Zobrazeno 1 - 10
of 61
pro vyhledávání: '"Ignacio, Fdez Galván"'
Autor:
Giovanni Li Manni, Ignacio Fdez. Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J. Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I. Bokarev, Ria Broer, Roberto Cacciari, Paul B. Calio, Rebecca K. Carlson, Rafael Carvalho Couto, Luis Cerdán, Liviu F. Chibotaru, Nicholas F. Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E. Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G. Delcey, Luca De Vico, Werner Dobrautz, Sijia S. Dong, Rulin Feng, Nicolas Ferré, Michael Filatov(Gulak), Laura Gagliardi, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R. Hennefarth, Matthew R. Hermes, Chad E. Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S. Kaliakin, Marjan Khamesian, Daniel S. King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst D. Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C. D. Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S. Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M. Sand, Igor Schapiro, Thais R. Scott, Javier Segarra-Martí, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K. Staab, Tjerk P. Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G. Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David Yarkony, Chen Zhou, J. Patrick Zobel, Roland Lindh
Publikováno v:
Journal of Chemical Theory and Computation.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e5c743fdd0f7bf1fbaab9b764bafcf81
https://doi.org/10.1021/acs.jctc.3c00182
https://doi.org/10.1021/acs.jctc.3c00182
Autor:
Ignacio Fdez. Galván, Roland Lindh
Publikováno v:
Journal of Chemical Theory and Computation.
The optimization of conical intersection structures is complicated by the non-differentiability of the adiabatic potential energy surfaces. In this work, we build a pseudo-diabatic surrogate model, based on Gaussian process regression, formed by thre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1ed3f4f8f201adcbe7a4ef8f2cbfb394
https://doi.org/10.1021/acs.jctc.3c00389
https://doi.org/10.1021/acs.jctc.3c00389
Over the past three decades, the resolution-of-the-identity (RI) approximation of electron repulsion integrals (ERIs) over Gaussian-type orbitals has become a stan- dard component of accelerated and reduced-scaling implementations of first-principles
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::10891185668ded68ae7c3a064d07a1c3
https://doi.org/10.26434/chemrxiv-2023-579sk
https://doi.org/10.26434/chemrxiv-2023-579sk
Autor:
Stefano Battaglia, Yi-Chun Chu, Stefano Corni, Juliana Cuéllar-Zuquin, Piotr de Silva, Leonardo Evaristo de Sousa, Adrian L. Dempwolff, Valentin Diez-Cabanes, Pavlo O. Dral, Andreas Dreuw, Simona Fantacci, Daniele Fazzi, Ignacio Fdez. Galván, Antonio Francés-Monerris, Jacopo Fregoni, Luis Manuel Frutos, Cristina García-Iriepa, Angelo Giussani, John M. Herbert, Alejandro Jodra, Waldemar Kaiser, M.G. Khrenova, Jingbai Li, Roland Lindh, Steven A. Lopez, Raúl Losantos, Zhao-Xue Luan, Marco Marazzi, Lara Martínez-Fernández, Edoardo Mosconi, Isabelle Navizet, Martina Nucci, Mariachiara Pastore, Daniel Roca-Sanjuán, Diego Sampedro, A.P. Savitsky, Javier Segarra-Martí, Morgane Vacher, Xin-Ping Wu, Ming-Yu Yang, Lin Zhao, Zi-Jian Zhou
Publikováno v:
Theoretical and Computational Photochemistry ISBN: 9780323917384
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2cb3ddcfe3393db071befb4019b0c336
https://doi.org/10.1016/b978-0-323-91738-4.09992-9
https://doi.org/10.1016/b978-0-323-91738-4.09992-9
Autor:
Mohammad Atif Faiz Afzal, Mario Barbatti, Stefano Battaglia, Liqun Cao, Tucker Carrington, Rose K. Cersonsky, Bili Chen, Guanhua Chen, Bruno Cuevas-Zuviría, Leyuan Cui, Hongsheng Dai, Sandip De, Pavlo O. Dral, Ignacio Fdez. Galván, Owen Fresse-Colson, Gang Fu, Fuchun Ge, Johannes Hachmann, Mojtaba Haghighatlari, Yi-Fan Hou, Eugen Hruska, Manabu Ihara, Bin Jiang, Hong Jiang, Jun Jiang, Grier M. Jones, Alexei A. Kananenka, Julien Lam, Zhenggang Lan, Gaétan Laurens, Wei Liang, Roland Lindh, Fang Liu, Hong Liu, Zhi-Pan Liu, Sergei Manzhos, Philipp Marquetand, Jiawei Peng, Max Pinheiro Jr, Aatish Pradhan, Jan Řezáč, P.D.Varuna S. Pathirage, Cheng Shang, Aditya Sonpal, Peifeng Su, Huai-Yang Sun, Gauthier Tallec, Arif Ullah, Gaurav Vishwakarma, Konstantinos D. Vogiatzis, Jingchun Wang, Shuai Wang, Julia Westermayr, Jiang Wu, Xun Wu, Bao-Xin Xue, Jinzhe Zeng, Lina Zhang, Yaolong Zhang, Yi Zhao, Xiao Zheng, Xinxin Zhong, Tong Zhu, Yifei Zhu, Tetiana Zubatiuk
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5ed5888a7f4b03ffdc888de345270d64
https://doi.org/10.1016/b978-0-323-90049-2.09990-x
https://doi.org/10.1016/b978-0-323-90049-2.09990-x
Publikováno v:
Theoretical and Computational Photochemistry ISBN: 9780323917384
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::af7861ae3e17ea525af61c78b3f89737
https://doi.org/10.1016/b978-0-323-91738-4.00016-6
https://doi.org/10.1016/b978-0-323-91738-4.00016-6
Publikováno v:
Journal of chemical theory and computation. 18(8)
In this work we present a new approach to fix the intruder-state problem (ISP) in CASPT2 based on sigma p regularization. The resulting sigma(p)-CASPT2 method is compared to previous techniques, namely, the real and imaginary level shifts, on a theor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::41a016a642c6608bbe43f23cedb8ab11
https://pubmed.ncbi.nlm.nih.gov/35876618
https://pubmed.ncbi.nlm.nih.gov/35876618
Autor:
Susanne, Doloczki, Karl O, Holmberg, Ignacio, Fdez Galván, Fredrik J, Swartling, Christine, Dyrager
Publikováno v:
RSC advances. 12(23)
In this work, a series of fluorescent 2,1,3-benzothiadiazole derivatives with various
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::6c538b38d12ad7d531962db0b449da72
https://pubmed.ncbi.nlm.nih.gov/35702197
https://pubmed.ncbi.nlm.nih.gov/35702197
Autor:
Ignacio Fdez. Galván, Roland Lindh
Publikováno v:
Quantum Chemistry and Dynamics of Excited States
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f0205d862a83d925148dd4148f1ab826
https://doi.org/10.1002/9781119417774.ch10
https://doi.org/10.1002/9781119417774.ch10