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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
مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Cancer, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, three dispersion corrections, qzvpp basis sets, model species characterized, interchain dispersion interactions, dlpno – ccsd, canonical ccsd (, two functionals deviate, selected metal atoms, pex ··· pex, 25 dft functionals, polyethylene chains cross, metal atoms, chains cross, shell pex, five functionals, dft functionals, within 5, small pe3, particularly problematic, iterative triples, covalent c, cooperative effect, c bonds
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3دورية أكاديمية
المؤلفون: Anshika Kalra (5721683), Vivek Bagchi (1766467), Patrina Paraskevopoulou (1766458), Purak Das (1766449), Lin Ai (107138), Yiannis Sanakis (1766470), Grigorios Raptopoulos (6843773), Sudip Mohapatra (1902985), Amitava Choudhury (1421443), Zhicheng Sun (295687), Thomas R. Cundari (628766), Pericles Stavropoulos (1766464)
مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Physiology, Ecology, Computational Biology, Environmental Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, EPR, electron affinity criterion, KIE, metal-nitrene electrophilicity, turnover-limiting metal-nitrene add., L 4 Co catalyst, Single-crystal X-ray diffraction an., COCF, turnover-limiting transition state, Metal-Mediated Nitrene Transfer, C b atom, London dispersion corrections, DFT calculations, N 3 N, L 4 Co
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4دورية أكاديميةCHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?
المؤلفون: Nisha Mehta (7953788), Thomas Fellowes (10682073), Jonathan M. White (1366602), Lars Goerigk (1366260)
مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Neuroscience, Mental Health, Virology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, density-driven errors, SOS 0-PBE revDSD-PBEP 86-D, dispersion-corrected DFT methods, ω B 97M PW 6B, MP 2 approach, CHAL 336 benchmark, CB interactions, DFT benchmark study, π- hole interactions, 3LYP, Quantum-Chemical Methods Describe C., London dispersion corrections, dispersion-uncorrected DFT methods, 2NCPLYP, chalcogen
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5
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.s003Test
https://figshare.com/articles/dataset/Benchmarking_Density_Functional_Theory_Methods_for_Metalloenzyme_Reactions_The_Introduction_of_the_MME55_Set/24535099Test -
6
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.s002Test
https://figshare.com/articles/dataset/Benchmarking_Density_Functional_Theory_Methods_for_Metalloenzyme_Reactions_The_Introduction_of_the_MME55_Set/24535096Test -
7
مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Cancer, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, three dispersion corrections, qzvpp basis sets, model species characterized, interchain dispersion interactions, dlpno – ccsd, canonical ccsd (, two functionals deviate, selected metal atoms, pex ··· pex, 25 dft functionals, polyethylene chains cross, metal atoms, chains cross, shell pex, five functionals, dft functionals, within 5, small pe3, particularly problematic, iterative triples, covalent c, cooperative effect, c bonds
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8CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?
المؤلفون: Nisha Mehta (7953788), Thomas Fellowes (10682073), Jonathan M. White (1366602), Lars Goerigk (1366260)
مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Neuroscience, Mental Health, Virology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, density-driven errors, SOS 0-PBE revDSD-PBEP 86-D, dispersion-corrected DFT methods, ω B 97M PW 6B, MP 2 approach, CHAL 336 benchmark, CB interactions, DFT benchmark study, π- hole interactions, 3LYP, Quantum-Chemical Methods Describe C., London dispersion corrections, dispersion-uncorrected DFT methods, 2NCPLYP, chalcogen
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9CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?
المؤلفون: Nisha Mehta (7953788), Thomas Fellowes (10682073), Jonathan M. White (1366602), Lars Goerigk (1366260)
مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Neuroscience, Mental Health, Virology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, density-driven errors, SOS 0-PBE revDSD-PBEP 86-D, dispersion-corrected DFT methods, ω B 97M PW 6B, MP 2 approach, CHAL 336 benchmark, CB interactions, DFT benchmark study, π- hole interactions, 3LYP, Quantum-Chemical Methods Describe C., London dispersion corrections, dispersion-uncorrected DFT methods, 2NCPLYP, chalcogen
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10CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?
المؤلفون: Nisha Mehta (7953788), Thomas Fellowes (10682073), Jonathan M. White (1366602), Lars Goerigk (1366260)
مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Neuroscience, Mental Health, Virology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, density-driven errors, SOS 0-PBE revDSD-PBEP 86-D, dispersion-corrected DFT methods, ω B 97M PW 6B, MP 2 approach, CHAL 336 benchmark, CB interactions, DFT benchmark study, π- hole interactions, 3LYP, Quantum-Chemical Methods Describe C., London dispersion corrections, dispersion-uncorrected DFT methods, 2NCPLYP, chalcogen