans Jørgen Aagaard ; Saue, Trond

The Journal of chemical physics, 2022-09, Vol.157 (11), p.114106-114106 [Periódico revisado por pares]

Melville: American Institute of Physics

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6
Simulating the charging of cylindrical electrolyte-filled pores with the modified Poisson–Nernst–Planck equations
Simulating the charging of cylindrical electrolyte-filled pores with the modified Poisson–Nernst–Planck equations
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Simulating the charging of cylindrical electrolyte-filled pores with the modified Poisson–Nernst–Planck equations

Yang, Jie ; Janssen, Mathijs ; Lian, Cheng ; van Roij, René

The Journal of chemical physics, 2022-06, Vol.156 (21), p.214105-214105 [Periódico revisado por pares]

United States: American Institute of Physics

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7
A theoretical and experimental benchmark study of core-excited states in nitrogen
A theoretical and experimental benchmark study of core-excited states in nitrogen
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A theoretical and experimental benchmark study of core-excited states in nitrogen

Myhre, Rolf H. ; Wolf, Thomas J. A. ; Cheng, Lan ; Nandi, Saikat ; Coriani, Sonia ; Gühr, Markus ; Koch, Henrik

The Journal of chemical physics, 2018-02, Vol.148 (6), p.064106-064106 [Periódico revisado por pares]

United States: American Institute of Physics

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8
Symplectic integration and physical interpretation of time-dependent coupled-cluster theory
Symplectic integration and physical interpretation of time-dependent coupled-cluster theory
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Symplectic integration and physical interpretation of time-dependent coupled-cluster theory

Pedersen, Thomas Bondo ; Kvaal, Simen

The Journal of chemical physics, 2019-04, Vol.150 (14), p.144106-144106 [Periódico revisado por pares]

United States: American Institute of Physics

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9
ReSpect: Relativistic spectroscopy DFT program package
ReSpect: Relativistic spectroscopy DFT program package
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ReSpect: Relativistic spectroscopy DFT program package

Repisky, Michal ; Komorovsky, Stanislav ; Kadek, Marius ; Konecny, Lukas ; Ekström, Ulf ; Malkin, Elena ; Kaupp, Martin ; Ruud, Kenneth ; Malkina, Olga L. ; Malkin, Vladimir G.

The Journal of chemical physics, 2020-05, Vol.152 (18), p.184101-184101 [Periódico revisado por pares]

United States: American Institute of Physics

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10
Exchange-only virial relation from the adiabatic connection
Exchange-only virial relation from the adiabatic connection
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Exchange-only virial relation from the adiabatic connection

Laestadius, Andre ; Csirik, Mihály A. ; Penz, Markus ; Tancogne-Dejean, Nicolas ; Ruggenthaler, Michael ; Rubio, Angel ; Helgaker, Trygve

The Journal of chemical physics, 2024-02, Vol.160 (8) [Periódico revisado por pares]

United States: American Institute of Physics

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