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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry.
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.
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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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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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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Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes.
López X, Sánchez-Mansilla A, Sousa C, Straatsma TP, Broer R, de Graaf C.
López X, et al. Among authors: sanchez mansilla a.
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.
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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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