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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: wouters s. 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.
T3NS: Three-Legged Tree Tensor Network States.
Gunst K, Verstraete F, Wouters S, Legeza Ö, Van Neck D. Gunst K, et al. Among authors: wouters s. J Chem Theory Comput. 2018 Apr 10;14(4):2026-2033. doi: 10.1021/acs.jctc.8b00098. Epub 2018 Mar 9. J Chem Theory Comput. 2018. PMID: 29481743 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: wouters s. J Chem Phys. 2020 Jul 14;153(2):024109. doi: 10.1063/5.0006074. J Chem Phys. 2020. PMID: 32668948
PPV Polymerization through the Gilch Route: Diradical Character of Monomers.
Nikolić JD, Wouters S, Romanova J, Shimizu A, Champagne B, Junkers T, Vanderzande D, Van Neck D, Waroquier M, Van Speybroeck V, Catak S. Nikolić JD, et al. Among authors: wouters s. Chemistry. 2015 Dec 21;21(52):19176-85. doi: 10.1002/chem.201501900. Epub 2015 Nov 16. Chemistry. 2015. PMID: 26568272
Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen).
Wouters S, Bogaerts T, Van Der Voort P, Van Speybroeck V, Van Neck D. Wouters S, et al. J Chem Phys. 2014 Jun 28;140(24):241103. doi: 10.1063/1.4885815. J Chem Phys. 2014. PMID: 24985611
We use CheMPS2, our free open-source spin-adapted implementation of the density matrix renormalization group (DMRG) [S. Wouters, W. Poelmans, P. W. Ayers, and D. Van Neck, Comput. ...
We use CheMPS2, our free open-source spin-adapted implementation of the density matrix renormalization group (DMRG) [S. Wouters …
98 results