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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-Sanjuán, 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-Sanjuán, 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-Sanjuán, 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-Sanjuán, 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 Geronès, Ferran ; Solà 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 Geronès, Ferran ; Solà 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 Geronès, Ferran ; Solà i Puig, Miquel ; Barroso, Juan Manuel ; Ugalde, Jesus M. ; Matito i Gras, Eduard
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 ; BesalĂş i LlorĂ , Emili ; Lobato, Miquel
out url icon Recercat Operator expansion: definition and molecular integral applications CarbĂł-Dorca, Ramon ; BesalĂş 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 ; Ruipérez, 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
out url icon Recercat Photochemistry and Photophysics at Extended Seams of Conical Intersection Blancafort San José, Lluís
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