The distinct experimentally observed regiochemistries of the reactions between mesoionic munchnones and beta-nitrostyrenes or phenylacetylene are shown by DFT/BDA/ETS-NOCV analyses of the transition states to be dominated by steric and reactant reorganization factors, rather than the orbital overlap con...
How to Approach This BookExamples of DFT in ActionThe Schrdinger EquationDensity Functional Theory—From Wave Functions to Electron DensityExchange–Correlation FunctionalThe Quantum Chemistry TouristWhat Can DFT Not Do?Density Functional Theory in Other FieldsHow to Approach This Book (Revisited)...
The separation between the 3B1 and 1A1 states of Ni(O2) is computed using density functional theory (DFT), internally contracted multireference configuration interaction with the multireference analogue of the Davidson correction (IC-MRCI+Q), and coupled-cluster with single and double (and perturba...
Electron Charge Density: A Clue from Quantum Chemistry for Quantum Foundations Article 30 June 2021 On the connections between the quantum theory of atoms in molecules (QTAIM) and density functional theory (DFT): a letter from Richard F. W. Bader to Lou Massa Article 09 May 2017 Seven...
FDFTFrozen Density Functional Theory(chemistry) Copyright 1988-2018AcronymFinder.com, All rights reserved. Suggest new definition Want to thank TFD for its existence?Tell a friend about us, add a link to this page, or visitthe webmaster's page for free fun content. ...
Besides N(2), What Is the Most Stable Molecule Composed Only of Nitrogen Atoms? Polynitrogen molecules have been studied systematically at high levels of ab initio and density functional theory (DFT). Besides N(2), the thermodynamicall... MN Glukhovtsev,H Jiao,PR Schleyer - 《Inorganic ...
DFT study of inner-sphere electron transfer in a gas-phase SN2 reaction at the saturated carbon Moreover, the amount of transferred electron density is related to the electronegativity of the halogen atom. Two parameters in the electron transfer theory... YM Xing,XF Xu,L Chen,... - 《Physi...
We present a detailed analysis of stability and voltages of Li insertion in anatase using screened-exchange hybrid DFT calculations. Li insertion is studied for a range of compositions in LixTiO2 with 0⩽x⩽1. Our calculations indicate that while tetragonal LiTiO2 exhibits a smaller binding ene...
We apply the long-range correction (LC) scheme for exchange functionals of density functional theory to time-dependent density functional theory (TDDFT) an... Y Tawada,T Tsuneda,S Yanagisawa,... - 《Journal of Chemical Physics》 被引量: 1522发表: 2004年 Natural product synthesis using multic...
Moreover, researchers have been able to modulate the structure of In2O3 and employ it as a support for other metals, thereby enhancing the adsorption and activation properties of the reactant gases [64]. Ye and his colleagues carried out DFT calculations on the adsorption configurations and ...