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5 juny 2018 |
Communication: An approximation to Bader’s topological atom |
Salvador Sedano, Pedro
; Ramos-Cordoba, Eloy
|
|
agost 2013 |
Communication: An approximation to Bader’s topological atom |
Salvador Sedano, Pedro
; Ramos Cordoba, Eloy
|
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7 juliol 2023 |
Computational exploration and design of HHDH variants with novel synthetically useful functionalities |
Estévez-Gay, Miquel
|
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26 setembre 2022 |
A computational micromechanics investigation of longitudinal strength in unidirectional fibre reinforced composites |
Barzegar, Mostafa
|
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2 juny 2023 |
Computational strategies for understanding the molecular basis of biochemical and biocatalytic processes |
Calvó-Tusell, Carla
|
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12 febrer 2021 |
Computational studies of the conformational landscape of allosteric and enantioselective enzymes |
María Solano, Miguel Ángel
|
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Computation of nonlinear optical properties of molecules with large amplitude anharmonic motions. III. Arbitrary double-well potentials |
Reis, Heribert C.
; Luis Luis, Josep Maria
; Garcia Borràs, Marc
; Kirtman, Bernard
|
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14 gener 2014 |
Computation of nonlinear optical properties of molecules with large amplitude anharmonic motions. III. Arbitrary double-well potentials |
Reis, Heribert
; Luis Luis, Josep Maria
; Garcia Borràs, Marc
; Kirtman, Bernard
|
|
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2008 |
Conformations of poly{G}-poly{C} π stacks with high hole mobility |
Voityuk, Alexander A.
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Conformations of poly{G}-poly{C} π stacks with high hole mobility |
Voityuk, Alexander A.
|
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|
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A conical intersection model to explain aggregation induced emission in diphenyl dibenzofulvene |
Li, Quansong
; Blancafort San José, Lluís
|
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2013 |
A conical intersection model to explain aggregation induced emission in diphenyl dibenzofulvene |
Li, Quansong
; Blancafort San José, Lluís
|
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|
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Conical intersection optimization using composed steps inside the ONIOM(QM:MM) scheme: CASSCF:UFF implementation with microiterations |
Ruiz-Barragán, Sergi
; Morokuma, Keiji
; Blancafort San José, Lluís
|
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14 abril 2015 |
Conical intersection optimization using composed steps inside the ONIOM(QM:MM) scheme: CASSCF:UFF implementation with microiterations |
Ruiz-Barragán, Sergi
; Morokuma, Keiji
; Blancafort San José, Lluís
|
|
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2012 |
Control and femtosecond time-resolved imaging of torsion in a chiral molecule |
Hansen, Jonas L.
; Nielsen, Jens H.
; Madsen, Christian Bruun
; Lindhardt, Anders Thyboe
; Johansson, Mikael P.
; Skrydstrup, Troels
; Madsen, Lars Bojer
; Stapelfeldt, Henrik
|
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|
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Control and femtosecond time-resolved imaging of torsion in a chiral molecule |
Hansen, Jonas L.
; Nielsen, Jens H.
; Madsen, Christian Bruun
; Lindhardt, Anders Thyboe
; Johansson, Mikael P.
; Skrydstrup, Troels
; Madsen, Lars Bojer
; Stapelfeldt, Henrik
|
|
|
1991 |
Corrientes baroclínicas y secas internas en el lago de Banyoles |
Roget, Elena
; Casamitjana, Xavier
; Pararols, J.
|
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15 febrer 2020 |
Corrientes baroclínicas y secas internas en el lago de Banyoles |
Roget, Elena
; Casamitjana, Xavier
; Pararols, J.
|
|
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2003 |
Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4) |
Salvador Sedano, Pedro
; Szczȩśniak, Malgorzata M.
|
|
|
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Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4) |
Salvador Sedano, Pedro
; Szczȩśniak, Malgorzata M.
|
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|
|
Critical analysis and extension of the Hirshfeld atoms in molecules |
Bultinck, Patrick
; Van Alsenoy, Christian
; Ayers, Paul W.
; Carbó-Dorca, Ramon
|
|
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2007 |
Critical analysis and extension of the Hirshfeld atoms in molecules |
Bultinck, Patrick
; Alsenoy, Christian van
; Ayers, Paul W.
; Carbó-Dorca, Ramon
|
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1 juny 2018 |
Critical analysis and extension of the Hirshfeld atoms in molecules |
|
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5 juny 2018 |
Critical analysis and extension of the Hirshfeld atoms in molecules |
Bultinck, Patrick
; Alsenoy, Christian van
; Ayers, Paul W.
; Carbó-Dorca, Ramon
|
|
|
15 febrer 2020 |
Critical analysis and extension of the Hirshfeld atoms in molecules |
Bultinck, Patrick
; Alsenoy, Christian van
; Ayers, Paul W.
; Carbó-Dorca, Ramon
|
