Computational And Theoretical Chemistry

Novel nitrogen-doped Au-embedded graphene single-atom catalysts for acetylene hydrochlorination: A density functional theory study

Citric acid: A promising copper scavenger

Excited state dynamics initiated by an electromagnetic field within the Variational Multi-Configurational Gaussian (vMCG) method

Electronic structure of merocyanine dyes derived from 3H-indole and malononitrile in the ground and excited states: DFT/TD-DFT analysis

A XMS-CASPT2 non-adiabatic dynamics study on pyrrole

Computational study on the mechanism and kinetics of NO3-initiated atmosphere oxidation of vinyl acetate

Application of singular value decomposition to the inter-fragment interaction energy analysis for ligand screening

A computational study on interactions of Ni- and Pt-doped boron nitride nano tubes with NH < sub > 3 in presence and absence of electric fields

A DFT study on second-order NLO properties of bis-cyclometalated Iridium (III) complexes with chelating dicarbene auxiliary ligands

Quantum chemical predictions of aqueous pK(a) values for OH groups of some alpha-hydroxycarboxylic acids based on ab initio and DFT calculations