Tests of second-generation and third-generation density functionals for thermochemical kinetics
We report tests of second-and third-generation density functionals, for pure density
functional theory (DFT) and hybrid DFT, against the BH6 representative barrier height …
functional theory (DFT) and hybrid DFT, against the BH6 representative barrier height …
Dispersion corrections essential for the study of chemical reactivity in fullerenes
In a previous paper (J. Phys. Chem. A 2009, 113, 9721), we analyzed theoretically the
Diels− Alder cycloaddition between cyclopentadiene and C60 for which experimental results …
Diels− Alder cycloaddition between cyclopentadiene and C60 for which experimental results …
Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si)
To obtain a set of consistent benchmark potential energy surfaces (PES) for the two
archetypal nucleophilic substitution reactions of the chloride anion at carbon in …
archetypal nucleophilic substitution reactions of the chloride anion at carbon in …
An improved B3LYP method in the calculation of organic thermochemistry and reactivity
L Lu, H Hu, H Hou, B Wang - Computational and Theoretical Chemistry, 2013 - Elsevier
The B3LYP hybrid density functional has been used for decades but its three empirical
parameters were copied straightforwardly from the B3PW91 functional. We found that the …
parameters were copied straightforwardly from the B3PW91 functional. We found that the …
Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods
We have carried out a detailed evaluation of the performance of all classes of density
functional theory (DFT) for describing the potential energy surface (PES) of a wide range of …
functional theory (DFT) for describing the potential energy surface (PES) of a wide range of …
E2 and SN2 Reactions of X− + CH3CH2X (X = F, Cl); an ab Initio and DFT Benchmark Study
We have computed consistent benchmark potential energy surfaces (PESs) for the anti-E2,
syn-E2, and SN2 pathways of X−+ CH3CH2X with X= F and Cl. This benchmark has been …
syn-E2, and SN2 pathways of X−+ CH3CH2X with X= F and Cl. This benchmark has been …
Computational Mechanistic Study on Cp*Ir Complex-Mediated Acceptorless Alcohol Dehydrogenation: Bifunctional Hydrogen Transfer vs β-H Elimination
H Li, G Lu, J Jiang, F Huang, ZX Wang - Organometallics, 2011 - ACS Publications
There has been an increasing interest in developing efficient AAD (acceptorless alcohol
dehydrogenation) catalysts, because of their potential applications in atom economic …
dehydrogenation) catalysts, because of their potential applications in atom economic …
High-temperature mid-IR absorption spectra and reaction kinetics of 1, 3-dioxolane
Cyclic saturated ethers are proposed as alternative fuels for future sustainability. In
particular, dioxolanes have been identified as promising biofuel candidates. However …
particular, dioxolanes have been identified as promising biofuel candidates. However …
Simulation studies of the Cl−+ CH3I SN2 nucleophilic substitution reaction: comparison with ion imaging experiments
J Zhang, U Lourderaj, R Sun, J Mikosch… - The Journal of …, 2013 - pubs.aip.org
, ion imaging experiments were used to study the Cl−+ CH 3 I→ ClCH 3+ I− reaction at
collision energies E rel of 0.39, 0.76, 1.07, and 1.9 eV. For the work reported here MP2 …
collision energies E rel of 0.39, 0.76, 1.07, and 1.9 eV. For the work reported here MP2 …
Ground and Low-Lying States of Cu2+−H2O. A Difficult Case for Density Functional Methods
The ground and low-lying states of Cu2+− H2O have been studied using different density
functional and post-Hartree− Fock methods. CCSD (T) results indicate that Cu2+− H2O has …
functional and post-Hartree− Fock methods. CCSD (T) results indicate that Cu2+− H2O has …