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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
Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory
Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory
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Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory

Garniron, Yann ; Scemama, Anthony ; Loos, Pierre-François ; Caffarel, Michel

The Journal of chemical physics, 2017-07, Vol.147 (3), p.034101-034101 [Periódico revisado por pares]

United States: American Institute of Physics

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3
Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering
Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering
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Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering

Martinek, Tomas ; Duboué-Dijon, Elise ; Timr, Štěpán ; Mason, Philip E. ; Baxová, Katarina ; Fischer, Henry E. ; Schmidt, Burkhard ; Pluhařová, Eva ; Jungwirth, Pavel

The Journal of chemical physics, 2018-06, Vol.148 (22), p.222813-222813 [Periódico revisado por pares]

United States: American Institute of Physics

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4
Quantum and classical molecular dynamics for H atom scattering from graphene
Quantum and classical molecular dynamics for H atom scattering from graphene
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Quantum and classical molecular dynamics for H atom scattering from graphene

Shi, Lei ; Schröder, Markus ; Meyer, Hans-Dieter ; Peláez, Daniel ; Wodtke, Alec ; Golibrzuch, Kai ; Schönemann, Anna-Maria ; Kandratsenka, Alexander ; Gatti, Fabien

The Journal of chemical physics, 2023-11, Vol.159 (19) [Periódico revisado por pares]

American Institute of Physics

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5
Transcorrelated selected configuration interaction in a bi-orthonormal basis and a cheap three-body correlation factor
Transcorrelated selected configuration interaction in a bi-orthonormal basis and a cheap three-body correlation factor
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Transcorrelated selected configuration interaction in a bi-orthonormal basis and a cheap three-body correlation factor

Ammar, Abdallah ; Scemama, Anthony ; Giner, Emmanuel

The Journal of chemical physics, 2023-06, Vol.159 (11) [Periódico revisado por pares]

American Institute of Physics

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6
Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation
Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation
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Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation

List, Nanna Holmgaard ; Kauczor, Joanna ; Saue, Trond ; Jensen, Hans Jørgen Aagaard ; Norman, Patrick

The Journal of chemical physics, 2015-06, Vol.142 (24), p.244111-244111 [Periódico revisado por pares]

United States: American Institute of Physics

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7
Analytical high-dimensional operators in canonical polyadic finite basis representation (CP-FBR)
Analytical high-dimensional operators in canonical polyadic finite basis representation (CP-FBR)
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Analytical high-dimensional operators in canonical polyadic finite basis representation (CP-FBR)

Nadoveza, Nataša ; Panadés-Barrueta, Ramón ; Shi, Lei ; Gatti, Fabien ; Peláez, Daniel

The Journal of chemical physics, 2023-03, Vol.158 (11) [Periódico revisado por pares]

American Institute of Physics

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8
Formation and relaxation of K −2 and K −2 V double-core-hole states in n -butane
Formation and relaxation of K −2 and K −2 V double-core-hole states in n -butane
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Formation and relaxation of K −2 and K −2 V double-core-hole states in n -butane

Koulentianos, D. ; Carravetta, V. ; Couto, R. ; Andersson, J. ; Hult Roos, A. ; Squibb, R. ; Wallner, M. ; Eland, J. ; Simon, M. ; Ågren, H. ; Feifel, R.

The Journal of chemical physics, 2022-07, Vol.157 (4) [Periódico revisado por pares]

American Institute of Physics

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9
Scalable molecular dynamics on CPU and GPU architectures with NAMD
Scalable molecular dynamics on CPU and GPU architectures with NAMD
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Scalable molecular dynamics on CPU and GPU architectures with NAMD

Phillips, James C. ; Hardy, David J. ; Maia, Julio D. C. ; Stone, John E. ; Ribeiro, João V. ; Bernardi, Rafael C. ; Buch, Ronak ; Fiorin, Giacomo ; Hénin, Jérôme ; Jiang, Wei ; McGreevy, Ryan ; Melo, Marcelo C. R. ; Radak, Brian K. ; Skeel, Robert D. ; Singharoy, Abhishek ; Wang, Yi ; Roux, Benoît ; Aksimentiev, Aleksei ; Luthey-Schulten, Zaida ; Kalé, Laxmikant V. ; Schulten, Klaus ; Chipot, Christophe ; Tajkhorshid, Emad

The Journal of chemical physics, 2020-07, Vol.153 (4), p.044130-044130 [Periódico revisado por pares]

United States: American Institute of Physics

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10
The Molpro quantum chemistry package
The Molpro quantum chemistry package
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The Molpro quantum chemistry package

Werner, Hans-Joachim ; Knowles, Peter J. ; Manby, Frederick R. ; Black, Joshua A. ; Doll, Klaus ; Heßelmann, Andreas ; Kats, Daniel ; Köhn, Andreas ; Korona, Tatiana ; Kreplin, David A. ; Ma, Qianli ; Miller, Thomas F. ; Mitrushchenkov, Alexander ; Peterson, Kirk A. ; Polyak, Iakov ; Rauhut, Guntram ; Sibaev, Marat

The Journal of chemical physics, 2020-04, Vol.152 (14), p.144107-144107 [Periódico revisado por pares]

United States: American Institute of Physics

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