The validity of hybrid and nonlocal DFT methods are tested on examples of systems which are difficult to model by way of quantum chemistry techniques. The electron affinities for the oxygen and fluorine atoms were calculated. The exothermicity, the barrier for the fluorine atom reaction with the hydrogen molecule, and the energy of the H–F bond and its distance were computed with DFT methods, as well as, with ROHF, MPn, and QCISD ~T! ab initio methods. The computations were performed by using various basis sets, with 6-311 11G(3d f ,3pd as the largest. The obtained results are compared with the experimental values. The results of the Becke3LYP hybrid method is in qualitative agreement with experimental results and in the majority of the c...
Sun et al. [J. Chem. Phys. 144, 191101 (2016)] suggested that common density functional approximatio...
In the past several decades, density functional theory (DFT) has evolved as a leading player across ...
Density functional theory (DFT) is a computational quantum mechanical modeling used in physics, chem...
The validity of hybrid and nonlocal DFT methods are tested on examples of systems which are difficul...
We develop and validate a density functional, XYG3, based on the adiabatic connection formalism and ...
We briefly present some of the most modern and outstanding non-conventional density-functional theor...
This thesis reports some quantum chemical calculations directed at elucidating principles useful fo...
Density functional theory (DFT) emerged in the last two decades as the most reliable tool for the de...
Hartree Fock (HF) and Density Functional Theory (DFT) have been commonly used to model chemical prob...
We present a critical analysis of the popular fragment-orbital density-functional theory (FO-DFT) sc...
abstractA direct ab initio dynamics study on the gas-phase reactions of atomic hydrogen with differe...
We present a number of near-exact, nonrelativistic, Born-Oppenheimer reference data sets for the par...
DFT calculations have been performed for all isomeric chlorofluoroethenes. The relative stabilities ...
A direct ab initio dynamics study on the gas-phase reactions of atomic hydrogen with different fluor...
Recent advances in electronic structure theory and the availability of high speed vector processors ...
Sun et al. [J. Chem. Phys. 144, 191101 (2016)] suggested that common density functional approximatio...
In the past several decades, density functional theory (DFT) has evolved as a leading player across ...
Density functional theory (DFT) is a computational quantum mechanical modeling used in physics, chem...
The validity of hybrid and nonlocal DFT methods are tested on examples of systems which are difficul...
We develop and validate a density functional, XYG3, based on the adiabatic connection formalism and ...
We briefly present some of the most modern and outstanding non-conventional density-functional theor...
This thesis reports some quantum chemical calculations directed at elucidating principles useful fo...
Density functional theory (DFT) emerged in the last two decades as the most reliable tool for the de...
Hartree Fock (HF) and Density Functional Theory (DFT) have been commonly used to model chemical prob...
We present a critical analysis of the popular fragment-orbital density-functional theory (FO-DFT) sc...
abstractA direct ab initio dynamics study on the gas-phase reactions of atomic hydrogen with differe...
We present a number of near-exact, nonrelativistic, Born-Oppenheimer reference data sets for the par...
DFT calculations have been performed for all isomeric chlorofluoroethenes. The relative stabilities ...
A direct ab initio dynamics study on the gas-phase reactions of atomic hydrogen with different fluor...
Recent advances in electronic structure theory and the availability of high speed vector processors ...
Sun et al. [J. Chem. Phys. 144, 191101 (2016)] suggested that common density functional approximatio...
In the past several decades, density functional theory (DFT) has evolved as a leading player across ...
Density functional theory (DFT) is a computational quantum mechanical modeling used in physics, chem...