Browsing by Author Schapiro, Igor

Showing results 1 to 8 of 8
Issue DateTitleAuthor(s)Third Mission
2015Assessment of Approximate Coupled-Cluster and Algebraic-Diagrammatic-Construction Methods for Ground- and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore ModelTuna, Deniz; Lefrancois, Daniel; Wolański, Łukasz; Gozem, Samer; Schapiro, Igor; Andruniów, Tadeusz; Dreuw, Andreas; Olivucci, Massimo Not applicable
2015Directionality of Double-Bond Photoisomerization Dynamics Induced by a Single Stereogenic CenterMarchand, Gabriel; Eng, Julien; Schapiro, Igor; Valentini, Alessio; Frutos, Luis Manuel; Pieri, Elisa; Olivucci, Massimo ; Léonard, Jérémie; Gindensperger, EtienneNot applicable
2016Mechanism of excited state deactivation of indan-1-ylidene and fluoren-9-ylidene malononitrilesEstrada, Leandro A.; Francés Monerris, Antonio; Schapiro, Igor; Olivucci, Massimo ; Roca Sanjuán, DanielNot applicable
2020Modern quantum chemistry with [Open]MolcasAquilante, Francesco; Autschbach, Jochen; Baiardi, Alberto; Battaglia, Stefano; Borin, Veniamin A.; Chibotaru, Liviu F.; Conti, Irene; De Vico, Luca ; Delcey, Mickaël; Fdez. Galván, Ignacio; Ferré, Nicolas; Freitag, Leon; Garavelli, Marco; Gong, Xuejun; Knecht, Stefan; Larsson, Ernst D.; Lindh, Roland; Lundberg, Marcus; Malmqvist, Per Åke; Nenov, Artur; Norell, Jesper; Odelius, Michael; Olivucci, Massimo ; Pedersen, Thomas B.; Pedraza-González, Laura Milena; Phung, Quan M.; Pierloot, Kristine; Reiher, Markus; Schapiro, Igor; Segarra-Martí, Javier; Segatta, Francesco; Seijo, Luis; Sen, Saumik; Sergentu, Dumitru-Claudiu; Stein, Christopher J.; Ungur, Liviu; Vacher, Morgane; Valentini, Alessio; Veryazov, ValeraNot applicable
2016Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic tableAquilante, Francesco; Autschbach, Jochen; Carlson, Rebecca K; Chibotaru, Liviu F; Delcey, Mickaël G; De Vico, Luca ; Fdez Galván, Ignacio; Ferré, Nicolas; Frutos, Luis Manuel; Gagliardi, Laura; Garavelli, Marco; Giussani, Angelo; Hoyer, Chad E; Li Manni, Giovanni; Lischka, Hans; Ma, Dongxia; Malmqvist, Per Åke; Müller, Thomas; Nenov, Artur; Olivucci, Massimo ; Pedersen, Thomas Bondo; Peng, Daoling; Plasser, Felix; Pritchard, Ben; Reiher, Markus; Rivalta, Ivan; Schapiro, Igor; Segarra Martí, Javier; Stenrup, Michael; Truhlar, Donald G; Ungur, Liviu; Valentini, Alessio; Vancoillie, Steven; Veryazov, Valera; Vysotskiy, Victor P; Weingart, Oliver; Zapata, Felipe; Lindh, RolandNot applicable
2016Space and Time Evolution of the Electrostatic Potential during the Activation of a Visual PigmentMelaccio, Federico; Calimet, Nicolas; Schapiro, Igor; Valentini, Alessio; Cecchini, Marco; Olivucci, Massimo Not applicable
2015A surface hopping algorithm for nonadiabatic minimum energy path calculationsSchapiro, Igor; Roca Sanjuán, Daniel; Lindh, Roland; Olivucci, Massimo Not applicable
2017Theory and Simulation of the Ultrafast Double-Bond Isomerization of Biological ChromophoresGozem, Samer; Luk, Hoi Ling; Schapiro, Igor; Olivucci, Massimo Not applicable