المؤلفون: Li, Zhendong, Liu, Wenjian

المساهمون: Li, ZD (reprint author), Peking Univ, State Key Lab Rare Earth Mat Chem & Applicat, Coll Chem & Mol Engn, Beijing Natl Lab Mol Sci,Inst Theoret & Computat, Beijing 100871, Peoples R China., Peking Univ, State Key Lab Rare Earth Mat Chem & Applicat, Coll Chem & Mol Engn, Beijing Natl Lab Mol Sci,Inst Theoret & Computat, Beijing 100871, Peoples R China., Peking Univ, Ctr Computat Sci & Engn, Beijing 100871, Peoples R China.

المصدر: SCI

مصطلحات موضوعية: DENSITY-FUNCTIONAL THEORY, COUPLED-CLUSTER METHOD, MULTIREFERENCE PERTURBATION-THEORY, MOLECULAR-EXCITATION ENERGIES, LINEAR-RESPONSE THEORY, WAVE-FUNCTION, PEPTIDE RADICALS, PROGRAM PACKAGE, ORBITAL THEORY, SPIN-DENSITY

Relation: JOURNAL OF CHEMICAL THEORY AND COMPUTATION.2016,12,(1),238-260.; 1399341; http://hdl.handle.net/20.500.11897/438993; WOS:000368322500023

الاتاحة: https://hdl.handle.net/20.500.11897/438993
https://doi.org/10.1021/acs.jctc.5b01158

المؤلفون: Kim, J Kim, Jaewook, Hong, K Hong, Kwangwoo, Choi, SH Choi, Sunghwan, Kim, WY Kim, Woo Youn

مصطلحات موضوعية: DENSITY-FUNCTIONAL THEORY, MULTIREFERENCE CONFIGURATION-INTERACTION, MULTIDETERMINANTAL WAVE-FUNCTIONS, MOLECULAR-EXCITATION ENERGIES, SELF-INTERACTION CORRECTION, EFFECTIVE-POTENTIAL METHOD, SINGLE-ELECTRON BASIS, CAS-DFT, STATES, COMBINATION

الاتاحة: http://hdl.handle.net/10203/198702
https://doi.org/10.1002/bkcs.10189

المؤلفون: Celestino Angeli, Leonardo Belpassi, Filippo De Angelis, Francesco Tarantelli, Mariachiara Pastore, Enrico Ronca

المساهمون: Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), Istituto di Scienze e Tecnologie Molecolari = Institute of Molecular Science and Technologies (ISTM-CNR [Perugia - Milano]), Università degli Studi di Perugia (UNIPG), Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Ferrara (UniFE)

المصدر: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2014, 10 (9), pp.4014-4024. ⟨10.1021/ct5004675⟩
Journal of chemical theory and computation 10 (2014): 4014–4024. doi:10.1021/ct5004675
info:cnr-pdr/source/autori:Ronca, Enrico; Angeli, Celestino; Belpassi, Leonardo; De Angelis, Filippo; Tarantelli, Francesco; Pastore, Mariachiara/titolo:Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States/doi:10.1021%2Fct5004675/rivista:Journal of chemical theory and computation/anno:2014/pagina_da:4014/pagina_a:4024/intervallo_pagine:4014–4024/volume:10

مصطلحات موضوعية: density functional theory, multireference perturbation theory, NEVPT2, excited states, charge transfer states, SOLAR-CELLS, 010402 general chemistry, 01 natural sciences, COUPLED-CLUSTER METHOD, CONFIGURATION-INTERACTION, Atomic orbital, Ab initio quantum chemistry methods, CORRELATED WAVE-FUNCTIONS, 0103 physical sciences, Physical and Theoretical Chemistry, Wave function, ComputingMilieux_MISCELLANEOUS, RANGE CHARGE-TRANSFER, Valence (chemistry), 010304 chemical physics, Chemistry, OPTIMIZED ORBITALS, SPIN-FLIP APPROACH, VERTICAL ELECTRONIC-SPECTRUM, Time-dependent density functional theory, Configuration interaction, MOLECULAR-EXCITATION ENERGIES, 0104 chemical sciences, Computer Science Applications, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, LINEAR POLYENES, Excited state, Density functional theory, Atomic physics

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e0146fa0a048c42023756b09cf02edd2
https://hal.archives-ouvertes.fr/hal-02386978

المؤلفون: RONCA, ENRICO, BELPASSI, LEONARDO, TARANTELLI, Francesco, Angeli, Celestino, De Angelis, Filippo, Pastore, Mariachiara

المساهمون: Ronca, Enrico, Angeli, Celestino, Belpassi, Leonardo, De Angelis, Filippo, Tarantelli, Francesco, Pastore, Mariachiara

مصطلحات موضوعية: RANGE CHARGE-TRANSFER, MOLECULAR-EXCITATION ENERGIES, VERTICAL ELECTRONIC-SPECTRUM, CORRELATED WAVE-FUNCTIONS, COUPLED-CLUSTER METHOD, SPIN-FLIP APPROACH, CONFIGURATION-INTERACTION, SOLAR-CELLS, OPTIMIZED ORBITALS, LINEAR POLYENES

وصف الملف: STAMPA

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000341543000045; volume:10; issue:9; firstpage:4014; lastpage:4024; numberofpages:11; journal:JOURNAL OF CHEMICAL THEORY AND COMPUTATION; http://hdl.handle.net/11391/1341587; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84922311309

الاتاحة: http://hdl.handle.net/11391/1341587
https://doi.org/10.1021/ct5004675
http://pubs.acs.org/doi/abs/10.1021/ct5004675

المؤلفون: Chu, Shih-I, Dalgarno, A.

مصطلحات موضوعية: Excitation energies, Hydrogen energy, Molecular collisions, Molecular excitation energies, Molecular fine structure

وصف الملف: application/pdf

Relation: Chu, Shih-I. & Dalgarno A. "Fine structure transitions of C+ in collisions with H2." The Journal of Chemical Physics 62, 4009 (1975); http://dx.doi.org/10.1063/1.430324.; http://hdl.handle.net/1808/15834

الاتاحة: http://hdl.handle.net/1808/15834
https://doi.org/10.1063/1.430324

المؤلفون: T. Grabo, M. Petersilka, E. K. U. Gross

المساهمون: The Pennsylvania State University CiteSeerX Archives

المصدر: http://users.physik.fu-berlin.de/~ag-gross/articles/pdf/GPG00.pdf.

مصطلحات موضوعية: Molecular excitation energies, Time-dependent density functional theory, Local density approximation

وصف الملف: application/pdf

Relation: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.526.2835; http://users.physik.fu-berlin.de/~ag-gross/articles/pdf/GPG00.pdf

الاتاحة: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.526.2835
http://users.physik.fu-berlin.de/~ag-gross/articles/pdf/GPG00.pdf