Computational and Theoretical Chemistry

Influence of charge state and active site structure of tetrahedral copper and silver clusters on the methane activation

First-principle studies on the gas phase OH-initiated oxidation of O-toluidine

Computational study of electronic and optical properties of p-group atomic adsorption on α-Al2O3 (0001)

Spectroscopic, vibrational and structural properties analysis of CaXen (n = 1–4) clusters

The effect of electric fields in methane hydrate growth and dissociation: A molecular dynamics simulation

Multicenter Bonding in s-Block Metals: An Insight from Theory

The damped Ehrenfest (D-Eh) method: Application to non-adiabatic reaction paths

Improvement of antioxidative activity of resveratrol by calix[4]arene-like tetramer: A theoretical study

Dibenzo-p-dioxin. Twisted and puckered excited state molecular geometries

Introduction of polar or nonpolar groups at the hydroquinone units can lead to the destruction of the columnar structure of Pillar[5]arenes

Molecular motors with high quantum efficiency and visible-light responsiveness: Meeting two challenges in one design

First-principles studies on the doping effect of Nin−1TM (n = 13, 19, 55)

Quantum Chemical Study on Gas-phase Oligomerization in AlGaN MOCVD Growth

Theoretical study on adsorption characteristics and environmental effects of dimetridazole on TiO2 surface

Hydrogen bonding interaction of N5H with water: A first principle calculations

Structural and electronic properties of nanosize semiconductor CeSin0/- (n=4–20)material: A double-hybrid density functional theory investigation

Theoretical study on the gas phase reaction of methyl chavicol with hydroxyl radical

Structures, metallophilic interactions and electronic excitation energy of linear metal chain complexes PdmPtn[PH2(CH2PH)m+n-2CH2PH2]3, a theoretical investigation