المؤلفون: Marc Alías-Rodríguez, Simone Bonfrate, Woojin Park, Nicolas Ferré, Cheol Ho Choi, Miquel Huix-Rotllant

مصطلحات موضوعية: Biophysics, Biochemistry, Physiology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, showing excellent agreement, three protonation states, ray absorption spectra, accurate theoretical protocol, ray absorption, states represented, simulated spectra, accurate description, relevant k, reference spin, protocols exist, n k, molecular mechanics, mm based, gas phase, functional theory, flip time, efficiently reproduce, dependent density, almost unaffected

Relation: https://figshare.com/articles/journal_contribution/Solvent_Effects_and_pH_Dependence_of_the_X_ray_Absorption_Spectra_of_Proline_from_Electrostatic_Embedding_Quantum_Mechanics_Molecular_Mechanics_and_Mixed-Reference_Spin-Flip_Time-dependent_Density-Functional_Theory/24660338

الاتاحة: https://doi.org/10.1021/acs.jpca.3c05070.s001
https://figshare.com/articles/journal_contribution/Solvent_Effects_and_pH_Dependence_of_the_X_ray_Absorption_Spectra_of_Proline_from_Electrostatic_Embedding_Quantum_Mechanics_Molecular_Mechanics_and_Mixed-Reference_Spin-Flip_Time-dependent_Density-Functional_Theory/24660338

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: Antonio Moreno-Vicente, Marc Alías-Rodríguez, Paul W. Dunk, Coen de Graaf, Josep M. Poblet, Antonio Rodríguez-Fortea

المصدر: Inorganic Chemistry Frontiers. 10:908-914

مصطلحات موضوعية: Inorganic Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::ea6cba0a04c869806bc0b3fbb02e4198
https://doi.org/10.1039/d2qi02160a

المؤلفون: Marc Alías-Rodríguez, Martina Basini, Lara Benfatto, Yorrick Boeije, Irene Burghardt, Andrew Burnett, Lin Chen, Eric Collet, Rory Cowin, Ilya Eremin, Graham Fleming, Aswathy V. Girija, Kunio Ishida, Shinichiro Iwai, J. Olof Johansson, Steven L. Johnson, Kota Katsumi, James McCusker, Christophe Odin, Matteo Puviani, Jan M. Rost, Habib Rostami, Mattia Udina, Julia Weinstein

المصدر: Faraday Discussions. 237:198-223

مصطلحات موضوعية: Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::1800b06df2d20d0af1ce55d1887d68e4
https://doi.org/10.1039/d2fd90036j

المؤلفون: Marc Alías-Rodríguez, Miquel Huix-Rotllant, Coen de Graaf

المساهمون: Institut de Chimie Radicalaire (ICR), Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Departament de Química Física i Inorganica, Universitat Rovira i Virgili, Universitat Rovira i Virgili, ANR-19-CE29-0018,multicross,Trajectoires multiples vers les états excités(2019)

المصدر: Faraday Discussions
Faraday Discussions, 2022, ⟨10.1039/D2FD00027J⟩

مصطلحات موضوعية: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM]Chemical Sciences, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8c2d1269c2bfa1a73ed94c8d534415e6
https://doi.org/10.1039/d2fd00027j

المؤلفون: Woojin Park, Marc Alías-Rodríguez, Daeheum Cho, Seunghoon Lee, Miquel Huix-Rotllant, Cheol Ho Choi

المساهمون: Kyungpook National University [Daegu] (KNU), Institut de Chimie Radicalaire (ICR), Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Computer Science Department (CS CALTECH), California Institute of Technology (CALTECH), ANR-19-CE29-0018,multicross,Trajectoires multiples vers les états excités(2019)

المصدر: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2022, ⟨10.1021/acs.jctc.2c00746⟩

مصطلحات موضوعية: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, X-Ray Absorption Spectroscopy, Physical and Theoretical Chemistry, Chlorine, Density Functional Theory, Sulfur, Thymine, Computer Science Applications

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::23949536b4e25dcbc65e5a1e0aa29dff
https://hal.science/hal-03790799

المؤلفون: Marc Alías-Rodríguez, Coen de Graaf, Miquel Huix-Rotllant

المساهمون: Departament de Química Física i Inorganica, Universitat Rovira i Virgili, Universitat Rovira i Virgili, Institut de Chimie Radicalaire (ICR), Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), ANR-16-CE29-0008,BIOMAGNET,À la recherche d'une boussole biologique: effets d'un champ magnétique sur la protéine cryptochrome(2016)

المصدر: Journal of the American Chemical Society
Journal of the American Chemical Society, 2021, ⟨10.1021/jacs.1c07039⟩
Journal of the American Chemical Society, American Chemical Society, 2021, ⟨10.1021/jacs.1c07039⟩

مصطلحات موضوعية: Colloid and Surface Chemistry, 010304 chemical physics, 0103 physical sciences, [CHIM]Chemical Sciences, General Chemistry, 010402 general chemistry, 01 natural sciences, Biochemistry, Catalysis, 0104 chemical sciences

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::caa124dc0681dfe420ef3b461957c7d7
https://hal.science/hal-03425678/document

المؤلفون: Marc Alías Rodríguez, Miquel Huix-Rotllant, Coen de Graaf

مصطلحات موضوعية: Physics, chemistry.chemical_compound, Intersystem crossing, chemistry, Wave packet, Excited state, Picosecond, Xanthone, Quantum yield, Singlet state, Internal conversion (chemistry), Molecular physics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::396671a0f21f87aad0255a3cac5fc8db
https://doi.org/10.33774/chemrxiv-2021-k6hqt-v2