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1دورية أكاديمية
المؤلفون: Yu Song, Xiaoming Shi, Dan Li, Jing Wang, Houbing Huang
المصدر: Journal of Advanced Dielectrics, Vol 14, Iss 02 (2024)
مصطلحات موضوعية: BaTiO3–PbZrO3–PbTiO3, piezoelectric properties, free energy barrier, thermodynamic calculation, Landau–Devonshire theory, Electricity, QC501-721
وصف الملف: electronic resource
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2دورية أكاديمية
المؤلفون: Bartoš Ladislav, Menon Anant K., Vácha Robert
المصدر: Structure
مصطلحات موضوعية: flip-flop rate, free energy barrier, hydrophilic groove, insertase, membrane defect, molecular dynamics, scramblase
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3دورية أكاديمية
المؤلفون: Szczepaniak, Malwina, Iglesias-Bexiga, Manuel, Cerminara, Michele, Sadqi, Mourad, de Medina, Celia Sanchez, Martinez, Jose C, Luque, Irene, Muñoz, Victor
المصدر: Proceedings of the National Academy of Sciences of the United States of America. 116(17)
مصطلحات موضوعية: Biological Sciences, Bioinformatics and Computational Biology, Amino Acid Sequence, Kinetics, Protein Folding, Proteins, Thermodynamics, WW Domains, protein folding, rate theory, rate prefactor, folding mechanisms, free-energy barrier
وصف الملف: application/pdf
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4دورية أكاديمية
المؤلفون: Mao-Yuan Huang, Qiang Lyu, Szu-Chia Chien, Li-Chiang Lin
مصطلحات موضوعية: Biochemistry, Microbiology, Cell Biology, Space Science, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, pld alone may, newly developed algorithm, g ., hexagon, free energy barrier, also prevalently exist, remove boric acid, boric acid molecules, boron removal capability, produce clean water, feature hexagonal pores, effective boron removal, diverse pore shapes, promising membrane materials, boron removal performance, reverse osmosis membranes, boric acid, boron removal, reverse osmosis, pore shapes, hexagonal pore, triangular pores, effective membranes
الإتاحة: https://doi.org/10.1021/acs.jpcc.3c04901.s001Test
https://figshare.com/articles/journal_contribution/Design_of_Nanoporous_Materials_as_Reverse_Osmosis_Membranes_for_Boron_Removal_Pore_Shape_Matters/24470200Test -
5دورية أكاديمية
المؤلفون: Xiaoliang Pan, Richard Van, Jingzhi Pu, Kwangho Nam, Yuezhi Mao, Yihan Shao
مصطلحات موضوعية: Biophysics, Biochemistry, Sociology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, free energy contributions, enzyme mechanistic studies, ab initio <, reaction free energy, chorismate mutase reaction, individual residue contributions, free energy barrier, reaction coordinate, readily obtained, mutant design, highly desirable, enzymatic reactions
الإتاحة: https://doi.org/10.1021/acs.jctc.3c00973.s001Test
https://figshare.com/articles/journal_contribution/Free_Energy_Profile_Decomposition_Analysis_for_QM_MM_Simulations_of_Enzymatic_Reactions/24538964Test -
6دورية أكاديمية
مصطلحات موضوعية: Biochemistry, Sociology, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, free energy barrier, clean energy economy, 27 ev ), alkali metal cations, 2 sub, 66 ev, theoretical studies, still missing, sphere interface, reduction reaction, promising technology, overall performance, numerous efforts, mechanistic understanding, k cations, interfacial cations, hydrogen evolution, highly controversial, growth sampling, electrolyte ions, electrochemical interface
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7دورية أكاديمية
مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Molecular Biology, Cancer, Computational Biology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, water splitting via, water molecules near, free energy barrier, enhanced sampling methods, copper – 2, natural bond orbital, density functional theory, > sub >)–, higher kinetic barrier, higher free energy, electron transfer process, electron transfer mechanism, proton transfer requires, proton transfer process, hydroxide transfer requires, peroxide bond formation, >- bishydroxo complex, electron density, >- bishydroxo
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8دورية أكاديمية
المؤلفون: Deliang Chen, Yibao Li, Xun Li, Tor Savidge, Yiping Qian, Xiaolin Fan
المصدر: Arabian Journal of Chemistry, Vol 15, Iss 2, Pp 103611- (2022)
مصطلحات موضوعية: Enzyme catalysis, Biophysics, Free energy barrier reduction, Theoretical derivation, Noncovalent interaction, Charge alteration, Chemistry, QD1-999
وصف الملف: electronic resource
العلاقة: http://www.sciencedirect.com/science/article/pii/S1878535221006262Test; https://doaj.org/toc/1878-5352Test
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9دورية أكاديمية
المؤلفون: Mark A. Maskeri (11998131), Anthony J. Fernandes (14272766), Giovanni Di Mauro (4245193), Nuno Maulide (1393489), K. N. Houk (1247004)
مصطلحات موضوعية: Biophysics, Biochemistry, Infectious Diseases, Virology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, taming keteniminium reactivity, surprisingly small difference, maulide group demonstrated, free energy barrier, type rearrangement rather, two intramolecular reactions, steering reaction pathways, experimental investigations probe, type reaction, experimental investigation, expected intramolecular, unexpected propensity, seeking insights, previous results, observed claisen, nitrogen analogues, historically expected, computational predictions, calculations revealed
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10دورية أكاديمية
المؤلفون: Yankun Zhang, Fenji Li, Cuicui Yang, Guojian Peng, Guowei Wang, Futing Xia
المصدر: Catalysts; Volume 12; Issue 6; Pages: 648
مصطلحات موضوعية: HCN, catalytic hydrolysis, density functional theory, Gibbs free energy barrier, Cu-ZSM-5
وصف الملف: application/pdf
العلاقة: Computational Catalysis; https://dx.doi.org/10.3390/catal12060648Test