المؤلفون: Meseret Simachew Bezabih, Danil S. Kaliakin, Alejandro Blanco-González, Leonardo Barneschi, Alexander N. Tarnovsky, Massimo Olivucci

مصطلحات موضوعية: Biophysics, Space Science, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, ultrafast processes occurring, three environments mentioned, subsequent nonradiative decay, previously proposed mechanisms, dynamic electron correlation, drastically different depending, mechanistic picture different, static electron correlation, process takes place, hybrid quantum mechanics, acetonitrile via rms, molecular mechanics, mechanistic details, using quantum, driven quantum, state photophysics, previous studies, previous roks, one obtained, obtained using, models driven, hypothesis advanced, gas phase, electronic excitation

Relation: https://figshare.com/articles/journal_contribution/Comparative_Study_of_Uracil_Excited-State_Photophysics_in_Water_and_Acetonitrile_via_RMS-CASPT2-Driven_Quantum-Classical_Trajectories/24759299

الاتاحة: https://doi.org/10.1021/acs.jpcb.3c06433.s001
https://figshare.com/articles/journal_contribution/Comparative_Study_of_Uracil_Excited-State_Photophysics_in_Water_and_Acetonitrile_via_RMS-CASPT2-Driven_Quantum-Classical_Trajectories/24759299

المؤلفون: Rajat Majumder (14329321), Alexander Yu. Sokolov (1794832)

مصطلحات موضوعية: Biophysics, Biochemistry, Physiology, Biotechnology, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, previous theoretical studies, plutonyl dications ), oscillator strengths combining, static electron correlation, implementation also features, transition metal ions, promising multireference methods, available experimental data, two actinide dioxides, actinide dioxides, first implementation, dynamic correlation, two methods, takes advantage, substantial difference, state energies, simplified approach, group 14, good agreement, field splittings, field approximation, efficient treatment, 16 hydrides

Relation: https://figshare.com/articles/journal_contribution/Simulating_Spin_Orbit_Coupling_with_Quasidegenerate_i_N_i_Electron_Valence_Perturbation_Theory/21817615

الاتاحة: https://doi.org/10.1021/acs.jpca.2c07952.s001

المؤلفون: Brendan Smith (2116813), Mohammad Shakiba (9993156), Alexey V. Akimov (1471453)

مصطلحات موضوعية: Biophysics, Biochemistry, Neuroscience, Biotechnology, Cancer, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, nonradiative excitation energy rela., Accelerate Nonradiative Dynamics, nonadiabatic dynamics correlates, NA-MD, phonon-driven nonradiative relaxation, CsPbI 3 exhibits, halide perovskite CsPbI 3, Lead Halide Perovskites, phase, Static Electron Correlation, many-body treatment, crystal

Relation: https://figshare.com/articles/journal_contribution/Crystal_Symmetry_and_Static_Electron_Correlation_Greatly_Accelerate_Nonradiative_Dynamics_in_Lead_Halide_Perovskites/14161988

الاتاحة: https://doi.org/10.1021/acs.jpclett.0c03799.s001

المؤلفون: Limacher, Peter A, Kim, Taewon D, Ayers, Paul W, Johnson, Paul, De Baerdemacker, Stijn, Van Neck, Dimitri, Bultinck, Patrick

المصدر: MOLECULAR PHYSICS ; ISSN: 0026-8976

مصطلحات موضوعية: Physics and Astronomy, MODEL, static electron correlation, closed-shell wavefunction, doubly-occupied configuration interaction, orbital optimisation, MOLECULES, MATRIX, NONORTHOGONAL GEMINALS, SYSTEMS, MCSCF METHODS, BERYLLIUM ATOM, EQUATIONS, EXCITED-STATES

وصف الملف: application/pdf

Relation: https://biblio.ugent.be/publication/4397928; http://hdl.handle.net/1854/LU-4397928; http://dx.doi.org/10.1080/00268976.2013.874600; https://biblio.ugent.be/publication/4397928/file/4401143

الاتاحة: https://biblio.ugent.be/publication/4397928
http://hdl.handle.net/1854/LU-4397928
https://doi.org/10.1080/00268976.2013.874600
https://biblio.ugent.be/publication/4397928/file/4401143

المؤلفون: Fosso-Tande, Jacob, Nascimento, Daniel R., Deprince, A. Eugene

المصدر: Faculty Publications

مصطلحات موضوعية: electronic structure, spin gap, static electron correlation, Variational 2-RDM, Chemistry

Relation: https://digitalcommons.memphis.edu/facpubs/1571; https://doi.org/10.1080/00268976.2015.1078008

الاتاحة: https://digitalcommons.memphis.edu/facpubs/1571
https://doi.org/10.1080/00268976.2015.1078008

المؤلفون: Paul A. Johnson, Patrick Bultinck, Dimitri Van Neck, Stijn De Baerdemacker, Paul W. Ayers, Taewon David Kim, Peter A. Limacher

المصدر: MOLECULAR PHYSICS
Molecular Physics

مصطلحات موضوعية: BERYLLIUM ATOM, Biophysics, orbital optimisation, MCSCF METHODS, Electron, MOLECULES, Atomic orbital, static electron correlation, SYSTEMS, NONORTHOGONAL GEMINALS, Physical and Theoretical Chemistry, Wave function, Molecular Biology, Open shell, EQUATIONS, Chemistry, Configuration interaction, Condensed Matter Physics, Diatomic molecule, MODEL, Physics and Astronomy, EXCITED-STATES, Non-bonding orbital, Excited state, closed-shell wavefunction, doubly-occupied configuration interaction, Atomic physics, MATRIX

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a2b740a4bf7068d4c21e42cf96e9f7db
https://biblio.ugent.be/publication/4397928/file/4401143