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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
Perspective: Coulomb fluids--weak coupling, strong coupling, in between and beyond
Perspective: Coulomb fluids--weak coupling, strong coupling, in between and beyond
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Perspective: Coulomb fluids--weak coupling, strong coupling, in between and beyond

Naji, Ali ; Kanduc, Matej ; Forsman, Jan ; Podgornik, Rudolf

The Journal of chemical physics, 2013-10, Vol.139 (15), p.150901-150901 [Periódico revisado por pares]

United States

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4
Electronic ground state of Ni 2
Electronic ground state of Ni 2
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Electronic ground state of Ni 2

Zamudio-Bayer, V. ; Lindblad, R. ; Bülow, C. ; Leistner, G. ; Terasaki, A. ; v. Issendorff, B. ; Lau, J. T.

The Journal of chemical physics, 2016-11, Vol.145 (19), p.194302 [Periódico revisado por pares]

United States

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5
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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6
Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods
Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods
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Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods

Vysotskiy, Victor P. ; Torbjörnsson, Magne ; Jiang, Hao ; Larsson, Ernst D. ; Cao, Lili ; Ryde, Ulf ; Zhai, Huanchen ; Lee, Seunghoon ; Chan, Garnet Kin-Lic

The Journal of chemical physics, 2023-07, Vol.159 (4) [Periódico revisado por pares]

United States: American Institute of Physics

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7
Spectral identification of fullerene C82 isomers
Spectral identification of fullerene C82 isomers
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Spectral identification of fullerene C82 isomers

Gao, Bin ; Liu, Lei ; Wang, Chunru ; Wu, Ziyu ; Luo, Yi

The Journal of chemical physics, 2007-10, Vol.127 (16), p.164314-164314 [Periódico revisado por pares]

United States

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8
Short- and long-time diffusion and dynamic scaling in suspensions of charged colloidal particles
Short- and long-time diffusion and dynamic scaling in suspensions of charged colloidal particles
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Short- and long-time diffusion and dynamic scaling in suspensions of charged colloidal particles

Banchio, Adolfo J. ; Heinen, Marco ; Holmqvist, Peter ; Nägele, Gerhard

The Journal of chemical physics, 2018-04, Vol.148 (13), p.134902-134902 [Periódico revisado por pares]

United States

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9
An embedded cluster CASPT2 study of the Ce:YVO4 spectrum
An embedded cluster CASPT2 study of the Ce:YVO4 spectrum
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An embedded cluster CASPT2 study of the Ce:YVO4 spectrum

Larsson, Ernst D. ; Veryazov, Valera

The Journal of chemical physics, 2023-09, Vol.159 (11) [Periódico revisado por pares]

Melville: American Institute of Physics

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10
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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