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Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules
Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules
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Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules

Nikiforov, Alexander ; Gamez, Jose A ; Thiel, Walter ; Huix-Rotllant, Miquel ; Filatov, Michael

The Journal of chemical physics, 2014-09, Vol.141 (12), p.124122-124122 [Periódico revisado por pares]

United States: American Institute of Physics

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Less is more: Sampling chemical space with active learning
Less is more: Sampling chemical space with active learning
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Less is more: Sampling chemical space with active learning

Smith, Justin S. ; Nebgen, Ben ; Lubbers, Nicholas ; Isayev, Olexandr ; Roitberg, Adrian E.

The Journal of chemical physics, 2018-06, Vol.148 (24), p.241733-241733 [Periódico revisado por pares]

United States: American Institute of Physics

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3
Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches
Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches
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Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches

Michelitsch, Georg S. ; Reuter, Karsten

The Journal of chemical physics, 2019-02, Vol.150 (7), p.074104-074104 [Periódico revisado por pares]

United States: American Institute of Physics

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4
Perspective: Fifty years of density-functional theory in chemical physics
Perspective: Fifty years of density-functional theory in chemical physics
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Perspective: Fifty years of density-functional theory in chemical physics

Becke, Axel D

The Journal of chemical physics, 2014-05, Vol.140 (18), p.18A301-18A301 [Periódico revisado por pares]

United States: American Institute of Physics

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5
Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry
Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry
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Grand canonical electronic density-functional theory: Algorithms and applications to electrochemistry

Sundararaman, Ravishankar ; Goddard, William A. ; Arias, Tomas A.

The Journal of chemical physics, 2017-03, Vol.146 (11), p.114104-114104 [Periódico revisado por pares]

United States: American Institute of Physics

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6
The ab-initio density matrix renormalization group in practice
The ab-initio density matrix renormalization group in practice
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The ab-initio density matrix renormalization group in practice

Olivares-Amaya, Roberto ; Hu, Weifeng ; Nakatani, Naoki ; Sharma, Sandeep ; Yang, Jun ; Chan, Garnet Kin-Lic

The Journal of chemical physics, 2015-01, Vol.142 (3), p.034102-034102 [Periódico revisado por pares]

United States: American Institute of Physics

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7
Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations
Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations
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Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations

Vogiatzis, Konstantinos D. ; Ma, Dongxia ; Olsen, Jeppe ; Gagliardi, Laura ; de Jong, Wibe A.

The Journal of chemical physics, 2017-11, Vol.147 (18), p.184111-184111 [Periódico revisado por pares]

United States: American Institute of Physics

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8
Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ωB97M(2) double hybrid density functional
Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ωB97M(2) double hybrid density functional
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Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ωB97M(2) double hybrid density functional

Mardirossian, Narbe ; Head-Gordon, Martin

The Journal of chemical physics, 2018-06, Vol.148 (24), p.241736-241736 [Periódico revisado por pares]

United States: American Institute of Physics

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9
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
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Consistent structures and interactions by density functional theory with small atomic orbital basis sets

Grimme, Stefan ; Brandenburg, Jan Gerit ; Bannwarth, Christoph ; Hansen, Andreas

The Journal of chemical physics, 2015-08, Vol.143 (5), p.054107-054107 [Periódico revisado por pares]

United States: American Institute of Physics

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10
Overhauser effects in insulating solids
Overhauser effects in insulating solids
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Overhauser effects in insulating solids

Can, T V ; Caporini, M A ; Mentink-Vigier, F ; Corzilius, B ; Walish, J J ; Rosay, M ; Maas, W E ; Baldus, M ; Vega, S ; Swager, T M ; Griffin, R G

The Journal of chemical physics, 2014-08, Vol.141 (6), p.064202-064202 [Periódico revisado por pares]

United States: American Institute of Physics

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