Magnetic Interactions in a [Co(II)(3)Er(III)(OR)(4)] Model Cubane through Forefront Multiconfigurational Methods

por Han, Ruocheng, Luber, Sandra, Li Manni, Giovanni
Publicado 2023

Compression of Spin-Adapted Multiconfigurational Wave Functions in Exchange-Coupled Polynuclear Spin Systems

por Li Manni, Giovanni, Dobrautz, Werner, Alavi, Ali
Publicado 2020

Resolution of Electronic States in Heisenberg Cluster Models within the Unitary Group Approach

por Li Manni, Giovanni, Kats, Daniel, Liebermann, Niklas
Publicado 2023

Stochastic Generalized Active Space Self-Consistent Field: Theory and Application

por Weser, Oskar, Guther, Kai, Ghanem, Khaldoon, Li Manni, Giovanni
Publicado 2021

FCIQMC-Tailored Distinguishable Cluster Approach: Open-Shell Systems

por Vitale, Eugenio, Li Manni, Giovanni, Alavi, Ali, Kats, Daniel
Publicado 2022

Role of Valence and Semicore Electron Correlation on Spin Gaps in Fe(II)-Porphyrins

por Li Manni, Giovanni, Kats, Daniel, Tew, David P., Alavi, Ali
Publicado 2019

Quenched Lewis Acidity: Studies on the Medium Dependent Fluorescence of Zinc(II) Complexes

por Kurz, Hannah, Hörner, Gerald, Weser, Oskar, Li Manni, Giovanni, Weber, Birgit
Publicado 2021

Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach

por Weser, Oskar, Liebermann, Niklas, Kats, Daniel, Alavi, Ali, Li Manni, Giovanni
Publicado 2022

Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)(4)S(4)] Cubanes

por Li Manni, Giovanni, Dobrautz, Werner, Bogdanov, Nikolay A., Guther, Kai, Alavi, Ali
Publicado 2021

Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron–Sulfur Clusters

por Dobrautz, Werner, Weser, Oskar, Bogdanov, Nikolay A., Alavi, Ali, Li Manni, Giovanni
Publicado 2021

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