Chemi- and Bioluminescence of Cyclic Peroxides
Vacher, Morgane, Fdez. Galván, Ignacio, Ding, Bo-Wen, Schramm, Stefan, Berraud-Pache, Romain, Naumov, Panče, Ferré, Nicolas, Liu, Ya-Jun, Navizet, Isabelle, Roca-Sanjuán, Daniel, Baader, Wilhelm J, Lindh, Roland
Published in Chemical reviews (08.08.2018)
Published in Chemical reviews (08.08.2018)
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Journal Article
Modern quantum chemistry with [Open]Molcas
Aquilante, 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, 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, Valera
Published in The Journal of chemical physics (07.06.2020)
Published in The Journal of chemical physics (07.06.2020)
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Journal Article
Regularized CASPT2: an Intruder-State-Free Approach
Battaglia, Stefano, Fransén, Lina, Fdez. Galván, Ignacio, Lindh, Roland
Published in Journal of chemical theory and computation (09.08.2022)
Published in Journal of chemical theory and computation (09.08.2022)
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Journal Article
Smooth Things Come in Threes: A Diabatic Surrogate Model for Conical Intersection Optimization
Fdez. Galván, Ignacio, Lindh, Roland
Published in Journal of chemical theory and computation (13.06.2023)
Published in Journal of chemical theory and computation (13.06.2023)
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Journal Article
How machine learning can assist the interpretation of ab initio molecular dynamics simulations and conceptual understanding of chemistry
Häse, Florian, Fdez Galván, Ignacio, Aspuru-Guzik, Alán, Lindh, Roland, Vacher, Morgane
Published in Chemical science (Cambridge) (28.02.2019)
Published in Chemical science (Cambridge) (28.02.2019)
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Journal Article
A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures
Sethio, Daniel, Azzopardi, Emily, Fdez. Galván, Ignacio, Lindh, Roland
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.03.2024)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.03.2024)
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Journal Article
OpenMolcas: From Source Code to Insight
Fdez. Galván, Ignacio, Vacher, Morgane, Alavi, Ali, Angeli, Celestino, Aquilante, Francesco, Autschbach, Jochen, Bao, Jie J, Bokarev, Sergey I, Bogdanov, Nikolay A, Carlson, Rebecca K, Chibotaru, Liviu F, Creutzberg, Joel, Dattani, Nike, Delcey, Mickaël G, Dong, Sijia S, Dreuw, Andreas, Freitag, Leon, Frutos, Luis Manuel, Gagliardi, Laura, Gendron, Frédéric, Giussani, Angelo, González, Leticia, Grell, Gilbert, Guo, Meiyuan, Hoyer, Chad E, Johansson, Marcus, Keller, Sebastian, Knecht, Stefan, Kovačević, Goran, Källman, Erik, Li Manni, Giovanni, Lundberg, Marcus, Ma, Yingjin, Mai, Sebastian, Malhado, João Pedro, Malmqvist, Per Åke, Marquetand, Philipp, Mewes, Stefanie A, Norell, Jesper, Olivucci, Massimo, Oppel, Markus, Phung, Quan Manh, Pierloot, Kristine, Plasser, Felix, Reiher, Markus, Sand, Andrew M, Schapiro, Igor, Sharma, Prachi, Stein, Christopher J, Sørensen, Lasse Kragh, Truhlar, Donald G, Ugandi, Mihkel, Ungur, Liviu, Valentini, Alessio, Vancoillie, Steven, Veryazov, Valera, Weser, Oskar, Wesołowski, Tomasz A, Widmark, Per-Olof, Wouters, Sebastian, Zech, Alexander, Zobel, J. Patrick, Lindh, Roland
Published in Journal of chemical theory and computation (12.11.2019)
Published in Journal of chemical theory and computation (12.11.2019)
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Journal Article
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
Aquilante, 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, Roland
Published in Journal of computational chemistry (15.02.2016)
Published in Journal of computational chemistry (15.02.2016)
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Journal Article
Impact of Excited-State Antiaromaticity Relief in a Fundamental Benzene Photoreaction Leading to Substituted Bicyclo[3.1.0]hexenes
Slanina, Tomáš, Ayub, Rabia, Toldo, Josene, Sundell, Johan, Rabten, Wangchuk, Nicaso, Marco, Alabugin, Igor, Fdez. Galván, Ignacio, Gupta, Arvind K, Lindh, Roland, Orthaber, Andreas, Lewis, Richard J, Grönberg, Gunnar, Bergman, Joakim, Ottosson, Henrik
Published in Journal of the American Chemical Society (24.06.2020)
Published in Journal of the American Chemical Society (24.06.2020)
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Journal Article
Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size
Cuéllar-Zuquin, Juliana, Pepino, Ana Julieta, Fdez. Galván, Ignacio, Rivalta, Ivan, Aquilante, Francesco, Garavelli, Marco, Lindh, Roland, Segarra-Martí, Javier
Published in Journal of chemical theory and computation (28.11.2023)
Published in Journal of chemical theory and computation (28.11.2023)
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Journal Article
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry
Li Manni, Giovanni, Fdez. Galván, Ignacio, Alavi, Ali, Aleotti, Flavia, Aquilante, Francesco, Autschbach, Jochen, Avagliano, Davide, Baiardi, Alberto, Bao, Jie J., Battaglia, Stefano, Birnoschi, Letitia, Blanco-González, Alejandro, Broer, Ria, Cacciari, Roberto, Calio, Paul B., Carlson, Rebecca K., Carvalho Couto, Rafael, Cerdán, Luis, Chibotaru, Liviu F., Chilton, Nicholas F., Church, Jonathan Richard, Conti, Irene, Coriani, Sonia, Cuéllar-Zuquin, Juliana, Daoud, Razan E., Dattani, Nike, Decleva, Piero, de Graaf, Coen, De Vico, Luca, Dobrautz, Werner, Dong, Sijia S., Feng, Rulin, Ferré, Nicolas, Filatov(Gulak), Michael, Gagliardi, Laura, Garavelli, Marco, González, Leticia, Guan, Yafu, Guo, Meiyuan, Hennefarth, Matthew R., Hermes, Matthew R., Hoyer, Chad E., Huix-Rotllant, Miquel, Jaiswal, Vishal Kumar, Kaiser, Andy, Kaliakin, Danil S., Khamesian, Marjan, King, Daniel S., Kochetov, Vladislav, Krośnicki, Marek, Kumaar, Arpit Arun, Larsson, Ernst D., Lehtola, Susi, Lepetit, Marie-Bernadette, Lischka, Hans, Lundberg, Marcus, Ma, Dongxia, Mai, Sebastian, Marquetand, Philipp, Merritt, Isabella C. D., Montorsi, Francesco, Mörchen, Maximilian, Nenov, Artur, Nguyen, Vu Ha Anh, Nishimoto, Yoshio, Olivucci, Massimo, Padula, Daniele, Pandharkar, Riddhish, Phung, Quan Manh, Plasser, Felix, Raggi, Gerardo, Rebolini, Elisa, Reiher, Markus, Roca-Sanjuán, Daniel, Romig, Thies, Safari, Arta Anushirwan, Sánchez-Mansilla, Aitor, Sand, Andrew M., Schapiro, Igor, Segarra-Martí, Javier, Segatta, Francesco, Sergentu, Dumitru-Claudiu, Sharma, Prachi, Shepard, Ron, Staab, Jakob K., Straatsma, Tjerk P., Sørensen, Lasse Kragh, Tenorio, Bruno Nunes Cabral, Truhlar, Donald G., Ungur, Liviu, Vacher, Morgane, Veryazov, Valera, Voß, Torben Arne, Weser, Oskar, Wu, Dihua, Yang, Xuchun, Yarkony, David, Zhou, Chen, Zobel, J. Patrick, Lindh, Roland
Published in Journal of chemical theory and computation (24.10.2023)
Published in Journal of chemical theory and computation (24.10.2023)
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Journal Article
Dynamical Insights into the Decomposition of 1,2-Dioxetane
Vacher, Morgane, Brakestad, Anders, Karlsson, Hans O, Fdez. Galván, Ignacio, Lindh, Roland
Published in Journal of chemical theory and computation (13.06.2017)
Published in Journal of chemical theory and computation (13.06.2017)
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Journal Article
Unraveling factors leading to efficient norbornadiene–quadricyclane molecular solar-thermal energy storage systems
Jorner, Kjell, Dreos, Ambra, Emanuelsson, Rikard, El Bakouri, Ouissam, Fdez Galvan, Ignacio, Borjesson, Karl, Feixas, Ferran, Lindh, Roland, Zietz, Burkhard, Moth-Poulsen, Kasper, Ottosson, Henrik
Published in Journal of materials chemistry. A, Materials for energy and sustainability (2017)
Published in Journal of materials chemistry. A, Materials for energy and sustainability (2017)
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Journal Article
Optomechanical Control of Quantum Yield in Trans–Cis Ultrafast Photoisomerization of a Retinal Chromophore Model
Valentini, Alessio, Rivero, Daniel, Zapata, Felipe, García‐Iriepa, Cristina, Marazzi, Marco, Palmeiro, Raúl, Fdez. Galván, Ignacio, Sampedro, Diego, Olivucci, Massimo, Frutos, Luis Manuel
Published in Angewandte Chemie International Edition (27.03.2017)
Published in Angewandte Chemie International Edition (27.03.2017)
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Journal Article