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: Dayou Zhang (9037659), Donald G. Truhlar (1266384)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Neuroscience, Physiology, Evolutionary Biology, Ecology, Computational Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, wave function decompositions, relatively small variance, multireference configuration interaction, equilibrium bond distance, developing new functionals, relative energy contributions, potential energy curves, electron energy contains, total electronic energy, coherence functional theory, connected energy contains, density functional theory, dynamic electron correlation, bond dissociation energy, density energy component, electron energy, electronic energy, dynamic correlation, connected energy, density coherence

Relation: https://figshare.com/articles/journal_contribution/Decomposition_of_the_Electronic_Energy_in_Terms_of_Density_Density_Coherence_and_the_Connected_Part_of_the_Two-Body_Reduced_Density_Matrix/16548147

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00679.s001

المؤلفون: Laura C. Motta (8795810), Jochen Autschbach (407917)

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Physiology, Pharmacology, Biotechnology, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, uses energy derivatives, outer core np, np ­( iv, np ­( iii, dynamic electron correlation, density functional theory, covalent bonding influences, 237 , np isomer shift, wavefunction calculations show, isomer shift, wavefunction results, donation bonding, correlation among, chosen functional, isomer shifts, theoretical prediction, strongly affected, strong dependency, relativistic methods, oxidation state

Relation: https://figshare.com/articles/journal_contribution/Theoretical_Prediction_and_Interpretation_of_sup_237_sup_Np_Mo_ssbauer_Isomer_Shifts/16663305

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00687.s001

المؤلفون: Ilia M. Mazin (11472520), Alexander Yu. Sokolov (1794832)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Space Science, Mathematical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, several small molecules, many attractive features, dynamic electron correlation, >, 204113 ], neutral electronic excitations, reference adc approximation, adc approximation [<, 2 )- x, excitations outside, adc methods, adc ), vis spectra, phys .<, order single, new approximations, multireference character, extended second, efficient calculation, direct access, carbon dimer, 149 <

Relation: https://figshare.com/articles/journal_contribution/Multireference_Algebraic_Diagrammatic_Construction_Theory_for_Excited_States_Extended_Second-Order_Implementation_and_Benchmark/16670971

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00684.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

المؤلفون: Filatov, Michael, Cremer, Dieter

المصدر: Filatov , M & Cremer , D 2005 , ' Calculation of spin-densities within the context of density functional theory. The crucial role of the correlation functional ' , Journal of Chemical Physics , vol. 123 , no. 12 , 124101 , pp. art. - 124101 . https://doi.org/10.1063/1.2047467

مصطلحات موضوعية: GENERALIZED GRADIENT APPROXIMATION, MULTICONFIGURATIONAL WAVE-FUNCTIONS, DYNAMIC ELECTRON CORRELATION, CORRECT ASYMPTOTIC-BEHAVIOR, SELF-INTERACTION ERROR, CORRELATION-ENERGY, COUPLING-CONSTANTS, REGULAR APPROXIMATIONS, HYPERFINE-STRUCTURE, HARTREE-FOCK

وصف الملف: application/pdf

Relation: https://research.rug.nl/en/publications/9bb98b54-dee3-4357-bb83-10b942b433dc

الاتاحة: https://hdl.handle.net/11370/9bb98b54-dee3-4357-bb83-10b942b433dc
https://research.rug.nl/en/publications/9bb98b54-dee3-4357-bb83-10b942b433dc
https://doi.org/10.1063/1.2047467
https://pure.rug.nl/ws/files/6689426/2005JChemPhysFilatov3.pdf

المؤلفون: Dieter Cremer, Michael Filatov, Victor Polo, Elfi Kraka, Sason Shaik

المصدر: International Journal of Molecular Sciences; Volume 3; Issue 6; Pages: 604-638

مصطلحات موضوعية: Exchange functional, self-interaction error, non-dynamic electron correlation, multireference effects, two-configurational DFT, REKS, ensemble theory, CAS-DFT

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Physical Chemistry, Theoretical and Computational Chemistry; https://dx.doi.org/10.3390/i3060604

الاتاحة: https://doi.org/10.3390/i3060604

المؤلفون: Jürgen Gräfenstein, Elfi Kraka, Michael Filatov, Dieter Cremer

المصدر: International Journal of Molecular Sciences; Volume 3; Issue 4; Pages: 360-394

مصطلحات موضوعية: Unrestricted Density Functional Theory (UDFT), non-dynamic electron correlation, biradicals, spin contamination

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Physical Chemistry, Theoretical and Computational Chemistry; https://dx.doi.org/10.3390/i3040360

الاتاحة: https://doi.org/10.3390/i3040360

المؤلفون: Gräfenstein, Jürgen, 1963, Cremer, Dieter

المصدر: Theoretical Chemistry Accounts. 123(3-4):171-182

مصطلحات موضوعية: Chemical Sciences, Kemi, Colle–Salvetti functional - Self-interaction error - Non-dynamic electron correlation - Multi-reference DFT - CAS-DFT

URL الوصول: https://gup.ub.gu.se/publication/102470

المؤلفون: Polo, Victor, Gräfenstein, Jürgen, 1963, Kraka, Elfi, Cremer, Dieter

المصدر: Theoretical Chemistry Accounts. 109:22-35

مصطلحات موضوعية: Theoretical Chemistry, Teoretisk kemi, Dynamic electron correlation, GGA exchange hole, LDA exchange hole, Self-interaction error

URL الوصول: https://gup.ub.gu.se/publication/267596

المؤلفون: SEGARRA MARTI, JAVIER, GARAVELLI, MARCO, AQUILANTE, FRANCESCO

المساهمون: Segarra-Martí, Javier, Garavelli, Marco, Aquilante, Francesco

مصطلحات موضوعية: POTENTIAL-ENERGY SURFACE, CANONICAL TRANSFORMATION THEORY, DYNAMIC ELECTRON CORRELATION, LOCAL CORRELATION METHODS, MOLECULAR WAVE-FUNCTIONS, COUPLED-CLUSTER METHODS, SELF-CONSISTENT-FIELD, SIGMA-ASTERISK STATES, AUXILIARY BASIS-SETS, ANO BASIS-SETS

وصف الملف: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000359500000025; volume:11; issue:8; firstpage:3772; lastpage:3784; numberofpages:13; journal:JOURNAL OF CHEMICAL THEORY AND COMPUTATION; http://hdl.handle.net/11585/514529; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84938918192

الاتاحة: http://hdl.handle.net/11585/514529
https://doi.org/10.1021/acs.jctc.5b00479

المؤلفون: Gozem, Samer

المصدر: http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1371498160.

مصطلحات موضوعية: Biochemistry, Physical Chemistry, Chemistry, Rhodopsin, thermal isomerization, QM-MM, conical intersection, computational chemistry, visual pigments, thermal noise, photochemistry, photobiology, quantum biology, transition state, dynamic electron correlation, retinal, photoreceptors

Relation: http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1371498160

الاتاحة: http://rave.ohiolink.edu/etdc/view?acc_num=bgsu1371498160

المؤلفون: Jürgen Gräfenstein, Elfi Kraka, Michael Filatov, Dieter Cremer

المساهمون: The Pennsylvania State University CiteSeerX Archives

المصدر: http://www.mdpi.com/1422-0067/3/4/360/pdf/.

مصطلحات موضوعية: Unrestricted Density Functional Theory (UDFT, non-dynamic electron correlation, biradicals, spin contamination c○2002 by MDPI, Basel, Switzerland. Reproduction for noncommercial purposes permitted. Int. J. Mol. Sci. 2002, 3 361

Relation: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.429.8549; http://www.mdpi.com/1422-0067/3/4/360/pdf/

الاتاحة: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.429.8549
http://www.mdpi.com/1422-0067/3/4/360/pdf/

المؤلفون: Back, Seo-In(백서인)

المساهمون: Jung, You-Sung(정유성)

مصطلحات موضوعية: Si(100), 동적 전자 상관 관계, 다중 파동 함수, doubly hybrid 전자 밀도 함수, Si(100) 표면, dynamic electron correlation, doubly hybrid density functional theory, multi-reference wave function method

الاتاحة: http://hdl.handle.net/10203/198056
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=565519&flag=t