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Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes.
J Phys Chem A. 2023 Dec 21;127(50):10717-10731. doi: 10.1021/acs.jpca.3c05998. Epub 2023 Dec 12.
J Phys Chem A. 2023.
PMID: 38084088
Free PMC article.
A Nonorthogonal Configuration Interaction Approach to Singlet Fission in Perylenediimide Compounds.
Sousa C, Sánchez-Mansilla A, Broer R, Straatsma TP, de Graaf C.
Sousa C, et al. Among authors: sanchez mansilla a.
J Phys Chem A. 2023 Nov 30;127(47):9944-9958. doi: 10.1021/acs.jpca.3c04975. Epub 2023 Nov 14.
J Phys Chem A. 2023.
PMID: 37964533
Free PMC article.
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Non-orthogonal Configuration Interaction Study on the Effect of Thermal Distortions on the Singlet Fission Process in Photoexcited Pure and B,N-Doped Pentacene Crystals.
López X, Straatsma TP, Sánchez-Mansilla A, de Graaf C.
López X, et al. Among authors: sanchez mansilla a.
J Phys Chem C Nanomater Interfaces. 2023 Aug 10;127(33):16249-16258. doi: 10.1021/acs.jpcc.3c02083. eCollection 2023 Aug 24.
J Phys Chem C Nanomater Interfaces. 2023.
PMID: 37811311
Free PMC article.
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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: sanchez mansilla a.
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.
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GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions.
Straatsma TP, Broer R, Sánchez-Mansilla A, Sousa C, de Graaf C.
Straatsma TP, et al. Among authors: sanchez mansilla a.
J Chem Theory Comput. 2022 Jun 14;18(6):3549-3565. doi: 10.1021/acs.jctc.2c00266. Epub 2022 May 31.
J Chem Theory Comput. 2022.
PMID: 35640094
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On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments.
Sánchez-Mansilla A, Sousa C, Kathir RK, Broer R, Straatsma TP, de Graaf C.
Sánchez-Mansilla A, et al.
Phys Chem Chem Phys. 2022 May 18;24(19):11931-11944. doi: 10.1039/d2cp00772j.
Phys Chem Chem Phys. 2022.
PMID: 35521680
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