المؤلفون: Abraham Molla Wagaye, Teketel Yohannes, Getachew Adam Workneh

مصطلحات موضوعية: Biophysics, Biochemistry, Neuroscience, Biotechnology, Evolutionary Biology, Ecology, Inorganic Chemistry, Computational Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, larger diffusion coefficients, form multiple σ, empirical dispersion corrections, dgdzvp basis sets, alkyl group hydrogens, multiple interactions within, molecular interactions among, acceptor type interactions, weak electrostatic interaction, 2 , emi ][ fsi, bulk liquid state, 1 ‑ ethyl, ion pair conformers, ion pair, fsi ]], stronger interactions, plane interactions, ion pairs, weaker attraction

العلاقة: https://figshare.com/articles/journal_contribution/Structural_and_Electronic_Insights_into_1_Ethyl-3-Methylimidazolium_Bis_fluorosulfonyl_imide_Ion_Pair_Conformers_Ab_Initio_DFT_Study/25428533Test

الإتاحة: https://doi.org/10.1021/acsomega.4c00104.s001Test

المؤلفون: Kirill A. Gordienko, Aleksei B. Gordienko, Yurii N. Zhuravlev

المصدر: Техника и технология пищевых производств, Vol 52, Iss 4, Pp 718-728 (2022)

مصطلحات موضوعية: acetylcholine, density functional theory, dispersion corrections, crystal and electronic structure, vibrational modes, Food processing and manufacture, TP368-456

وصف الملف: electronic resource

العلاقة: https://fptt.ru/en/issues/21089/21051Test/; https://doaj.org/toc/2074-9414Test; https://doaj.org/toc/2313-1748Test

الوصول الحر: https://doaj.org/article/462ee4bdb71f40e29d23ec942dbf0128Test

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

العلاقة: https://figshare.com/articles/journal_contribution/Benchmarking_Density_Functional_Theory_Methods_for_Metalloenzyme_Reactions_The_Introduction_of_the_MME55_Set/24535093Test

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

المؤلفون: Nicholas A. Szaro, Mubarak Bello, Charles H. Fricke, Olajide H. Bamidele, Andreas Heyden

مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, without dispersion corrections, without dispersion correction, random phase approximation, gas phase energy, ethane dehydrogenation network, density functional theory, surface energies accurately, eight different functionals, ethane dehydrogenation reaction, activation energies, work questions, transition states, simultaneously predict, length increases, hybrid classes, dft functionals, cost ratio, catalytic application, also gives

العلاقة: https://figshare.com/articles/journal_contribution/Benchmarking_the_Accuracy_of_Density_Functional_Theory_against_the_Random_Phase_Approximation_for_the_Ethane_Dehydrogenation_Network_on_Pt_111_/24644851Test

الإتاحة: https://doi.org/10.1021/acs.jpclett.3c02723.s002Test
https://figshare.com/articles/journal_contribution/Benchmarking_the_Accuracy_of_Density_Functional_Theory_against_the_Random_Phase_Approximation_for_the_Ethane_Dehydrogenation_Network_on_Pt_111_/24644851Test

المؤلفون: Susanne Fürst (14374014), Matthias Haasler (9254263), Robin Grotjahn (4458394), Martin Kaupp (1265817)

مصطلحات موضوعية: Biophysics, Medicine, Evolutionary Biology, Sociology, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, turbomole program package, separated hybrids available, reoptimized b95c correlation, provides good balance, pig2 calibration function, d4 dispersion corrections, best local hybrids, basis set size, 2 – 3, ωlh22t performs excellently, rydberg excitation energies, range hf exchange, excitation energies, atomization energies, wide range, valence systems, valence singlet, transfer excitations, top rung, successful range, reaction barriers, range pbe

العلاقة: https://figshare.com/articles/journal_contribution/Full_Implementation_Optimization_and_Evaluation_of_a_Range-Separated_Local_Hybrid_Functional_with_Wide_Accuracy_for_Ground_and_Excited_States/21859905Test

الإتاحة: https://doi.org/10.1021/acs.jctc.2c00782.s001Test

المؤلفون: Alfonso Ferretti, Laura Canal, Robert A. Sorodoc, Sourab Sinha, Giuseppe Brancato

المصدر: Molecules; Volume 28; Issue 9; Pages: 3834

مصطلحات موضوعية: density functional theory, water clusters, water intermolecular energy, dispersion corrections, DFT-D4

جغرافية الموضوع: agris

وصف الملف: application/pdf

العلاقة: https://dx.doi.org/10.3390/molecules28093834Test

الإتاحة: https://doi.org/10.3390/molecules28093834Test

المؤلفون: Olsson, Par A. T., Hyldgaard, Per, 1964, Schröder, Elsebeth, 1966, Jutemar, Elin Persson, Andreasson, Eskil, Kroon, Martin

المصدر: Konsistenta van der Waals täthetsfunktional-studier av bindning, struktur och optisk respons i molekylära energisystem. Föroreningspartiklars fysisorption och svaga kemisorption - atomskalig teori och beräkningar Kolbaserat höghastighet 3D GaN elektroniksystem Physical Review Materials. 2(7):7-13

مصطلحات موضوعية: dispersion corrections, Density functional theory, functionals

وصف الملف: electronic

الوصول الحر: https://research.chalmers.se/publication/508197Test
https://research.chalmers.se/publication/504235Test
https://research.chalmers.se/publication/508197/file/508197_Fulltext.pdfTest

المؤلفون: Meier de Andrade, Ageo, 1990

المساهمون: Broqvist, Peter, Kullgren, Jolla, 1978, Schröder, Elsebeth, Professor

المصدر: Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology.

مصطلحات موضوعية: density functional theory, dispersion corrections, density functional analysis, transition metal, alloys, work function, lignin valorization, keto-enol tautomerization, Kemi med inriktning mot materialkemi, Chemistry with specialization in Materials Chemistry

وصف الملف: electronic

الوصول الحر: https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-453681Test
https://uu-se.zoom.us/j/63498427684Test
https://uu.diva-portal.org/smash/get/diva2:1598427/FULLTEXT01.pdfTest
https://uu.diva-portal.org/smash/get/diva2:1598427/PREVIEW01.jpgTest

المؤلفون: Caldararu, Octav, Olsson, Martin A., Riplinger, Christoph, Neese, Frank, Ryde, Ulf

المصدر: Journal of Computer-Aided Molecular Design. 31(1):87-106

مصطلحات موضوعية: COSMO-RS, Density-functional theory, Dispersion corrections, DLPNO–CCSD(T), Host–guest systems, Ligand-binding affinities, SAMPL5, Naturvetenskap, Kemi, Teoretisk kemi, Natural Sciences, Chemical Sciences, Theoretical Chemistry

الوصول الحر: https://lup.lub.lu.se/record/ca53bb69-639b-410e-8758-706190ce3ac3Test
http://dx.doi.org/10.1007/s10822-016-9957-5Test

المؤلفون: Martin Blaško (11327015), Lukáš F. Pašteka (1953715), Miroslav Urban (1953709)

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

العلاقة: https://figshare.com/articles/journal_contribution/DFT_Functionals_for_Modeling_of_Polyethylene_Chains_Cross-Linked_by_Metal_Atoms_DLPNO_CCSD_T_Benchmark_Calculations/16434821Test

الإتاحة: https://doi.org/10.1021/acs.jpca.1c04793.s002Test