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FormatDateTitleAuthor
FormatDateTitleAuthor
doc icon DUGiDocs 2004 June 29 Molecular quantum similarity in QSAR: applications in computer-aided molecular design Gallegos Saliner, Ana
out url icon Recercat Molecular quantum similarity in QSAR: applications in computer-aided molecular design Gallegos Saliner, Ana
doc icon DUGiDocs 2016 May 23 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-Sanjuån, Daniel ; Garavelli, Marco ; Blancafort San José, Lluís
out url icon Recercat 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-Sanjuån, Daniel ; Garavelli, Marco ; Blancafort San José, Lluís
out url icon Recercat 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-Sanjuån, Daniel ; Garavelli, Marco ; Blancafort San José, Lluís
out url icon Recercat 2018 June 1 Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate
out url icon Recercat 2018 June 5 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-Sanjuån, Daniel ; Garavelli, Marco ; Blancafort San José, Lluís
media icon DUGiMedia 2010 July 7 New advances in NOF theory: paving the way towards chemical accuracy Piris, Mario
out url icon Recercat New approximation to the third-order density : application to the calculation of correlated multicenter indices Feixas GeronĂšs, Ferran ; SolĂ  i Puig, Miquel ; Barroso, Juan Manuel ; Ugalde, Jesus M. ; Matito i Gras, Eduard
doc icon DUGiDocs 2014 New approximation to the third-order density: application to the calculation of correlated multicenter indices Feixas GeronĂšs, Ferran ; SolĂ  i Puig, Miquel ; Barroso, Juan Manuel ; Ugalde, Jesus M. ; Matito i Gras, Eduard
out url icon Recercat New approximation to the third-order density: application to the calculation of correlated multicenter indices Feixas GeronĂšs, Ferran ; SolĂ  i Puig, Miquel ; Barroso, Juan Manuel ; Ugalde, Jesus M. ; Matito i Gras, Eduard
out url icon Recercat 2020 February 15 Nine Question on Energy Decomposition Analysis AndrĂ©s, Juan ; Ayers, Paul W. ; Boto, Roberto A. ; CarbĂł-Dorca, Ramon ; Chermette, Henry ; Cioslowski, Jerzy ; Contreras-GarcĂ­a, Julia ; Cooper, David L. ; Frenking, Gernot ; Gatti, Carlo ; Heidar-Zadeh, Farnaz ; Joubert, Laurent ; Martin Pendas, Ángel ; Matito i Gras, Eduard ; Mayer, IstvĂĄn ; Misquitta, Alston J. ; Mo, Yirong ; PilmĂ©, Julien ; Popelier, Paul L.A. ; Rahm, Martin ; Ramos Cordoba, Eloy. ; Salvador Sedano, Pedro ; Schwarz, W.H. Eugen ; Shahbazian, Shant ; Silvi, Bernard ; SolĂ  i Puig, Miquel ; Szalewicz, Krzysztof ; Tognetti, Vincent ; Weinhold, Frank ; Zins, Émilie-Laure
media icon DUGiMedia 2010 July 6 A Nonempirical density functional for covalent and noncovalent chemistry Becke, Axel
media icon DUGiMedia 2010 July 8 Numerical integration along the adiabatic connection Savin, Andreas
media icon DUGiMedia 2010 July 7 Obtaining stable solutions of optimized offective potential method in basis set representation Filatov, Michael
doc icon DUGiDocs 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.
out url icon Recercat 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.
media icon DUGiMedia 2010 July 8 On variational principles in density and density matrix functional theories Levy, Mel
media icon DUGiMedia 2010 July 5 Opening Blancafort San José, Lluís ; Calbó Angrill, Josep
doc icon DUGiDocs 1995 Operator expansion: definition and molecular integral applications CarbĂł-Dorca, Ramon ; BesalĂș i LlorĂ , Emili ; Lobato, Miquel
out url icon Recercat Operator expansion: definition and molecular integral applications CarbĂł-Dorca, Ramon ; BesalĂș i LlorĂ , Emili ; Lobato, Miquel
doc icon DUGiDocs 2016 September Optimization of Conical Intersections in Biological Systems with the ONIOM Scheme: Projected Gradient Implementation in the Microiteration Process Escayola Gordils, SĂ­lvia
out url icon Recercat Optimization of Conical Intersections in Biological Systems with the ONIOM Scheme: Projected Gradient Implementation in the Microiteration Process Escayola Gordils, SĂ­lvia
doc icon DUGiDocs 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 ; RuipĂ©rez, Fernando ; Piris, Mario ; Matxain, Jon M. ; Matito i Gras, Eduard ; Ugalde, Jesus M.
doc icon DUGiDocs 2014 Photochemistry and Photophysics at Extended Seams of Conical Intersection Blancafort San José, Lluís
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