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Page 1
OpenMolcas: From Source Code to Insight.
Fdez Galván I, Vacher M, Alavi A, Angeli C, Aquilante F, Autschbach J, Bao JJ, Bokarev SI, Bogdanov NA, Carlson RK, Chibotaru LF, Creutzberg J, Dattani N, Delcey MG, Dong SS, Dreuw A, Freitag L, Frutos LM, Gagliardi L, Gendron F, Giussani A, González L, Grell G, Guo M, Hoyer CE, Johansson M, Keller S, Knecht S, Kovačević G, Källman E, Li Manni G, Lundberg M, Ma Y, Mai S, Malhado JP, Malmqvist PÅ, Marquetand P, Mewes SA, Norell J, Olivucci M, Oppel M, Phung QM, Pierloot K, Plasser F, Reiher M, Sand AM, Schapiro I, Sharma P, Stein CJ, Sørensen LK, Truhlar DG, Ugandi M, Ungur L, Valentini A, Vancoillie S, Veryazov V, Weser O, Wesołowski TA, Widmark PO, Wouters S, Zech A, Zobel JP, Lindh R. Fdez Galván I, et al. Among authors: bogdanov na. J Chem Theory Comput. 2019 Nov 12;15(11):5925-5964. doi: 10.1021/acs.jctc.9b00532. Epub 2019 Oct 1. J Chem Theory Comput. 2019. PMID: 31509407 Free article.
Recent developments in the PySCF program package.
Sun Q, Zhang X, Banerjee S, Bao P, Barbry M, Blunt NS, Bogdanov NA, Booth GH, Chen J, Cui ZH, Eriksen JJ, Gao Y, Guo S, Hermann J, Hermes MR, Koh K, Koval P, Lehtola S, Li Z, Liu J, Mardirossian N, McClain JD, Motta M, Mussard B, Pham HQ, Pulkin A, Purwanto W, Robinson PJ, Ronca E, Sayfutyarova ER, Scheurer M, Schurkus HF, Smith JET, Sun C, Sun SN, Upadhyay S, Wagner LK, Wang X, White A, Whitfield JD, Williamson MJ, Wouters S, Yang J, Yu JM, Zhu T, Berkelbach TC, Sharma S, Sokolov AY, Chan GK. Sun Q, et al. Among authors: bogdanov na. J Chem Phys. 2020 Jul 14;153(2):024109. doi: 10.1063/5.0006074. J Chem Phys. 2020. PMID: 32668948
The color center singlet state of oxygen vacancies in TiO2.
Chen J, Bogdanov NA, Usvyat D, Fang W, Michaelides A, Alavi A. Chen J, et al. Among authors: bogdanov na. J Chem Phys. 2020 Nov 28;153(20):204704. doi: 10.1063/5.0030658. J Chem Phys. 2020. PMID: 33261489
NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods.
Guther K, Anderson RJ, Blunt NS, Bogdanov NA, Cleland D, Dattani N, Dobrautz W, Ghanem K, Jeszenszki P, Liebermann N, Manni GL, Lozovoi AY, Luo H, Ma D, Merz F, Overy C, Rampp M, Samanta PK, Schwarz LR, Shepherd JJ, Smart SD, Vitale E, Weser O, Booth GH, Alavi A. Guther K, et al. Among authors: bogdanov na. J Chem Phys. 2020 Jul 21;153(3):034107. doi: 10.1063/5.0005754. J Chem Phys. 2020. PMID: 32716189
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