Index of Keywords


Theoretical Investigation CrO2 as a Spin-Polarized Material

Effect of doping on the radial breathing mode of carbon nanotubes

The Quantum Confinement Effect on the Adsorption and Reaction of Aliphatic and Aromatic Hydrocarbons on ‘Nano Reactor’ ZSM-5 Zeolite: A Newly Developed Density Functional Theory (DFT) Investigation

Transition from exo to endo Cu absorption in SinCu clusters: A Genetic Algorithms Density Functional Theory (DFT) Study

Modeling of Electronic Transport in Molecular Devices

Spin Dependent Transport in Carbon Nanostructures

Ab initio investigation of Graphene Based Systems

Electronic Properties and Transitions States involved in the Pyrrole Oligomerization

Microkinetic Study of Oxygenate and Hydrocarbon Formation from Syngas on Rhodium and Cobalt Surfaces: Effect of Site Structure on Catalytic Cycles

Density Functional Theory calculations of the ferroelectric poly(vinylidene fluoride-trifluoroethylene) and poly(vinylidene fluoride-chlorotrifluoroethylene) copolymers

Moisture Assisted Electron Transport in Si-C Nanotubes: an ab-initio study

Controlling Oxidation Reaction on Platinum by Spin Manipulation

Computational Studies on Mechanisms for the Organocatalytic Depolymerization of Poly(ethylene) Terephthalate

Role of special sites on the selective activation of C-H and C-C bonds by nanoparticles: Ru13 as a test-case

Understanding Ru/CNT interactions: A rational design of Ru nanocatalysts

dft calculations

(Salen)Mn(III) Compound as a Nonpeptidyl Mimic of Catalase: Theoretical Study of the Reaction Mechanism and Comparison with (Salen)Mn Catalyzed Epoxidation Activities


Linear scaling techniques for first-principle calculations of large nanowire devices


A Unified View of Drain Current Models for Undoped Double-Gate SOI MOSFETs

New Technology: DG Controller for Intelligent Hybrid-Renewable Generation Dispatch to Smart-Grid


A Physics-Based Compact Model for Nano-Scale DG and FD/SOI MOSFETs