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Multiconfigurational short-range density-functional theory for open-shell systems
Multiconfigurational short-range density-functional theory for open-shell systems
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Multiconfigurational short-range density-functional theory for open-shell systems

Hedegård, Erik Donovan ; Toulouse, Julien ; Jensen, Hans Jørgen Aagaard

The Journal of chemical physics, 2018-06, Vol.148 (21), p.214103-214103 [Periódico revisado por pares]

United States: American Institute of Physics

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Carbon-13 NOESY and equivalent protons: Methyl iodide dynamics
Carbon-13 NOESY and equivalent protons: Methyl iodide dynamics
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Carbon-13 NOESY and equivalent protons: Methyl iodide dynamics

Kotsyubynskyy, Dmytro ; Kowalewski, Jozef ; Tallavaara, Pekka ; Telkki, Ville-Veikko ; Jokisaari, Jukka ; Polyakov, Evgeny

Journal of magnetic resonance (1997), 2010-06, Vol.204 (2), p.239-247 [Periódico revisado por pares]

United States: Elsevier Inc

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3
Variational energy functionals of the Green function tested on molecules
Variational energy functionals of the Green function tested on molecules
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Variational energy functionals of the Green function tested on molecules

Dahlen, Nils Erik ; Van Leeuwen, Robert ; Von Barth, Ulf

International journal of quantum chemistry, 2005, Vol.101 (5), p.512-519 [Periódico revisado por pares]

Hoboken: Wiley Subscription Services, Inc., A Wiley Company

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4
Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory
Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory
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Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory

Vancoillie, Steven ; Malmqvist, Per Åke ; Veryazov, Valera

Journal of chemical theory and computation, 2016-04, Vol.12 (4), p.1647-1655 [Periódico revisado por pares]

United States: American Chemical Society

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5
Using fluorescence detected two-dimensional spectroscopy to investigate initial exciton delocalization between coupled chromophores
Using fluorescence detected two-dimensional spectroscopy to investigate initial exciton delocalization between coupled chromophores
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Using fluorescence detected two-dimensional spectroscopy to investigate initial exciton delocalization between coupled chromophores

Schröter, Marco ; Pullerits, Tõnu ; Kühn, Oliver

The Journal of chemical physics, 2018-09, Vol.149 (11), p.114107-114107 [Periódico revisado por pares]

United States: American Institute of Physics

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6
Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory
Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory
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Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory

Geng Dong ; Ryde, Ulf ; Aa Jensen, Hans Jørgen ; Hedegård, Erik D

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (2), p.794-801 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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7
Study of the possibilities with combinations of circularly and linearly polarized light for attosecond delay investigations
Study of the possibilities with combinations of circularly and linearly polarized light for attosecond delay investigations
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Study of the possibilities with combinations of circularly and linearly polarized light for attosecond delay investigations

Sörngård, J ; Dahlström, J M ; Lindroth, E

Journal of physics. B, Atomic, molecular, and optical physics, 2020-07, Vol.53 (13), p.134003 [Periódico revisado por pares]

IOP Publishing

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8
Influence of the choice of projection manifolds in the CASPT2 implementation
Influence of the choice of projection manifolds in the CASPT2 implementation
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Influence of the choice of projection manifolds in the CASPT2 implementation

Yanai, Takeshi ; Kurashige, Yuki ; Saitow, Masaaki ; Chalupský, Jakub ; Lindh, Roland ; Malmqvist, Per-Åke

Molecular physics, 2017-09, Vol.115 (17-18), p.2077-2085 [Periódico revisado por pares]

Abingdon: Taylor & Francis

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Spectroscopic identification of ethanol-water conformers by large-amplitude hydrogen bond librational modes
Spectroscopic identification of ethanol-water conformers by large-amplitude hydrogen bond librational modes
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Spectroscopic identification of ethanol-water conformers by large-amplitude hydrogen bond librational modes

Andersen, J ; Heimdal, J ; Wugt Larsen, R

The Journal of chemical physics, 2015-12, Vol.143 (22), p.224315-224315 [Periódico revisado por pares]

United States: American Institute of Physics

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10
Systematic truncation of the virtual space in multiconfigurational perturbation theory
Systematic truncation of the virtual space in multiconfigurational perturbation theory
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Systematic truncation of the virtual space in multiconfigurational perturbation theory

Aquilante, Francesco ; Todorova, Tanya Kumanova ; Gagliardi, Laura ; Pedersen, Thomas Bondo ; Roos, Björn Olof

The Journal of chemical physics, 2009-07, Vol.131 (3), p.034113-034113-7 [Periódico revisado por pares]

United States: American Institute of Physics

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