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29 juny 2004 |
Molecular quantum similarity in QSAR: applications in computer-aided molecular design |
Gallegos Saliner, Ana
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Molecular quantum similarity in QSAR: applications in computer-aided molecular design |
Gallegos Saliner, Ana
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Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate |
Li, Quansong
; Giussani, Angelo
; Segarra-Martí, Javier
; Nenov, Artur
; Rivalta, Ivan
; Voityuk, Alexander A.
; Mukamel, Shaul
; Roca-Sanjuán, Daniel
; Garavelli, Marco
; Blancafort San José, Lluís
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Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate |
Li, Quansong
; Giussani, Angelo
; Segarra-Martí, Javier
; Nenov, Artur
; Rivalta, Ivan
; Voityuk, Alexander A.
; Mukamel, Shaul
; Roca-Sanjuán, Daniel
; Garavelli, Marco
; Blancafort San José, Lluís
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1 juny 2018 |
Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate |
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5 juny 2018 |
Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate |
Li, Quansong
; Giussani, Angelo
; Segarra-Martí, Javier
; Nenov, Artur
; Rivalta, Ivan
; Voityuk, Alexander A.
; Mukamel, Shaul
; Roca-Sanjuán, Daniel
; Garavelli, Marco
; Blancafort San José, Lluís
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23 maig 2016 |
Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate |
Li, Quansong
; Giussani, Angelo
; Segarra Martí, Javier
; Nenov, Artur
; Rivalta, Ivan
; Voityuk, Alexander A.
; Mukamel, Shaul
; Roca Sanjuán, Daniel
; Garavelli, Marco
; Blancafort San José, Lluís
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7 juliol 2010 |
New advances in NOF theory: paving the way towards chemical accuracy |
Piris, Mario
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New approximation to the third-order density : application to the calculation of correlated multicenter indices |
Feixas Geronès, Ferran
; Solà i Puig, Miquel
; Barroso, Juan Manuel
; Ugalde, Jesus M.
; Matito i Gras, Eduard
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New approximation to the third-order density: application to the calculation of correlated multicenter indices |
Feixas Geronès, Ferran
; Solà i Puig, Miquel
; Barroso, Juan Manuel
; Ugalde, Jesus M.
; Matito i Gras, Eduard
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2014 |
New approximation to the third-order density: application to the calculation of correlated multicenter indices |
Feixas Geronès, Ferran
; Solà i Puig, Miquel
; Barroso, Juan Manuel
; Ugalde, Jesús M.
; Matito i Gras, Eduard
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15 febrer 2020 |
Nine Question on Energy Decomposition Analysis |
Andrés, Juan
; Ayers, Paul W.
; Boto, Roberto A.
; Carbó-Dorca, Ramon
; Chermette, Henry
; Cioslowski, Jerzy
; Contreras-García, Julia
; Cooper, David L.
; Frenking, Gernot
; Gatti, Carlo
; Heidar-Zadeh, Farnaz
; Joubert, Laurent
; Martin Pendas, Ángel
; Matito i Gras, Eduard
; Mayer, István
; Misquitta, Alston J.
; Mo, Yirong
; Pilmé, Julien
; Popelier, Paul L.A.
; Rahm, Martin
; Ramos Cordoba, Eloy.
; Salvador Sedano, Pedro
; Schwarz, W.H. Eugen
; Shahbazian, Shant
; Silvi, Bernard
; Solà i Puig, Miquel
; Szalewicz, Krzysztof
; Tognetti, Vincent
; Weinhold, Frank
; Zins, Émilie-Laure
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6 juliol 2010 |
A Nonempirical density functional for covalent and noncovalent chemistry |
Becke, Axel
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8 juliol 2010 |
Numerical integration along the adiabatic connection |
Savin, Andreas
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7 juliol 2010 |
Obtaining stable solutions of optimized offective potential method in basis set representation |
Filatov, Michael
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On the performance of the Kohn-Sham orbital approach in the calculation of electron transfer parameters. the three state model |
Butchosa Robles, Cristina
; Simon i Rabasseda, Sílvia
; Blancafort San José, Lluís
; Voityuk, Alexander A.
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2014 |
On the performance of the Kohn-Sham orbital approach in the calculation of electron transfer parameters. the three state model |
Butchosa Robles, Cristina
; Simon i Rabasseda, Sílvia
; Blancafort San José, Lluís
; Voityuk, Alexander A.
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8 juliol 2010 |
On variational principles in density and density matrix functional theories |
Levy, Mel
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5 juliol 2010 |
Opening |
Blancafort San José, Lluís
; Calbó Angrill, Josep
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1995 |
Operator expansion: definition and molecular integral applications |
Carbó-Dorca, Ramon
; Besalú i Llorà, Emili
; Lobato, Miquel
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Operator expansion: definition and molecular integral applications |
Carbó-Dorca, Ramon
; Besalú i Llorà, Emili
; Lobato, Miquel
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setembre 2016 |
Optimization of Conical Intersections in Biological Systems with the ONIOM Scheme: Projected Gradient Implementation in the Microiteration Process |
Escayola Gordils, Sílvia
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Optimization of Conical Intersections in Biological Systems with the ONIOM Scheme: Projected Gradient Implementation in the Microiteration Process |
Escayola Gordils, Sílvia
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2012 |
Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C–C and O–O Homolytic Bond Cleavage in Selected Molecule |
Lopez, Xabier
; Ruipérez, Fernando
; Piris, Mario
; Matxain, Jon M.
; Matito i Gras, Eduard
; Ugalde, Jesús M.
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Photochemistry and Photophysics at Extended Seams of Conical Intersection |
Blancafort San José, Lluís
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