Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries.
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The reaction of methyl peroxy and hydroxyl radicals as a major source of atmospheric methanolIsolation and evolution of labile sulfur allotropes via kinetic encapsulation in interactive porous networksThe Rich Tautomeric Behavior of Campestarenes.Negative ion properties of trans 2,2',6,6'-tetrafluoroazobenzene: Experiment and theory.The new competitive mechanism of hydrogen bonding interactions and transition process for the hydroxyphenyl imidazo [1, 2-a] pyridine in mixed liquid solution.Protonation of nickel-iron hydrogenase models proceeds after isomerization at nickel.Computational investigation of [FeFe]-hydrogenase models: characterization of singly and doubly protonated intermediates and mechanistic insights.Bis(μ-oxo) dicopper(III) species of the simplest peralkylated diamine: enhanced reactivity toward exogenous substrates.Anion-π interactions influence pK(a) valuesResolving apparent conflicts between theoretical and experimental models of phosphate monoester hydrolysisRedox behaviour of cymantrene Fischer carbene complexes in designing organometallic multi-tags.Anion recognition by uranyl-salophen derivatives as probed by infrared multiple photon dissociation spectroscopy and ab initio modeling.Measuring correlated electronic and vibrational spectral dynamics using line shapes in two-dimensional electronic-vibrational spectroscopy.Kinetics and mechanism of the reaction of perfluoro propyl vinyl ether (PPVE, C₃F₇OCH=CH₂) with OH: assessment of its fate in the atmosphere.The Competing Mechanisms of Phosphate Monoester Dianion HydrolysisFully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation.Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers.Kinetic isotope effects reveal early transition state of protein lysine methyltransferase SET8.Human DNMT1 transition state structure.Simulated Raman correlation spectroscopy for quantifying nucleic acid-silver compositesModels of the Ni-L and Ni-SIa States of the [NiFe]-Hydrogenase Active SiteBarrierless association of CF2 and dissociation of C2F4 by variational transition-state theory and system-specific quantum Rice-Ramsperger-Kassel theory.How Native and Alien Metal Cations Bind ATP: Implications for Lithium as a Therapeutic Agent.Concerted or stepwise: how much do free-energy landscapes tell us about the mechanisms of elimination reactions?Computational electrochemistry: prediction of liquid-phase reduction potentials.Hydrogenase Enzymes and Their Synthetic Models: The Role of Metal Hydrides.Improved Infrared Spectra Prediction by DFT from a New Experimental Database.Reaction of SO2 with OH in the atmosphere.Trimethylamine-N-oxide: its hydration structure, surface activity, and biological function, viewed by vibrational spectroscopy and molecular dynamics simulations.Uncertainty quantification for quantum chemical models of complex reaction networks.Computational study of H-abstraction reactions from CH3OCH2CH2Cl/CH3CH2OCH2CH2Cl by Cl atom and OH radical and fate of alkoxy radicals.An adaptive distance-based group contribution method for thermodynamic property prediction.Methanol dimer formation drastically enhances hydrogen abstraction from methanol by OH at low temperature.Impact of tunneling on hydrogen-migration of the n-propylperoxy radical.Tautomerization, acidity, basicity, and stability of cyanoform: a computational study.Physical properties and biological activities of hesperetin and naringenin in complex with methylated β-cyclodextrin.Theoretical study of the reactions of Criegee intermediates with ozone, alkylhydroperoxides, and carbon monoxide.Anharmonic Effects on Vibrational Spectra Intensities: Infrared, Raman, Vibrational Circular Dichroism, and Raman Optical ActivityThe role of imidazole in peptide cyclization by transesterification: parallels to the catalytic triads of serine proteases.thermocalc - a poor man's approach to computational thermochemistry.
P2860
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P2860
Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries.
description
2010 nî lūn-bûn
@nan
2010年の論文
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2010年学术文章
@wuu
2010年学术文章
@zh-cn
2010年学术文章
@zh-hans
2010年学术文章
@zh-my
2010年学术文章
@zh-sg
2010年學術文章
@yue
2010年學術文章
@zh
2010年學術文章
@zh-hant
name
Computational Thermochemistry: ...... Electronic Model Chemistries.
@ast
Computational Thermochemistry: ...... Electronic Model Chemistries.
@en
type
label
Computational Thermochemistry: ...... Electronic Model Chemistries.
@ast
Computational Thermochemistry: ...... Electronic Model Chemistries.
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prefLabel
Computational Thermochemistry: ...... Electronic Model Chemistries.
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Computational Thermochemistry: ...... Electronic Model Chemistries.
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P356
P1476
Computational Thermochemistry: ...... Electronic Model Chemistries.
@en
P2093
P304
P356
10.1021/CT100326H
P577
2010-08-20T00:00:00Z