Choosing the right molecular machine learning potential

por Pinheiro, Max, Ge, Fuchun, Ferré, Nicolas, Dral, Pavlo O., Barbatti, Mario
Publicado 2021

On the fluorescence enhancement of arch neuronal optogenetic reporters

por Barneschi, Leonardo, Marsili, Emanuele, Pedraza-González, Laura, Padula, Daniele, De Vico, Luca, Kaliakin, Danil, Blanco-González, Alejandro, Ferré, Nicolas, Huix-Rotllant, Miquel, Filatov, Michael, Olivucci, Massimo
Publicado 2022

Towards the engineering of a photon-only two-stroke rotary molecular motor

por Filatov(Gulak), Michael, Paolino, Marco, Pierron, Robin, Cappelli, Andrea, Giorgi, Gianluca, Léonard, Jérémie, Huix-Rotllant, Miquel, Ferré, Nicolas, Yang, Xuchun, Kaliakin, Danil, Blanco-González, Alejandro, Olivucci, Massimo
Publicado 2022

Author Correction: Towards the engineering of a photon-only two-stroke rotary molecular motor

por Filatov(Gulak), Michael, Paolino, Marco, Pierron, Robin, Cappelli, Andrea, Giorgi, Gianluca, Léonard, Jérémie, Huix-Rotllant, Miquel, Ferré, Nicolas, Yang, Xuchun, Kaliakin, Danil, Blanco-González, Alejandro, Olivucci, Massimo
Publicado 2022

Torsionally broken symmetry assists infrared excitation of biomimetic charge-coupled nuclear motions in the electronic ground state

por Chatterjee, Gourab, Jha, Ajay, Blanco-Gonzalez, Alejandro, Tiwari, Vandana, Manathunga, Madushanka, Duan, Hong-Guang, Tellkamp, Friedjof, Prokhorenko, Valentyn I., Ferré, Nicolas, Dasgupta, Jyotishman, Olivucci, Massimo, Miller, R. J. Dwayne
Publicado 2022

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

por 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, Bokarev, Sergey I., 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, Delcey, Mickaël G., 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, López Ríos, Pablo, Lundberg, Marcus, Ma, Dongxia, Mai, Sebastian, Marquetand, Philipp, Merritt, Isabella C. D., Montorsi, Francesco, Mörchen, Maximilian, Nenov, Artur, Nguyen, Vu Ha Anh, Nishimoto, Yoshio, Oakley, Meagan S., Olivucci, Massimo, Oppel, Markus, Padula, Daniele, Pandharkar, Riddhish, Phung, Quan Manh, Plasser, Felix, Raggi, Gerardo, Rebolini, Elisa, Reiher, Markus, Rivalta, Ivan, Roca-Sanjuán, Daniel, Romig, Thies, Safari, Arta Anushirwan, Sánchez-Mansilla, Aitor, Sand, Andrew M., Schapiro, Igor, Scott, Thais R., Segarra-Martí, Javier, Segatta, Francesco, Sergentu, Dumitru-Claudiu, Sharma, Prachi, Shepard, Ron, Shu, Yinan, 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
Publicado 2023