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2017 |
Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations |
Blancafort San José, Lluís
; Voityuk, Alexander A.
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Distance dependence of triplet energy transfer in water and organic solvents: A QM/MD study |
Curutchet, Carles
; Voityuk, Alexander A.
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2012 |
Distance dependence of triplet energy transfer in water and organic solvents: A QM/MD study |
Curutchet, Carles
; Voityuk, Alexander A.
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juny 2015 |
La Doble vida de l’aconitasa : regulació dels nivells de ferro i del metabolisme |
Prat Ferrer, Cristina
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La Doble vida de l’aconitasa : regulació dels nivells de ferro i del metabolisme |
Prat Ferrer, Cristina
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2008 |
Electronic couplings and on-site energies for hole transfer in DNA: systematic quantum mechanical/molecular dynamic study |
Voityuk, Alexander A.
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Electronic couplings and on-site energies for hole transfer in DNA: systematic quantum mechanical/molecular dynamic study |
Voityuk, Alexander A.
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Electronic structure investigation and parametrization of biologically relevant iron-sulfur clusters |
Carvalho, Alexandra T P
; Swart, Marcel
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Electronic structure investigation and parametrization of biologically relevant iron-sulfur clusters |
Carvalho, Alexandra T.P.
; Swart, Marcel
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2010 |
Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene |
Zalésny, Robert
; Bulik, Ireneusz W.
; Bartkowiak, Wojciech
; Luis Luis, Josep Maria
; Avramopoulos, Aggelos
; Papadopoulos, Manthos G.
; Krawczyk, Przemyslaw
|
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Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene |
Zalésny, Robert
; Bulik, Ireneusz W.
; Bartkowiak, Wojciech
; Luis Luis, Josep Maria
; Avramopoulos, Aggelos
; Papadopoulos, Manthos G.
; Krawczyk, Przemyslaw
|
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Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene |
Zalésny, Robert
; Bulik, Ireneusz W.
; Bartkowiak, Wojciech
; Luis Luis, Josep Maria
; Avramopoulos, Aggelos
; Papadopoulos, Manthos G.
; Krawczyk, Przemyslaw
|
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1 juny 2018 |
Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene |
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5 juny 2018 |
Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene |
Zaleśny, Robert
; Bulik, Ireneusz W.
; Bartkowiak, Wojciech
; Luis Luis, Josep Maria
; Avramopoulos, Aggelos
; Papadopoulos, Manthos G.
; Krawczyk, Przemyslaw
|
|
|
15 febrer 2020 |
Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene |
Zaleśny, Robert
; Bulik, Ireneusz W.
; Bartkowiak, Wojciech
; Luis Luis, Josep Maria
; Avramopoulos, Aggelos
; Papadopoulos, Manthos G.
; Krawczyk, Przemyslaw
|
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13 març 2023 |
Elucidating the role of conformational dynamics of Aspergillus niger Monoamine oxidase towards enzymatic chiral amines synthesis |
Curado Carballada, Christian
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2004 |
Energy partitioning for "fuzzy" atoms |
Salvador Sedano, Pedro
; Mayer, István
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Energy partitioning for "fuzzy" atoms |
Salvador Sedano, Pedro
; Mayer, István
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2005 |
Estimates of electronic coupling for excess electron transfer in DNA |
Voityuk, Alexander A.
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Estimates of electronic coupling for excess electron transfer in DNA |
Voityuk, Alexander A.
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Estudi computacional de la selectivitat d’un enzim hidrolasa d’epòxids |
Casadevall Frano, Guillem
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juny 2017 |
Estudi computacional de la selectivitat d’un enzim hidrolasa d’epòxids |
Casadevall Franco, Guillem
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juny 2016 |
Estudi del procés d’unió entre la benzamidina i la tripsina mitjançant docking molecular i simulacions de dinàmica molecular |
Rustullet Farjas, Anna Maria
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Estudi del procés d’unió entre la benzamidina i la tripsina mitjançant docking molecular i simulacions de dinàmica molecular |
Rustullet Farjas, Anna Maria
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Evaluation of the nonlinear optical properties for an expanded porphyrin Hückel-Möbius aromaticity switch |
Torrent Sucarrat, Miquel
; Anglada, Josep M.
; Luis Luis, Josep Maria
|
