Complex Linear Response Functions for a Multiconfigurational Self-Consistent Field Wave Function in a High Performance Computing Environment

por Scott, Mikael, Delcey, Mickael G.
Publicado 2023

Multiconfigurational Pair-Density Functional Theory Is More Complex than You May Think

por Rodrigues, Gabriel L. S., Scott, Mikael, Delcey, Mickael G.
Publicado 2023

Complete Active Space Methods for NISQ Devices: The Importance of Canonical Orbital Optimization for Accuracy and Noise Resilience

por de Gracia Triviño, Juan Angel, Delcey, Mickael G., Wendin, Göran
Publicado 2023

Origin of core-to-core x-ray emission spectroscopy sensitivity to structural dynamics

por Vacher, Morgane, Kunnus, Kristjan, Delcey, Mickaël G., Gaffney, Kelly J., Lundberg, Marcus
Publicado 2020

Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics

por Marazzi, Marco, Mai, Sebastian, Roca-Sanjuán, Daniel, Delcey, Mickaël G., Lindh, Roland, González, Leticia, Monari, Antonio
Publicado 2016

Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex

por Freitag, Leon, Knecht, Stefan, Keller, Sebastian F., Delcey, Mickaël G., Aquilante, Francesco, Bondo Pedersen, Thomas, Lindh, Roland, Reiher, Markus, González, Leticia
Publicado 2015

Correction: Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex

por Freitag, Leon, Knecht, Stefan, Keller, Sebastian F., Delcey, Mickaël G., Aquilante, Francesco, Pedersen, Thomas Bondon, Lindh, Roland, Reiher, Markus, Gonzalez, Leticia
Publicado 2015

Core-level nonlinear spectroscopy triggered by stochastic X-ray pulses

por Kayser, Yves, Milne, Chris, Juranić, Pavle, Sala, Leonardo, Czapla-Masztafiak, Joanna, Follath, Rolf, Kavčič, Matjaž, Knopp, Gregor, Rehanek, Jens, Błachucki, Wojciech, Delcey, Mickaël G., Lundberg, Marcus, Tyrała, Krzysztof, Zhu, Diling, Alonso-Mori, Roberto, Abela, Rafael, Sá, Jacinto, Szlachetko, Jakub
Publicado 2019

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