The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights.
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Reactions of simple and peptidic alpha-carboxylate radical anions with dioxygen in the gas phase.Kinetics and quantitative structure-activity relationship study on the degradation reaction from perfluorooctanoic acid to trifluoroacetic acid.Reactive scattering of H2 from Cu(100): comparison of dynamics calculations based on the specific reaction parameter approach to density functional theory with experiment.Benchmark tests and spin adaptation for the particle-particle random phase approximation.Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights.Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry.Concerted hydrogen atom and electron transfer mechanism for catalysis by lysine-specific demethylase.Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors.Quantitative Structure-Activity Relationships Study on the Rate Constants of Polychlorinated Dibenzo-p-Dioxins with OH RadicalOptimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters.Mechanistic Insights into the Aerobic Cu(I)-Catalyzed Cross-Coupling of S-Acyl Thiosalicylamide Thiol Esters and Boronic Acids.Barrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice-Ramsperger-Kassel theory.Computational approaches to the chemical conversion of carbon dioxide.SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals.Quantum and classical dynamics of reactive scattering of H2 from metal surfaces.Why are GGAs so accurate for reaction kinetics on surfaces? Systematic comparison of hybrid vs. nonhybrid DFT for representative reactions.Multi-level quantum mechanics theories and molecular mechanics study of the double-inversion mechanism of the F- + CH3I reaction in aqueous solution.Accurate barrier heights using diffusion Monte Carlo.Assessing How Correlated Molecular Orbital Calculations Can Perform versus Kohn-Sham DFT: Barrier Heights/Isomerizations.Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties.The effect of the exchange-correlation functional on H2 dissociation on Ru(0001).Ionization potential optimized double-hybrid density functional approximations.A multi-level quantum mechanics and molecular mechanics study of SN2 reaction at nitrogen: NH2Cl + OH(-) in aqueous solution.Methane dissociation on Pt(111): Searching for a specific reaction parameter density functional.A computational study of the interaction between dopamine and DNA/RNA nucleosides.Multi-level Quantum Mechanics and Molecular Mechanics Study of Ring Opening Process of Guanine Damage by Hydroxyl Radical in Aqueous Solution.Evaluating the electronic structure of formal LnII ions in LnII(C5H4SiMe3)31- using XANES spectroscopy and DFT calculationsAb initio based potential energy surface and kinetics study of the OH + NH3 hydrogen abstraction reaction.Benchmark results for empirical post-GGA functionals: difficult exchange problems and independent tests.Orbital optimized double-hybrid density functionals.Theoretical aspects of hydrolysis of peptide bonds by zinc metalloenzymes.Using distonic radical ions to probe the chemistry of key combustion intermediates: the case of the benzoxyl radical anion.A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0.Excited State Trends in Bidirectionally Expanded Closed-Shell PAH and PANH Anions.Toward the laboratory identification of the not-so-simple NS2 neutral and anion isomers.Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules.Structures and formation mechanisms of aquo/hydroxo oligomeric beryllium in aqueous solution: a density functional theory study.Nanodusty plasma chemistry: a mechanistic and variational transition state theory study of the initial steps of silyl anion-silane and silylene anion-silane polymerization reactions.Chemically accurate simulation of a prototypical surface reaction: H2 dissociation on Cu(111).Short-range second order screened exchange correction to RPA correlation energies.
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P2860
The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights.
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年論文
@yue
2009年論文
@zh-hant
2009年論文
@zh-hk
2009年論文
@zh-mo
2009年論文
@zh-tw
2009年论文
@wuu
2009年论文
@zh
2009年论文
@zh-cn
name
The DBH24/08 Database and Its ...... ical Reaction Barrier Heights.
@ast
The DBH24/08 Database and Its ...... ical Reaction Barrier Heights.
@en
type
label
The DBH24/08 Database and Its ...... ical Reaction Barrier Heights.
@ast
The DBH24/08 Database and Its ...... ical Reaction Barrier Heights.
@en
prefLabel
The DBH24/08 Database and Its ...... ical Reaction Barrier Heights.
@ast
The DBH24/08 Database and Its ...... ical Reaction Barrier Heights.
@en
P356
P1476
The DBH24/08 Database and Its ...... ical Reaction Barrier Heights.
@en
P2093
P304
P356
10.1021/CT800568M
P577
2009-03-23T00:00:00Z