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doc icon DUGiDocs 2006 Linear response functions for a vibrational configuration interaction state Christiansen, Ove ; Kongsted, Jacob ; Paterson, Martin J. ; Luis Luis, Josep Maria
out url icon Recercat Linear response functions for a vibrational configuration interaction state Christiansen, Ove ; Kongsted, Jacob ; Paterson, Martin J. ; Luis Luis, Josep Maria
out url icon Recercat Mechanism of action of cyclic antimicrobial peptides Díaz i Cirac, Anna
doc icon DUGiDocs 1 juliol 2011 Mechanism of action of cyclic antimicrobial peptides Díaz i Cirac, Anna
out url icon Recercat Molecular dynamics explorations of active site structure in designed and evolved enzymes Osuna Oliveras, Sílvia ; Jiménez-Osés, Gonzalo ; Noey, Elizabeth L. ; Houk, Kendall N.
doc icon DUGiDocs 2015 Molecular dynamics explorations of active site structure in designed and evolved enzymes Osuna Oliveras, Sílvia ; Jiménez-Osés, Gonzalo ; Noey, Elizabeth L. ; Houk, Kendall N.
out url icon Recercat Molecular Dynamics Simulations of experimentally-evolved halohydrin dehalogenase enzymes for the synthesis of Lipitor Estévez Gay, Miquel
doc icon DUGiDocs setembre 2016 Molecular Dynamics Simulations of experimentally-evolved halohydrin dehalogenase enzymes for the synthesis of Lipitor Estévez Gay, Miquel
doc icon DUGiDocs 1998 Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions: Application to HF, CH4, CF4, and SF6 Luis Luis, Josep Maria ; Martí, Josep ; Duran i Portas, Miquel ; Andrés, José Luís ; Kirtman, Bernard
out url icon Recercat Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions: Application to HF, CH4, CF4, and SF6 Luis Luis, Josep Maria ; Martí, Josep ; Duran i Portas, Miquel ; Andrés, José Luís ; Kirtman, Bernard
out url icon Recercat On the physical origins of interaction-induced vibrational (hyper)polarizabilities Zaleśny, Robert ; Garcia Borràs, Marc ; Góra, Robert W. ; Medved, Miroslav ; Luis Luis, Josep Maria
out url icon Recercat On the physical origins of interaction-induced vibrational (hyper)polarizabilities Zaleśny, Robert ; Garcia Borràs, Marc ; Góra, Robert W. ; Medved, Miroslav ; Luis Luis, Josep Maria
out url icon Recercat 1 juny 2018 On the physical origins of interaction-induced vibrational (hyper)polarizabilities
out url icon Recercat 5 juny 2018 On the physical origins of interaction-induced vibrational (hyper)polarizabilities Zaleśny, Robert ; Garcia Borràs, Marc ; Góra, Robert W. ; Medved, Miroslav ; Luis Luis, Josep Maria
out url icon Recercat 15 febrer 2020 On the physical origins of interaction-induced vibrational (hyper)polarizabilities Zaleśny, Robert ; Garcia Borràs, Marc ; Góra, Robert W. ; Medved, Miroslav ; Luis Luis, Josep Maria
doc icon DUGiDocs 19 juliol 2016 On the physical origins of interaction-induced vibrational (hyper)polarizabilities Zaleśny, Robert ; Garcia Borràs, Marc ; Góra, Robert W. ; Medved, Miroslav ; Luis Luis, Josep Maria
doc icon DUGiDocs setembre 2016 Optimization of Conical Intersections in Biological Systems with the ONIOM Scheme: Projected Gradient Implementation in the Microiteration Process Escayola Gordils, Sílvia
out url icon Recercat Optimization of Conical Intersections in Biological Systems with the ONIOM Scheme: Projected Gradient Implementation in the Microiteration Process Escayola Gordils, Sílvia
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, Jesús M.
out url icon Recercat Photoinduced charge separation in the carbon nano-onion C60@C240 Voityuk, Alexander A. ; Solà i Puig, Miquel
out url icon Recercat Photoinduced charge separation in the carbon nano-onion C60@C240 Voityuk, Alexander A. ; Solà i Puig, Miquel
out url icon Recercat 1 juny 2018 Photoinduced charge separation in the carbon nano-onion C60@C240
out url icon Recercat 5 juny 2018 Photoinduced charge separation in the carbon nano-onion C60@C240 Voityuk, Alexander A. ; Solà i Puig, Miquel
doc icon DUGiDocs 6 juliol 2016 Photoinduced charge separation in the carbon nano-onion C60@C240 Voityuk, Alexander A. ; Solà i Puig, Miquel
out url icon Recercat Photophysics of fulvene under the non-resonant stark effect: shaping the conical intersection seam Ruiz-Barragán, Sergi ; Blancafort San José, Lluís
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