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

gan Scott, Mikael, Delcey, Mickael G.
Cyhoeddwyd 2023

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

gan Rodrigues, Gabriel L. S., Scott, Mikael, Delcey, Mickael G.
Cyhoeddwyd 2023

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

gan de Gracia Triviño, Juan Angel, Delcey, Mickael G., Wendin, Göran
Cyhoeddwyd 2023

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

gan Vacher, Morgane, Kunnus, Kristjan, Delcey, Mickaël G., Gaffney, Kelly J., Lundberg, Marcus
Cyhoeddwyd 2020

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

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

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

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

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

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

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

gan 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
Cyhoeddwyd 2019

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

gan 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
Cyhoeddwyd 2023