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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: lindh r. Chem Sci. 2020 Jun 30;11(30):7979-7990. doi: 10.1039/d0sc02076a. Chem Sci. 2020. PMID: 34094166 Free PMC article.
Ultrafast electronic relaxation pathways of the molecular photoswitch quadricyclane.
Borne KD, Cooper JC, Ashfold MNR, Bachmann J, Bhattacharyya S, Boll R, Bonanomi M, Bosch M, Callegari C, Centurion M, Coreno M, Curchod BFE, Danailov MB, Demidovich A, Di Fraia M, Erk B, Faccialà D, Feifel R, Forbes RJG, Hansen CS, Holland DMP, Ingle RA, Lindh R, Ma L, McGhee HG, Muvva SB, Nunes JPF, Odate A, Pathak S, Plekan O, Prince KC, Rebernik P, Rouzée A, Rudenko A, Simoncig A, Squibb RJ, Venkatachalam AS, Vozzi C, Weber PM, Kirrander A, Rolles D. Borne KD, et al. Among authors: lindh r. Nat Chem. 2024 Apr;16(4):499-505. doi: 10.1038/s41557-023-01420-w. Epub 2024 Feb 2. Nat Chem. 2024. PMID: 38307994 Free PMC article.
Extended Dynamically Weighted CASPT2: The Best of Two Worlds.
Battaglia S, Lindh R. Battaglia S, et al. Among authors: lindh r. J Chem Theory Comput. 2020 Mar 10;16(3):1555-1567. doi: 10.1021/acs.jctc.9b01129. Epub 2020 Feb 21. J Chem Theory Comput. 2020. PMID: 32027802 Free PMC article.
Impact of Excited-State Antiaromaticity Relief in a Fundamental Benzene Photoreaction Leading to Substituted Bicyclo[3.1.0]hexenes.
Slanina T, Ayub R, Toldo J, Sundell J, Rabten W, Nicaso M, Alabugin I, Fdez Galván I, Gupta AK, Lindh R, Orthaber A, Lewis RJ, Grönberg G, Bergman J, Ottosson H. Slanina T, et al. Among authors: lindh r. J Am Chem Soc. 2020 Jun 24;142(25):10942-10954. doi: 10.1021/jacs.9b13769. Epub 2020 Jun 11. J Am Chem Soc. 2020. PMID: 32456426 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: lindh r. J Chem Phys. 2020 Jun 7;152(21):214117. doi: 10.1063/5.0004835. J Chem Phys. 2020. PMID: 32505150
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: lindh r. 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.
On the role of symmetry in XDW-CASPT2.
Battaglia S, Lindh R. Battaglia S, et al. Among authors: lindh r. 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 …
121 results