Computational Investigation of the Geometrical and Electronic Structures of VGen–/0 (n = 1–4) Clusters by Density Functional Theory and Multiconfigurational …
Density functional theory and the multiconfigurational CASSCF/CASPT2 method have been
employed to study the low-lying states of VGe n–/0 (n= 1–4) clusters. For VGe–/0 and VGe2 …
employed to study the low-lying states of VGe n–/0 (n= 1–4) clusters. For VGe–/0 and VGe2 …
Quantum Chemical Study of the Low-Lying Electronic States of VSi3–/0 Clusters and Interpretation of the Anion Photoelectron Spectrum
The geometrical and electronic structures of VSi3–/0 clusters have been investigated with
the DFT, CCSD (T), and CASSCF/CASPT2 methods. The results showed that the suitable …
the DFT, CCSD (T), and CASSCF/CASPT2 methods. The results showed that the suitable …
A new interpretation of the photoelectron spectrum of VSi4− cluster by density functional theory and multiconfigurational CASSCF/CASPT2 calculations
The geometrical and electronic structures of the low-lying states of VSi 4−/0 clusters as
computed with the density functional theory and the multiconfigurational CASSCF/CASPT2 …
computed with the density functional theory and the multiconfigurational CASSCF/CASPT2 …
[HTML][HTML] Photoelectron spectra of early 3d-transition metal dioxide molecular anions from GW calculations
Photoelectron spectra of early 3d-transition metal dioxide anions, Sc O 2−, Ti O 2−, VO
2−, Cr O 2−, and Mn O 2−, are calculated using semilocal and hybrid density functional …
2−, Cr O 2−, and Mn O 2−, are calculated using semilocal and hybrid density functional …
Paramagnetic dioxovanadium (iv) molecules inside the channels of zeolite BEA–EPR screening of VO 2 reactivity toward small gas-phase molecules
Interaction of small gas-phase molecules (NO, N2O, O2, CO) with VO2 radicals inside the
channels of a dealuminated SiBEA zeolite was investigated by means of electron …
channels of a dealuminated SiBEA zeolite was investigated by means of electron …
Quantum chemical study of the geometrical and electronic structures of ScSi3−/0 clusters and assignment of the anion photoelectron spectra
The geometrical and electronic structures of ScSi 3−/0 clusters have been studied with the
B3LYP, CCSD (T), and CASPT2 methods. The ground state of the anionic cluster was …
B3LYP, CCSD (T), and CASPT2 methods. The ground state of the anionic cluster was …
The Dioxygen Complexes of VO2
O Hübner, HJ Himmel - Zeitschrift für anorganische und …, 2021 - Wiley Online Library
By matrix isolation in solid Ne and Kr, VO, VO2, and the complexes VO2 (O2) with one
superoxo ligand and VO2 (O2) 2 with one superoxo and one neutral dioxygen ligand, as …
superoxo ligand and VO2 (O2) 2 with one superoxo and one neutral dioxygen ligand, as …
Contributions of nearly-degenerate states to the photoelectron spectra of the vanadium dicarbide anion
LN Pham, MFA Hendrickx - The Journal of Physical Chemistry A, 2016 - ACS Publications
A theoretical study by using a wide variety of quantum chemical methods has been carried
out to investigate the nature of the ionization processes that are responsible for the …
out to investigate the nature of the ionization processes that are responsible for the …
Geometrical and Electronic Structures of MnS3–/0 Clusters from Computational Chemistry and Photoelectron Spectroscopy
The B3LYP functional and CASPT2 method have been applied to investigate the
geometrical and electronic structures of η2-(S2) MnS–/0, η2-(S3) Mn–/0, and MnS3–/0 …
geometrical and electronic structures of η2-(S2) MnS–/0, η2-(S3) Mn–/0, and MnS3–/0 …
Assignment of Electronic Bands in the Photoelectron Spectrum of the VO2– Anion
JB Kim, ML Weichman… - Journal of chemical theory …, 2014 - ACS Publications
Assignment of Electronic Bands in the Photoelectron Spectrum of the VO2– Anion | Journal of
Chemical Theory and Computation ACS ACS Publications C&EN CAS Find my institution Log …
Chemical Theory and Computation ACS ACS Publications C&EN CAS Find my institution Log …