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Nonlocal density functional theory as a practical tool in calculations on transition states and activation energies. Applications to elementary reaction steps in organic chemistry
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inferred← citeshttps://doi.org/10.1021/om960783qopenalex-snapshot
Density Functional Study of the [2+2]- and [2+3]-Cycloaddition Mechanisms for the Osmium-Catalyzed Dihydroxylation of Olefins
inferred← citeshttps://doi.org/10.1039/a606198bopenalex-snapshot
Density functional theory calculations of adsorption and reactivity of methanol at alumino-silicate Brønsted acid centres
inferred← citeshttps://doi.org/10.1039/a701165bopenalex-snapshot
Quadratic complete basis set ab initio and hybrid density functional theory studies of the stability of HNC, HCN, H2NCH and HNCH2, their isomerizations, and the hydrogen insertion reactions for HCN and HNC
inferred← citeshttps://doi.org/10.1039/a701964eopenalex-snapshot
Introductory Lecture Computer modelling as a technique in solid state chemistry
inferred← citeshttps://doi.org/10.1039/b108910mopenalex-snapshot
Analysis of the effect of changing the a0 parameter of the Becke3-LYP hybrid functional on the transition state geometries and energy barriers in a series of prototypical reactions
inferred← citeshttps://doi.org/10.1039/b212309fopenalex-snapshot
Theoretical studies on C–heteroatom bond formation via reductive elimination from group 10 M(PH 3 ) 2 (CH 3 )(X) species (X = CH 3 , NH 2 , OH, SH) and the determination of metal–X bond strengths using density functional theory
inferred← citeshttps://doi.org/10.1039/b402188fopenalex-snapshot
Re-evaluation of the Mn(salen) mediated epoxidation of alkenes by means of the B3LYP* density functionalElectronic supplementary information (ESI) available: Optimised geometries, bonding energies, final gradients, spin expectation values, and imaginary frequencies for transition states. See…
inferred← citeshttps://doi.org/10.1039/c1dt10271kopenalex-snapshot
Methyl iodide oxidative addition to [Rh(acac)(CO)(PPh3)]: an experimental and theoretical study of the stereochemistry of the products and the reaction mechanism
inferred← citeshttps://doi.org/10.1039/c3dt50310kopenalex-snapshot
Chemical and electrochemical oxidation of [Rh(β-diketonato)(CO)(P(OCH2)3CCH3)]: an experimental and DFT study
inferred← citeshttps://doi.org/10.1039/c4dt02614dopenalex-snapshot
Observed hydrolysis of fluorine substituted bis(β-diketonato)-dichlorotitanium( iv ) complexes
inferred← citeshttps://doi.org/10.1039/c5cp00104hopenalex-snapshot
Fragmentation mechanisms of cytosine, adenine and guanine ionized bases
inferred← citeshttps://doi.org/10.1039/c9cp01393hopenalex-snapshot
Spectroscopic and theoretical investigation of the [Fe 2 (bdt)(CO) 6 ] hydrogenase mimic and some catalyst intermediates
inferred← citeshttps://doi.org/10.1039/d1cp03718hopenalex-snapshot
The catalytic reaction mechanism of tyrosylprotein sulfotransferase-1
inferred← citeshttps://doi.org/10.1039/d1dt03169dopenalex-snapshot
Cu( ii ), Mn( ii ) and Zn( ii ) complexes of hydrazones with a quaternary ammonium moiety: synthesis, experimental and theoretical characterization and cytotoxic activity
inferred← citeshttps://doi.org/10.1039/p29950001223openalex-snapshot
DFT study of the Diels–Alder reactions between ethylene with buta-1,3-diene and cyclopentadiene
inferred← citeshttps://doi.org/10.1039/p29960002041openalex-snapshot
Theoretical study of the addition of alkyl and halogenoalkyl radicals to the ethylene double bond: a comparison between Hartree–Fock, perturbation theory and density functional theory
inferred← citeshttps://doi.org/10.1063/1.2198529openalex-snapshot
A dual-level approach to density-functional theory
inferred← citeshttps://doi.org/10.1063/1.2735592openalex-snapshot
Comparison of proton conduction in KTaO3 and SrZrO3
inferred← citeshttps://doi.org/10.1063/1.466129openalex-snapshot
A combined density functional and intrinsic reaction coordinate study on the ground state energy surface of H2CO
inferred← citeshttps://doi.org/10.1063/1.467144openalex-snapshot
Theoretical studies on structure, thermochemistry, vibrational spectroscopy, and other features of ZrX2−6 (X=F,Cl,Br,I): Coulombic energy in inorganic and organic hexahalogenozirconates
inferred← citeshttps://doi.org/10.1063/1.470801openalex-snapshot
Transition-state optimization using the divide-and-conquer method: Reaction of trans-2-butene with HF
inferred← citeshttps://doi.org/10.1063/1.471984openalex-snapshot
An investigation of the quantum chemical description of the ethylenic double bond in reactions. I. The electrophilic addition of hydrochloric acid to ethylene
inferred← citeshttps://doi.org/10.1063/1.474101openalex-snapshot
Distributions and averages of electron density parameters: Explaining the effects of gradient corrections
inferred← citeshttps://doi.org/10.1063/5.0149664openalex-snapshot
Mechanistic origins of methyl-driven Overhauser DNP
inferred← citeshttps://doi.org/10.1080/00268970701598063openalex-snapshot
The formulation and implementation of analytic energy gradients for periodic density functional calculations with STO/NAO Bloch basis set
inferred← citeshttps://doi.org/10.1080/01614949508006451openalex-snapshot
Concepts in Theoretical Heterogeneous Catalytic Reactivity
inferred← citeshttps://doi.org/10.1103/physrevb.52.2550openalex-snapshot
Application of generalized gradient approximations: The diamond–β-tin phase transition in Si and Ge
inferred← citeshttps://doi.org/10.1103/physrevb.53.4926openalex-snapshot
Potential-energy surface for H2 dissociation over Pd(100)
inferred← citeshttps://doi.org/10.1103/physrevb.54.5326openalex-snapshot
Cohesive energy of 3dtransition metals: Density functional theory atomic and bulk calculations
inferred← citeshttps://doi.org/10.1139/v09-136openalex-snapshot
A kinetic study of dimethyl sulfoxide reductase based on density functional theory
inferred← citeshttps://doi.org/10.1246/bcsj.74.2279openalex-snapshot
The Surface Reaction Mechanism on Al(111)
inferred← citeshttps://doi.org/10.2478/s11532-011-0137-0openalex-snapshot
Oxidative addition of methyl iodide to [Rh(PhCOCHCOPh)(CO)(P(OCH2)3CCH3)]: an experimental and computational study
inferred← citeshttps://doi.org/10.3390/computation8020052openalex-snapshot
Influence of Varying Functionalization on the Peroxidase Activity of Nickel(II)–Pyridine Macrocycle Catalysts: Mechanistic Insights from Density Functional Theory
inferred← citeshttps://doi.org/10.3390/min15070684openalex-snapshot
Pore Structure and Fractal Characteristics of the Permian Shales in Northeastern Sichuan Basin, China
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