المؤلفون: Meade Erickson, Gerardo Casañola-Martin, Yulun Han, Bakhtiyor Rasulev, Dmitri Kilin

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Biotechnology, Chemical Sciences not elsewhere classified, state molecular dynamics, influential factors affecting, combine renewable biomass, biorenewable closed system, photodegradable polymeric systems, hidden structural features, photodegradation reaction rate, structural properties, polymeric materials, polymer systems, electrotopological features, statistical validations, machine learning, furandicarboxylic acid, findings show, differing environments, dependent excited, coined infotdesmd, based time, based analysis, active orbitals

Relation: https://figshare.com/articles/journal_contribution/Relationships_between_the_Photodegradation_Reaction_Rate_and_Structural_Properties_of_Polymer_Systems/25267321

الاتاحة: https://doi.org/10.1021/acs.jpcb.3c06854.s001
https://figshare.com/articles/journal_contribution/Relationships_between_the_Photodegradation_Reaction_Rate_and_Structural_Properties_of_Polymer_Systems/25267321

المؤلفون: Daniel S. King, Donald G. Truhlar, Laura Gagliardi

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Biotechnology, Evolutionary Biology, Computational Biology, Space Science, wave functions using, mean unsigned error, constructing various sets, although many approaches, 207 vertical excitations, poor active spaces, wave functions variationally, provide good results, previous benchmark without, selection among state, active space orbitals, active space selection, dmrg wave functions, density functional theory, approach proves ineffective, active orbitals, variationally selecting, previous sa, worked well, translated pbe, sized organic, single approach, questdb database

Relation: https://figshare.com/articles/journal_contribution/Variational_Active_Space_Selection_with_Multiconfiguration_Pair-Density_Functional_Theory/24466359

الاتاحة: https://doi.org/10.1021/acs.jctc.3c00792.s001
https://figshare.com/articles/journal_contribution/Variational_Active_Space_Selection_with_Multiconfiguration_Pair-Density_Functional_Theory/24466359

المؤلفون: Yang Guo (399435), Ning Zhang (23771), Yibo Lei (1743691), Wenjian Liu (577482)

مصطلحات موضوعية: Medicine, Cell Biology, Pharmacology, Biotechnology, Evolutionary Biology, Cancer, Science Policy, Plant Biology, Environmental Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, order perturbative treatment, iterative configuration interaction, based multiconfigurational self, residual space left, large active spaces, active – virtual, imposed automatic selection, e ., iciscf, 2 ), facilitated, consistent field theory, consistent field, active space, active orbitals, selection procedure, efficient selection, three ingredients, several examples

Relation: https://figshare.com/articles/journal_contribution/iCISCF_An_Iterative_Configuration_Interaction-Based_Multiconfigurational_Self-Consistent_Field_Theory_for_Large_Active_Spaces/16984613

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00781.s001

المؤلفون: Tommaso Nottoli (11400506), Jürgen Gauss (1303701), Filippo Lipparini (1287147)

مصطلحات موضوعية: Biophysics, Medicine, Neuroscience, Physiology, Pharmacology, Cancer, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Information Systems not elsewhere classified, therefore computationally expensive, reduced memory requirements, 3000 basis functions, 14 active orbitals, improved parallel performance, electron repulsion integrals, cholesky decomposition leads, order casscf algorithm, electron integrals, cholesky decomposition, order procedure, significant reduction, routine task, increasing size, guarantees convergence, full hessian, consistent field, computational cost, casscf calculations, called norm, benchmark calculations

Relation: https://figshare.com/articles/journal_contribution/Second-Order_CASSCF_Algorithm_with_the_Cholesky_Decomposition_of_the_Two-Electron_Integrals/16912006

الاتاحة: https://doi.org/10.1021/acs.jctc.1c00327.s001

المؤلفون: Alexander N. Erickson, Jacqueline Gianino, Sean J. Markovitz, Seth N. Brown

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Biotechnology, Sociology, Cancer, Chemical Sciences not elsewhere classified, iminoxolene redox-active orbitals, RC, Oxobi, oxygen atom transfer, iminoxolene ligands, LUMO, Oxygen Atom Transfer Reactions, HOMO, R ap, osmium oxo group, oxygen atom transfer rates, isomer, oxo complexes, phosphorus, reagent, socio, geo

Relation: https://doi.org/10.1021/acs.inorgchem.1c00068.s001

الاتاحة: https://doi.org/10.1021/acs.inorgchem.1c00068.s001

المؤلفون: Veryazov, Valera, Malmqvist, Per-Åke, Roos, Björn

المصدر: International Journal of Quantum Chemistry. 111(13):3329-3338

مصطلحات موضوعية: ab initio quantum chemistry, multiconfigurational methods, RASSCF, RASPT2, active orbitals, Naturvetenskap, Kemi, Teoretisk kemi, Natural Sciences, Chemical Sciences, Theoretical Chemistry

URL الوصول: https://lup.lub.lu.se/record/2179883
http://dx.doi.org/10.1002/qua.23068

المؤلفون: Jönsson, Per, Sturesson, Lennart, Froese-Fischer, Charlotte

المصدر: Computer Physics Communications. 177:539-550

مصطلحات موضوعية: Multiconfiguration Dirac-Hartree-Fock, Electron correlation, Valence correlation, Core-valence correlation, Core-core correlation, Pair correlation, jj-coupled configuration state functions, Configuration expansion, Inactive orbitals, Active orbitals, Active set, Active space, Complete active space, Restricted active space, Reference set, Multireference set, Excitations

وصف الملف: print

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:mau:diva-14426

المؤلفون: Yinxuan Song, Wei Huang, Chungen Liu, Yibo Lei, Bingbing Suo, Haibo Ma

مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Computational Biology, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, theory comput .<, selected configuration interaction, previous version based, new algorithm based, large active spaces, including dynamic correlation, 30 active orbitals, selected reference configurations, sci wave function, sci reference reconstructed, ln ­( iii, large basis sets, 2018 ,, ­( iii, basis sets, compact reference, 14 ,<, two drawbacks, tree structure, test calculation, slater determinant, quantitative results, one kind

Relation: https://figshare.com/articles/journal_contribution/Spin-Adapted_Externally_Contracted_Multireference_Configuration_Interaction_Method_Based_on_Selected_Reference_Configurations/25066276

الاتاحة: https://doi.org/10.1021/acs.jpca.3c07526.s001
https://figshare.com/articles/journal_contribution/Spin-Adapted_Externally_Contracted_Multireference_Configuration_Interaction_Method_Based_on_Selected_Reference_Configurations/25066276