المؤلفون: Ho-Jin Lee, Shi-Wei Liu, Máté Sulyok-Eiler, Veronika Harmat, Viktor Farkas, Zoltán Bánóczi, Mouna El Khabchi, Hua-Jun Shawn Fan, Kimihiko Hirao, Jong-Won Song

المصدر: Heliyon, Vol 10, Iss 12, Pp e33159- (2024)

مصطلحات موضوعية: Azapeptide, Foldamer, βII-turn, βI-turn, DFT functionals, LCgau-BOP, Science (General), Q1-390, Social sciences (General), H1-99

وصف الملف: electronic resource

العلاقة: http://www.sciencedirect.com/science/article/pii/S2405844024091904Test; https://doaj.org/toc/2405-8440Test

الوصول الحر: https://doaj.org/article/8e15da5995494e1b9144799f408f3421Test

المؤلفون: Jiang, Hao, Ryde, Ulf

المصدر: Dalton Transactions eSSENCE: The e-Science Collaboration. 52(26):9104-9120

مصطلحات موضوعية: Nitrogenase, N2 binding, QM/MM, DFT functionals, Naturvetenskap, Kemi, Teoretisk kemi, Natural Sciences, Chemical Sciences, Theoretical Chemistry

الوصول الحر: https://lup.lub.lu.se/record/cba6e297-67f4-4a81-95af-56406bf4417aTest
http://dx.doi.org/10.1039/d3dt00648dTest

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: Nguyen, Thien T., Le, Phong Q., Helminen, Jussi, Sipilä, Jussi

المساهمون: Department of Chemistry, Jussi Sipilä / Principal Investigator

مصطلحات موضوعية: 5-5 lignin model dimer, Oxidative coupling, NMR chemical shift, DFT functionals, GENERALIZED GRADIENT APPROXIMATION, CORRELATION-ENERGY, EXCHANGE, HYDRODEOXYGENATION, BEHAVIOR, SPECTRA, ACID, 116 Chemical sciences

وصف الملف: application/pdf

العلاقة: T. T. N. would like to thank the Erasmus Mundus Scholarship (Advanced Spectroscopy in Chemistry master program: 2009-2011) for the financial support.; Nguyen , T T , Le , P Q , Helminen , J & Sipilä , J 2021 , ' The H-1 and C-13 chemical shifts of 5-5 lignin model dimers : An evaluation of DFT functionals ' , Journal of Molecular Structure , vol. 1226 , 129300 . https://doi.org/10.1016/j.molstruc.2020.129300Test; 75697529-cc87-4d59-8e4c-0fa01dd5256b; http://hdl.handle.net/10138/354575Test; 000600569700007

الإتاحة: http://hdl.handle.net/10138/354575Test

المساهمون: Krylov, Anna [Univ. of Southern California, Los Angeles, CA (United States)]

المصدر: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

وصف الملف: Medium: ED; Size: 32 p.

الوصول الحر: http://www.osti.gov/scitech/servlets/purl/1332003Test

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

المؤلفون: Vinas Boström, Emil, Helmer, Pernilla, Werner, Philipp, Verdozzi, Claudio

المصدر: Physical Review Research. 1(1)

مصطلحات موضوعية: DFT functionals, electron-phonon interactions, Naturvetenskap, Fysik, Den kondenserade materiens fysik, Natural Sciences, Physical Sciences, Condensed Matter Physics

الوصول الحر: https://lup.lub.lu.se/record/062b6388-6ea2-408f-915f-09d571ede42dTest
http://dx.doi.org/10.1103/PhysRevResearch.1.013017Test

المؤلفون: Katarina Stanciakova (6663530), Jaap N. Louwen (8463942), Bert M. Weckhuysen (1317540), Rosa E. Bulo (1298262), Florian Göltl (1298265)

مصطلحات موضوعية: Biophysics, Biochemistry, Physiology, Inorganic Chemistry, Environmental Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, random phase approximation, molecular dynamics calculations, experimentally observed hydrophobicity, dft functionals lead, comparing dft energetics, ab initio <, two water molecules, protonated water dimer, density functionals water, reproduce relative stabilities, correctly capture covalent, protonated zeolites since, acidic zeolite ssz, adsorption energies vary, pbe functional without, mp2 calculations shows, different adsorption sites, one water molecule, purely siliceous zeolites, purely siliceous, protonation sites, correctly predicts, zeolite wall, zeolite catalysis

العلاقة: https://figshare.com/articles/journal_contribution/Understanding_Water_Zeolite_Interactions_On_the_Accuracy_of_Density_Functionals/16590008Test

الإتاحة: https://doi.org/10.1021/acs.jpcc.1c04270.s001Test

المؤلفون: Mingzhu Sheng (11538967), Filippo Silvestrini (11538970), Malgorzata Biczysko (1306743), Cristina Puzzarini (547103)

مصطلحات موضوعية: Biophysics, Biochemistry, Physiology, Pharmacology, Biotechnology, Evolutionary Biology, Sociology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, – h ···, ζ basis set, sized flexible biomolecules, simulate ir spectra, significant corrections beyond, mp2 , mean absolute error, best overall agreement, accurate results stand, pvtz anharmonic corrections, cv )< sup, combining ccsd ­(, best performing double, benchmarking selected hybrid, accurate equilibrium structures, corrected dft functionals, vibrational perturbation theory, harmonic vibrational wavenumbers, ccsd ­(, vibrational wavenumbers

العلاقة: https://figshare.com/articles/journal_contribution/Structural_and_Vibrational_Properties_of_Amino_Acids_from_Composite_Schemes_and_Double-Hybrid_DFT_Hydrogen_Bonding_in_Serine_as_a_Test_Case/16775029Test

الإتاحة: https://doi.org/10.1021/acs.jpca.1c06993.s001Test

المؤلفون: Wan-Lu Li (1412359), Christianna N. Lininger (11173279), Kaixuan Chen (7465976), Valerie Vaissier Welborn (9027797), Elliot Rossomme (11173282), Alexis T. Bell (1391299), Martin Head-Gordon (588951), Teresa Head-Gordon (212730)

مصطلحات موضوعية: Biophysics, Cell Biology, Infectious Diseases, Computational Biology, Environmental Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, metal surface strain trends, NVT, NPT, B 97M, B 97M DFT functionals, surface science experiments, RPBE, binding enthalpies, CO binding trends, Electrocatalytic Metal Surfaces

العلاقة: https://figshare.com/articles/journal_contribution/Critical_Role_of_Thermal_Fluctuations_for_CO_Binding_on_Electrocatalytic_Metal_Surfaces/15040174Test

الإتاحة: https://doi.org/10.1021/jacsau.1c00300.s001Test