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out url icon Recercat Exploring the reversal of enantioselectivity on a Zinc-dependent Alcohol Dehydrogenase Maria-Solano, Miguel A. ; Romero Rivera, Adrián ; Osuna Oliveras, Sílvia
out url icon Recercat 2018 June 1 Exploring the reversal of enantioselectivity on a Zinc-dependent Alcohol Dehydrogenase
out url icon Recercat 2018 June 5 Exploring the reversal of enantioselectivity on a Zinc-dependent Alcohol Dehydrogenase Maria-Solano, Miguel A. ; Romero Rivera, Adrián ; Osuna Oliveras, Sílvia
out url icon Recercat Extent of charge separation and exciton delocalization for electronically excited states in a triphenylamine-C60 donor–acceptor conjugate: a combined molecular dynamics and TD-DFT study Martínez, Juan Pablo ; Osuna Oliveras, Sílvia ; Solà i Puig, Miquel ; Voityuk, Alexander A.
doc icon DUGiDocs 2015 Extent of charge separation and exciton delocalization for electronically excited states in a triphenylamine-C60 donor–acceptor conjugate: a combined molecular dynamics and TD-DFT study Martínez López, Juan Pablo ; Osuna Oliveras, Sílvia ; Solà i Puig, Miquel ; Voityuk, Alexander A.
doc icon DUGiDocs 2001 Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Kirtman, Bernard
out url icon Recercat Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Kirtman, Bernard
doc icon DUGiDocs 2007 Fronts from complex two-dimensional dispersal kernels: theory and application to Reid’s paradox Fort, Joaquim
out url icon Recercat Fronts from complex two-dimensional dispersal kernels: theory and application to Reid’s paradox Fort, Joaquim
out url icon Recercat Fronts from complex two-dimensional dispersal kernels: theory and application to Reid’s paradox Fort, Joaquim
out url icon Recercat 2018 June 1 Fronts from complex two-dimensional dispersal kernels: theory and application to Reid’s paradox
out url icon Recercat 2018 June 5 Fronts from complex two-dimensional dispersal kernels: theory and application to Reid’s paradox Fort, Joaquim
doc icon DUGiDocs 2013 A full dimensionality approach to evaluate the nonlinear optical properties of molecules with large amplitude anharmonic tunneling motions Garcia Borràs, Marc ; Solà i Puig, Miquel ; Lauvergnat, David ; Reis, Heribert C. ; Luis Luis, Josep Maria ; Kirtman, Bernard
out url icon Recercat A full dimensionality approach to evaluate the nonlinear optical properties of molecules with large amplitude anharmonic tunneling motions Garcia Borràs, Marc ; Solà i Puig, Miquel ; Lauvergnat, David ; Reis, Heribert C. ; Luis Luis, Josep Maria ; Kirtman, Bernard
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
doc icon DUGiDocs 2011 July 1 Mechanism of action of cyclic antimicrobial peptides Díaz i Cirac, Anna
out url icon Recercat Mechanism of action of cyclic antimicrobial peptides Díaz i Cirac, Anna
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 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 2016 September Molecular Dynamics Simulations of experimentally-evolved halohydrin dehalogenase enzymes for the synthesis of Lipitor Estévez Gay, Miquel
out url icon Recercat 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
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