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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry.
Li Manni G, Fdez Galván I, Alavi A, Aleotti F, Aquilante F, Autschbach J, Avagliano D, Baiardi A, Bao JJ, Battaglia S, Birnoschi L, Blanco-González A, Bokarev SI, Broer R, Cacciari R, Calio PB, Carlson RK, Carvalho Couto R, Cerdán L, Chibotaru LF, Chilton NF, Church JR, Conti I, Coriani S, Cuéllar-Zuquin J, Daoud RE, Dattani N, Decleva P, de Graaf C, Delcey MG, De Vico L, Dobrautz W, Dong SS, Feng R, Ferré N, Filatov Gulak M, Gagliardi L, Garavelli M, González L, Guan Y, Guo M, Hennefarth MR, Hermes MR, Hoyer CE, Huix-Rotllant M, Jaiswal VK, Kaiser A, Kaliakin DS, Khamesian M, King DS, Kochetov V, Krośnicki M, Kumaar AA, Larsson ED, Lehtola S, Lepetit MB, Lischka H, López Ríos P, Lundberg M, Ma D, Mai S, Marquetand P, Merritt ICD, Montorsi F, Mörchen M, Nenov A, Nguyen VHA, Nishimoto Y, Oakley MS, Olivucci M, Oppel M, Padula D, Pandharkar R, Phung QM, Plasser F, Raggi G, Rebolini E, Reiher M, Rivalta I, Roca-Sanjuán D, Romig T, Safari AA, Sánchez-Mansilla A, Sand AM, Schapiro I, Scott TR, Segarra-Martí J, Segatta F, Sergentu DC, Sharma P, Shepard R, Shu Y, Staab JK, Straatsma TP, Sørensen LK, Tenorio BNC, Truhlar DG, Ungur L, Vacher M, Veryazov V, Voß TA, Weser O, Wu D, Yan… See abstract for full author list ➔ Li Manni G, et al. Among authors: battaglia s. J Chem Theory Comput. 2023 Oct 24;19(20):6933-6991. doi: 10.1021/acs.jctc.3c00182. Epub 2023 May 22. J Chem Theory Comput. 2023. PMID: 37216210 Free PMC article.
Modern quantum chemistry with [Open]Molcas.
Aquilante F, Autschbach J, Baiardi A, Battaglia S, Borin VA, Chibotaru LF, Conti I, De Vico L, Delcey M, Fdez Galván I, Ferré N, Freitag L, Garavelli M, Gong X, Knecht S, Larsson ED, Lindh R, Lundberg M, Malmqvist PÅ, Nenov A, Norell J, Odelius M, Olivucci M, Pedersen TB, Pedraza-González L, Phung QM, Pierloot K, Reiher M, Schapiro I, Segarra-Martí J, Segatta F, Seijo L, Sen S, Sergentu DC, Stein CJ, Ungur L, Vacher M, Valentini A, Veryazov V. Aquilante F, et al. Among authors: battaglia s. J Chem Phys. 2020 Jun 7;152(21):214117. doi: 10.1063/5.0004835. J Chem Phys. 2020. PMID: 32505150
On the role of symmetry in XDW-CASPT2.
Battaglia S, Lindh R. Battaglia S, et al. J Chem Phys. 2021 Jan 21;154(3):034102. doi: 10.1063/5.0030944. J Chem Phys. 2021. PMID: 33499630
Herewith, we propose two new exponents for the recently introduced XDW-CASPT2 method [S. Battaglia and R. Lindh, J. Chem. Theory Comput. 16, 1555-1567 (2020)], which fix one of the largest issues hindering this approach. ...
Herewith, we propose two new exponents for the recently introduced XDW-CASPT2 method [S. Battaglia and R. Lindh, J. Chem. Theo …
Regularized CASPT2: an Intruder-State-Free Approach.
Battaglia S, Fransén L, Fdez Galván I, Lindh R. Battaglia S, et al. J Chem Theory Comput. 2022 Aug 9;18(8):4814-4825. doi: 10.1021/acs.jctc.2c00368. Epub 2022 Jul 25. J Chem Theory Comput. 2022. PMID: 35876618 Free PMC article.
Symmetry of three-center, four-electron bonds.
Reiersølmoen AC, Battaglia S, Øien-Ødegaard S, Gupta AK, Fiksdahl A, Lindh R, Erdélyi M. Reiersølmoen AC, et al. Among authors: battaglia s. Chem Sci. 2020 Jun 30;11(30):7979-7990. doi: 10.1039/d0sc02076a. Chem Sci. 2020. PMID: 34094166 Free PMC article.
P,N-Chelated Gold(III) Complexes: Structure and Reactivity.
Reiersølmoen AC, Battaglia S, Orthaber A, Lindh R, Erdélyi M, Fiksdahl A. Reiersølmoen AC, et al. Among authors: battaglia s. Inorg Chem. 2021 Mar 1;60(5):2847-2855. doi: 10.1021/acs.inorgchem.0c02720. Epub 2020 Nov 10. Inorg Chem. 2021. PMID: 33169989 Free PMC article.
Signatures of Wigner localization in one-dimensional systems.
Diaz-Marquez A, Battaglia S, Bendazzoli GL, Evangelisti S, Leininger T, Berger JA. Diaz-Marquez A, et al. Among authors: battaglia s. J Chem Phys. 2018 Mar 28;148(12):124103. doi: 10.1063/1.5017118. J Chem Phys. 2018. PMID: 29604812
483 results