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1دورية أكاديمية
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 sub, emi ][ fsi, bulk liquid state, 1 ‑ ethyl, ion pair conformers, ion pair, fsi ]], stronger interactions, plane interactions, ion pairs, weaker attraction
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2دورية أكاديمية
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
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 -
3دورية أكاديمية
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
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4دورية أكاديمية
مصطلحات موضوعية: Biophysics, Biochemistry, Plant Biology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, pairwise approximation, charge density, unrelaxed densities, energy decomposition, Charge Penetration Energy, S 66 database, noncovalent complexes, Quantum Chemical Topology Picture, multipole-based potentials, Interacting Quantum Atoms approach, dispersion corrections, interaction, quantum chemical topology, binding energy, binding energies
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5دورية أكاديمية
المؤلفون: O. Palumbo (1423594), F. Trequattrini (1423600), A. Cimini (10189143), A. Tsurumaki (10189146), M. A. Navarra (10189149), A. Paolone (1423585)
مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Cancer, Virology, Computational Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, temperature dependence, side chain, enthalpy differences, spectroscopy measurements, Li salt, cis conformer, PYR 13, trans conformer, occurrence, PYR 14, C atom, dispersion corrections, TFSI, interaction, anion conformer distribution, ab initio calculation, FSI, phase transitions, IR range, ether-functionalized samples, cation, O atom
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6
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
الإتاحة: https://doi.org/10.1021/acs.jpclett.3c02723.s001Test
https://figshare.com/articles/dataset/Benchmarking_the_Accuracy_of_Density_Functional_Theory_against_the_Random_Phase_Approximation_for_the_Ethane_Dehydrogenation_Network_on_Pt_111_/24644845Test -
7
المؤلفون: O. Palumbo (1423594), F. Trequattrini (1423600), A. Cimini (10189143), A. Tsurumaki (10189146), M. A. Navarra (10189149), A. Paolone (1423585)
مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Cancer, Virology, Computational Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, temperature dependence, side chain, enthalpy differences, spectroscopy measurements, Li salt, cis conformer, PYR 13, trans conformer, occurrence, PYR 14, C atom, dispersion corrections, TFSI, interaction, anion conformer distribution, ab initio calculation, FSI, phase transitions, IR range, ether-functionalized samples, cation, O atom
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8دورية أكاديمية
المؤلفون: Andriy Zhugayevych, Wenbo Sun, Tammo van der Heide, Carlos R. Lien-Medrano, Thomas Frauenheim, Sergei Tretiak
مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Computational Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, single dominant conformer, provide qualitatively correct, highly polar bonds, dftb3 ( 3ob, crystalline organic semiconductors, entire data set, experimental crystal structure, benchmark data set, various dispersion corrections, unit cell volume, mostly rigid molecules, known structural types, d3 density functionals, 2 sup, experimental data, dispersion corrections, work reports, whereas zero, unbiased estimate, test calculations, systems except, systematically underestimated, substantially overestimated, statistical uncertainty
الإتاحة: https://doi.org/10.1021/acs.jctc.3c00861.s002Test
https://figshare.com/articles/journal_contribution/Benchmark_Data_Set_of_Crystalline_Organic_Semiconductors/24572860Test -
9
المؤلفون: Andriy Zhugayevych, Wenbo Sun, Tammo van der Heide, Carlos R. Lien-Medrano, Thomas Frauenheim, Sergei Tretiak
مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Computational Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, single dominant conformer, provide qualitatively correct, highly polar bonds, dftb3 ( 3ob, crystalline organic semiconductors, entire data set, experimental crystal structure, benchmark data set, various dispersion corrections, unit cell volume, mostly rigid molecules, known structural types, d3 density functionals, 2 sup, experimental data, dispersion corrections, work reports, whereas zero, unbiased estimate, test calculations, systems except, systematically underestimated, substantially overestimated, statistical uncertainty
الإتاحة: https://doi.org/10.1021/acs.jctc.3c00861.s001Test
https://figshare.com/articles/dataset/Benchmark_Data_Set_of_Crystalline_Organic_Semiconductors/24572857Test