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1دورية أكاديمية
المؤلفون: Meng-Han Tsai, Ying-Ting Lin
مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Biotechnology, Ecology, Cancer, Inorganic Chemistry, Hematology, Infectious Diseases, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, transition states associated, metabolized intermediate known, including proton transfer, frequency vibration mode, detoxify inorganic arsenic, v sup, iii sup, increasing energy barriers, five arsenicals reacting, arsenical toxicity previously, arsenic thiol adhesion, mol ), dma, arsenite, arsenate, energy barriers, arsenic ’, arsenic toxicity, arsenic binding
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2دورية أكاديمية
المؤلفون: Juan Wang, Mingzi Sun, Hongming Xu, Fengkun Hao, Qingbo Wa, Jianjun Su, Jingwen Zhou, Yunhao Wang, Jinli Yu, Penghui Zhang, Ruquan Ye, Shengqi Chu, Bolong Huang, Minhua Shao, Zhanxi Fan
مصطلحات موضوعية: Biochemistry, Genetics, Inorganic Chemistry, Computational Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, theoretical calculations suggest, situ studies reveal, large energy barriers, induce electronic modulations, formic acid due, neutral energy cycle, coordination environment engineering, 2 sub, 2 + sub, cu – n, cu active sites, cu coordination polymer, active sites, coordination environment, neutral conditions, analogous polymer, cu –, coordination polymers, coordination mode, coordination configuration, toward value, sustainable strategy, stronger selectivity, precisely regulate
الإتاحة: https://doi.org/10.1021/acsnano.3c12389.s001Test
https://figshare.com/articles/journal_contribution/Coordination_Environment_Engineering_of_Metal_Centers_in_Coordination_Polymers_for_Selective_Carbon_Dioxide_Electroreduction_toward_Multicarbon_Products/25265730Test -
3دورية أكاديمية
المؤلفون: Miroslav Brumovský, Daniel Tunega
مصطلحات موضوعية: Biophysics, Biochemistry, Evolutionary Biology, Infectious Diseases, Virology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, shown enhanced selectivity, experimentally observed selectivity, energy barriers correlated, ce dechlorination followed, structurally similar ces, ces ’ energy, >- dichloroelimination reactions, ce dechlorination reactions, zvi surface models, valent iron surface, fe sites adjacent, pce ), trichloroethene, >- dce ), reactive fe sites, fe sites compared, dechlorination reactions, valent iron, >- dce, fe sites, reactive lifetime, >- 1
الإتاحة: https://doi.org/10.1021/acs.jpcc.4c00865.s001Test
https://figshare.com/articles/journal_contribution/Reductive_Dechlorination_of_Chlorinated_Ethenes_at_the_Sulfidated_Zero-Valent_Iron_Surface_A_Mechanistic_DFT_Study/25308407Test -
4دورية أكاديمية
المؤلفون: Angy Liseth Dávalos, José David Rivera Echeverri, Denize C. Favaro, Ronaldo Junio de Oliveira, Gustavo Penteado Battesini Carretero, Caroline Lacerda, Iolanda Midea Cuccovia, Marcus Vinicius Cangussu Cardoso, Chuck S. Farah, Roberto Kopke Salinas
مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Molecular Biology, Biotechnology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, cell signaling pathways, native complex conformation, final native state, nt sup, ct sup, conformational selection mechanism, rigid complex, free state, terminal motif, terminal domain, random coil, preferentially binds, observations highlight, new drugs, lower temperatures, intrinsically dynamic, intimate relationship, intermolecular interactions, higher temperatures, flow fluorescence, favored intramolecular, energy barriers, easily surpassed
الإتاحة: https://doi.org/10.1021/acschembio.3c00649.s001Test
https://figshare.com/articles/journal_contribution/Uncovering_the_Association_Mechanism_between_Two_Intrinsically_Flexible_Proteins/25342709Test -
5دورية أكاديمية
المؤلفون: Yixun Jiang, Mingdong Yao, Haoran Niu, Wenrui Wang, Jiale He, Bin Qiao, Bingzhi Li, Min Dong, Wenhai Xiao, Yingjin Yuan
مصطلحات موضوعية: Biophysics, Biochemistry, Pharmacology, Environmental Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, type may contribute, sup >– sup, shorter nucleophilic distance, residue tyr70 plays, lower energy barriers, also sheds light, y70t single mutant, double mutant y70t, 5 ′- fda, 5 ′- clda, fluorinase organofluorine compounds, exhibit fluorination activity, fluoride versus chloride, g131s mutant, use chloride, wide application, unique enzyme, similar mechanism, quantum mechanics, organic molecule, key role, incorporate fluorine, highly important, halide ions
الإتاحة: https://doi.org/10.1021/acs.jafc.3c08185.s001Test
https://figshare.com/articles/journal_contribution/Enzyme_Engineering_Renders_Chlorinase_the_Activity_of_Fluorinase/24948378Test -
6دورية أكاديمية
المؤلفون: Miao Song, Jianming Cui, Colin Ophus, Jaewon Lee, Tianyu Yan, Kristen A. Fichthorn, Dongsheng Li
مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Biotechnology, Developmental Biology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, molecular dynamic simulations, au nanoparticles leads, specific twin configuration, along twin boundaries, find tensile strain, fold twinned nanoparticles, twin boundary energy, twin boundary migration, twin planes, lattice strain, total energy, fold twins, fold axis, energy barriers, two layers, surface rearrangement, subsequent detwinning, situ <, plane gliding, including surface, fully understood
الإتاحة: https://doi.org/10.1021/acs.nanolett.3c03788.s001Test
https://figshare.com/articles/journal_contribution/Uneven_Strain_Distribution_Induces_Consecutive_Dislocation_Slipping_Plane_Gliding_and_Subsequent_Detwinning_of_Penta-Twinned_Nanoparticles/25016045Test -
7دورية أكاديميةManipulating the Spin State of Co Sites in Metal–Organic Frameworks for Boosting CO 2 Photoreduction
المؤلفون: Kang Sun, Yan Huang, Qingyu Wang, Wendi Zhao, Xusheng Zheng, Jun Jiang, Hai-Long Jiang
مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Biotechnology, Ecology, Environmental Sciences not elsewhere classified, catalytic center plays, alleviating global energy, oac b, cn b, excellent photocatalytic co, catalytic co centers, reported mof photocatalysts, 2 sub, distinct spin states, photoreduction photocatalytic co, spin states, energy barriers, co species, co sites, boosting co, work underlines, stable zn, spin state, simple strategy, noble metal, largely overlooked, key descriptor, ideal platform, highest spin
الإتاحة: https://doi.org/10.1021/jacs.3c11446.s001Test
https://figshare.com/articles/journal_contribution/Manipulating_the_Spin_State_of_Co_Sites_in_Metal_Organic_Frameworks_for_Boosting_CO_sub_2_sub_Photoreduction/25076003Test -
8دورية أكاديمية
المؤلفون: Hiroaki Okada, Satoshi Maeda
مصطلحات موضوعية: Biophysics, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Information Systems not elsewhere classified, virtual experimental results, virtual computational results, numerical consideration utilizing, mol helps reduce, gibbs energy barriers, computational reactivity affected, assisted substrate optimization, informatics provide systematic, bayesian optimization, thoroughly validate, study explores, study employs, required experiments, recent advances, organic synthesis, consuming step, 20 kj
الإتاحة: https://doi.org/10.1021/acsomega.3c09066.s001Test
https://figshare.com/articles/journal_contribution/On_Accelerating_Substrate_Optimization_Using_Computational_Gibbs_Energy_Barriers_A_Numerical_Consideration_Utilizing_a_Computational_Data_Set/25107174Test -
9دورية أكاديمية
المؤلفون: Chen She, Shihuan Hong, Ning Song, Zhihui Zhao, Jiayao Li, Yaling Niu, Chunmei Li, Hongjun Dong
مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, selective crystal growth, oxygen generation reaction, hydrogen generation reaction, exploiting efficient catalysts, electrochemical redox processes, surface structural evolution, surface defect structure, surface alloying strategy, dissociation energy barriers, outstanding electrocatalytic activity, excellent electrocatalytic activity, density functional theory, 2 catalyst requires, 2 sub, electrocatalytic activity, surface defects, surface cocrystallization, current density, conversion energy, functional pd, work affords, typical paradigm, significant reduction, reduction process
الإتاحة: https://doi.org/10.1021/acs.inorgchem.3c04498.s001Test
https://figshare.com/articles/journal_contribution/In_Situ_Creation_of_Surface_Defects_on_Pd_NiPd_with_Core_shell_Hierarchical_Structure_Toward_Boosting_Electrocatalytic_Activity/25107344Test -
10دورية أكاديمية
المؤلفون: Pablo Lozano-Reis, Pablo Gamallo, Ramón Sayós, Francesc Illas
مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Evolutionary Biology, Sociology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, water formation step, low energy barriers, kinetic monte carlo, fold hollow sites, comprehensive density functional, potential good catalysts, nearly equivalent site, elementary reactions dominant, detailed multiscale study, chosen model consisting, 4 sub, 2 sub, high selective co, 3 sub, kmc simulations reveal, two 3, study includes, reactions prefer, one site, good option, → ch, usually neglected, results show
الإتاحة: https://doi.org/10.1021/acscatal.3c05336.s001Test
https://figshare.com/articles/journal_contribution/Comprehensive_Density_Functional_and_Kinetic_Monte_Carlo_Study_of_CO_sub_2_sub_Hydrogenation_on_a_Well-Defined_Ni_CeO_sub_2_sub_Model_Catalyst_Role_of_Eley_Rideal_Reactions/25111262Test