المؤلفون: Miquel Huix-Rotllant (1299945), Karno Schwinn (14305422), Vladimir Pomogaev (8832128), Maryam Farmani (11920352), Nicolas Ferré (1299951), Seunghoon Lee (201604), Cheol Ho Choi (1235448)

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Molecular Biology, Cancer, Infectious Diseases, Plant Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, ∼ 400 fs, trajectory surface hopping, total charge conservation, photochemical deactivation pathways, nonadiabatic molecular dynamics, many theoretical models, increased dipole moments, enhanced hopping rate, develop analytic expressions, large electrostatic media, experimental decay time, electrostatic embedding qm, conical intersection region, flip time, electrostatic medium, electrostatic environment, conical intersections, uv absorption, solvation effects, reference spin, preferential stabilization

Relation: https://figshare.com/articles/journal_contribution/Photochemistry_of_Thymine_in_Solution_and_DNA_Revealed_by_an_Electrostatic_Embedding_QM_MM_Combined_with_Mixed-Reference_Spin-Flip_TDDFT/21785229

الاتاحة: https://doi.org/10.1021/acs.jctc.2c01010.s001

المؤلفون: Marc Alías-Rodríguez (11836927), Coen de Graaf (8755752), Miquel Huix-Rotllant (1299945)

مصطلحات موضوعية: Biophysics, Biochemistry, Physiology, Developmental Biology, Plant Biology, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, unusually fast transition, minimum energy structures, initial singlet state, 85 fs ), 602 fs ), 0 ps ), xanthone follows el, ultrafast intersystem crossing, quantum yield close, perform wavepacket dynamics, electronic state intersections, 3 , 1 , wavepacket dynamics, intersystem crossing, h <, ∼ 1, 5 ps, transfer finds, sayed ’, polar solvents, internal conversion

Relation: https://figshare.com/articles/journal_contribution/Ultrafast_Intersystem_Crossing_in_Xanthone_from_Wavepacket_Dynamics/17203792

الاتاحة: https://doi.org/10.1021/jacs.1c07039.s001

المؤلفون: Woojin Park (2138110), Seunghoon Lee (201604), Miquel Huix-Rotllant (1299945), Michael Filatov (1299942), Cheol Ho Choi (1235448)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Developmental Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, 6.1, Thymine Non-radiative relaxation, mixed-reference spin-flip time-depe., thymine, Dynamic Electron Correlation, MRSF-TDDFT, bond length alternation distortion, NAMD, lifetime, Unusually Long Excited-State Lifetime, conversion, mechanism, S 1, S 2, model

Relation: https://figshare.com/articles/journal_contribution/Impact_of_the_Dynamic_Electron_Correlation_on_the_Unusually_Long_Excited-State_Lifetime_of_Thymine/14522561

الاتاحة: https://doi.org/10.1021/acs.jpclett.1c00712.s001