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1دورية أكاديمية
المؤلفون: Dominique A. Wappett, Lars Goerigk
مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Physiology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, without dispersion corrections, separated hybrids ωb97m, double hybrids sos0, dispersion corrections improve, density functional approximations, d3 ( bj, closed shell systems, calculate reference values, averaged mean absolute, >)- based approaches, whole set based, robust across many, new benchmark set, results across, mme55 set, benchmark set, system sizes, strong performer, reliable compromise, metalloenzyme reactions, jacob ’, enzyme energetics
الإتاحة: https://doi.org/10.1021/acs.jctc.3c00558.s001Test
https://figshare.com/articles/journal_contribution/Benchmarking_Density_Functional_Theory_Methods_for_Metalloenzyme_Reactions_The_Introduction_of_the_MME55_Set/24535093Test -
2دورية أكاديمية
المؤلفون: Dominique A. Wappett, Lars Goerigk
مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Mental Health, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, test two levels, complete pno space, cluster singles doubles, 7057 – 7074, different reference levels, benchmarking dft methods, dlpno – ccsd, updated reference values, calculating reference values, standard tightpno settings, small additional cost, particularly recommend cps, even greater accuracy, benchmarking reaction energies, entire enzymes22 set, reference values, standard tightpno, benchmarking outcomes, canonical ccsd, benchmark values, small set, relative rankings, regularly used, recent work
الإتاحة: https://doi.org/10.1021/acs.jpca.3c05086.s001Test
https://figshare.com/articles/journal_contribution/Exploring_CPS-Extrapolated_DLPNO_CCSD_T_sub_1_sub_Reference_Values_for_Benchmarking_DFT_Methods_on_Enzymatically_Catalyzed_Reactions/24884123Test -
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المؤلفون: Dominique A. Wappett, Lars Goerigk
المصدر: Theoretical Chemistry Accounts. 140
مصطلحات موضوعية: 010304 chemical physics, Benchmarking, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Coupled cluster, Ranking, 0103 physical sciences, Thermochemistry, Benchmark (computing), Density functional theory, Limit (mathematics), Physical and Theoretical Chemistry, Algorithm, Basis set
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b13c51384b8456876baa83d62f1cb0a9Test
https://doi.org/10.1007/s00214-021-02770-9Test -
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المؤلفون: Lars Goerigk, Dominique A Wappett
المصدر: The Journal of Physical Chemistry A. 124:1062-1062
مصطلحات موضوعية: Physics, 010304 chemical physics, Basis (linear algebra), 010402 general chemistry, 01 natural sciences, Field (computer science), 0104 chemical sciences, Set (abstract data type), Superposition principle, Coupled cluster, 0103 physical sciences, Path (graph theory), Benchmark (computing), Physical and Theoretical Chemistry, Focus (optics), Algorithm
الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::574838e98fe9d9d5cf6a32fd5e5788a5Test
https://doi.org/10.1021/acs.jpca.0c00425Test