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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: Medicine, Sociology, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, systematic theoretical study, oxygen vacancy formation, large surface model, heterogeneous catalysis simulations, density functional theory, d3 ( bj, hs state explains, d3 calculations revealed, 3 sub, 2 sub, metal dopant atom, metal atom, u <, substitutional defects, reduction reaction, observed ferromagnetism, energy difference, electronic structure, electronic spin, chemical reactivity, catalytic studies
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3دورية أكاديمية
مصطلحات موضوعية: Biophysics, Biochemistry, Plant Biology, Computational Biology, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, true transition states, transition state optimizations, quantum chemistry struggles, quantum chemical techniques, product would predominate, one possible reason, molecular dynamics simulations, may also explain, divinyl ketone catalyzed, d3 ( bj, binol phosphoric acid, proven unexpectedly ineffective, nazarov cyclizations catalyzed, nazarov cyclizations, unable even, successfully predicted, several functionals, point calculations, implicit solvent, highly organized, good representations, gas phase, contrasting example
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4دورية أكاديمية
المؤلفون: Jacopo Lupi (8544780), Silvia Alessandrini (5729696), Cristina Puzzarini (547103), Vincenzo Barone (715248)
مصطلحات موضوعية: Biochemistry, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, thorough benchmark based, theory comput .<, complete basis set, benchmark study demonstrated, et al, known model chemistries, d3 ( bj, affordable computational cost, pvtz geometries without, molecular complexes ruled, 2020 , b, accurate interaction energies, molecular complexes, without employing, reference geometries, interaction energies, employs cost, ccsd (, accurate characterizations, 16 ,<, noncovalent complexes, f12 model, wide range, usually limited, structural determinations
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5دورية أكاديمية
مصطلحات موضوعية: Biophysics, Biochemistry, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, spectroscopic data derived, reduced computational cost, pvnz basis sets, cv )< sup, >, 129 ), d3 ( bj, eight stable conformers, experimental data structural, hybrid functionals cam, hybrid functionals b2, derive conformational energies, chs composite scheme, mp2 sup, structural parameters (<, recently proposed jun, dipeptide conformational energies, cv computations (<, accurate ccsd (, chs employing aug, hybrid functionals, conformational energies, ccsd (, chs (<, polypeptides conformers
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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.s003Test
https://figshare.com/articles/dataset/Benchmarking_Density_Functional_Theory_Methods_for_Metalloenzyme_Reactions_The_Introduction_of_the_MME55_Set/24535099Test -
7
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