Index of Keywords

density functional approximation

DFT Calculation of interaction energies in model alanine and valine using different Basis sets

density functional calculations

Raman study and DFT calculations of amino acids

density functional theory

Ab initio Molecular Dynamics Simulations of Aluminum Ion Solvation in Water Clusters

Theoretical Investigations of Diffusion and Clustering in Semiconductors

11-cis-Retinal Protonated Schiff Base: The effect of environment and solvent on the chromophore of rhodopsin

The Structures of Carbon Nanotubes in their Pristine and Oxidized Form: A quantum chemical model study

A Comparative Theoretical Study of Carbon and Boron-Nitride Single-wall Nanotubes

Electron Energy-Loss Spectroscopy: Measuring Optical Properties at the Nanometre Scale

Fast Density-Functional-Theory Calculation With Q-Chem Program

Influence of His-195 on the nitrogenase FeMo-cofactor activity

A Kinetic Study of the MOCVD of GaN

A Multiscale investigation of the influence of surface morphology on thin films CVD deposition

Characterization of Different Surfaces Morphology in Heterogeneous Catalyst

Theoretical Investigation CrO2 as a Spin-Polarized Material

A Mechanistic Investigation on 1,5- to 2,6-Dimethylnaphthalene Isomerization Catalyzed by Acidic Beta Zeolite: An ONIOM Study with a Newly Developed Density Functional Theory

Comparing the Stabilities of Nanoclusters and Cluster-Based Materials: Alkali Halides and the First Row Element Compounds

Characterizing the Oxygen Reduction Reaction for the Proton Exchange Fuel Cell with with Novel Nanotechnology-based Catalyst Supports

Comparing the Effect of 2nd Row Dopants on the Carbon Support to improve Pt Catalytic Activity and Durability

Novel first-principle simulations of 3D atomistic structure

Tailoring Molecular Devices for its Electronic Properties