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Mechanism of benzene hydroxylation by high-valent bare Fe-IV=O2+: explicit electronic structure anal
Direct ab initio dynamics study of rate constants and kinetic isotope effects for C-2(A(3)Pi(u)) + C
Theoretical investigation on structures, stability and properties of [P, X, Y] (X=C, Si; Y?=?O, S) i
Molecular simulations study of ligand-release mechanism in an odorant-binding protein from the south
Investigation on Nonlinear Optical Properties of Foreign-atom Doping Boron Nitride Nanotube with Vac
(Super)alkali atoms interacting with the sigma electron cloud: a novel interaction mode triggers lar
DFT Study on Mechanism of N-Alkylation of Amino Derivatives with Primary Alcohols Catalyzed by Coppe
Molecular Dynamics Simulation Study on the Effect of Mutant(Met108-Leu108) on Interactions Between A
Origins of Selective C(sp(2))-H Activation Using Transition Metal Complexes with N,N-Bidentate Direc
Evaporation-induced Morphology Pattern of Triblock Copolymer A(5)B(10)C(5) in Thin Film: a Multibody
Introducing the Triangular Defect to Effectively Engineer the Wide Band Gap of Boron Nitride Nanorib
Theoretical Study on Mechanism of Cinchona Alkaloids Catalyzed Asymmetric Conjugate Addition of Dime
Multifunctional Polymer Mach-Zehnder Optical Switch/Filter Using Side-Coupled M X N Electrooptic Mic
A computational mechanistic study of pH-dependent alcohol dehydrogenation catalyzed by a novel [C,N]
Molecular simulations study of novel 1,4-dihydropyridines derivatives with a high selectivity for Ca
Hydrogen generation from alcohols (α-hydroxy carboxylic acids) and alcohol–ammonia coupling in aqueo
A First-PrinciplesInvestigation on the Effect of the Divacancy Defect on the Band Structures ofBoron
Theoretical investigation on the interaction of subnano platinum clusters with graphene using DFT me
Molecular chargetransfer via π–π interaction: an e？ectiveapproach to realize the half-metallicity an
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