Density Functional Theory (DFT) Calculations
Abstract: Density functional theory calculations were carried out to investigate the adsorption
... Abstract: Density functional theory calculations were carried out to investigate the adsorption behaviors of dopamine (DPM) on the BN nanostructures in gas and solvent ...
13
Density functional theory calculations of adsorption induced surface stress changes
... earlier calculations gave ...EAM calculations and ...previous calculations; we should emphasise that, as previously remarked both by us and other authors, the precision of surface stress ...
25
Periodic density functional theory calculations of bulk and the (010) surface of goethite
... periodic density functional theory (DFT) calculations were performed on the mineral goethite and its (010) surface, using the Vienna Ab Initio Simulation Package ...Results: ...
16
Density functional theory calculations on graphene/α SiO2(0001) interface
... Conclusions In conclusion, DFT calculations were employed to study the graphene/a-SiO 2 (0001) interface with an oxygen-ter- minated SiO 2 surface. After geometry relaxation, a stable structure with a distance ...
6
Prediction of Thermodynamic Functions of Solvation by Dispersion Corrected Density Functional Theory Calculations
... Keywords: Solvation Gibbs energy; DFT-D; Vibrational frequencies; APFD; B97D3 ___________________________________________________________________________________ INTRODUCTION Solvation phenomena play a significant role ...
6
Spectroscopic investigation and density functional theory calculations of mercaptobenzothiazole and mercaptobenzimidazole ligands and their rhenium complexes
... The coordination chemistry of Re has been explored because of its use in radiopharmaceuticals. Rhenium radiopharmaceuticals are a class of therapeutic agents in which the biodistribution is determined by the size, charge ...
10
Density functional theory calculations on corrosion inhibitory action of five azlactones on mild steel
... Ionization energy is a fundamental descriptor of the chemical reactivity of atoms and molecules. High ionization energy indicates high stability and chemical inertness and small ionization energy indicates high ...
11
Density Functional Theory Calculations of Defect Formation Energies in (Th, Ce)O2 Mixed Oxides
... Our calculations predict that the Schottky 2 (SD2) defect exhibits the lowest in energy in the 2×2×2 supercell for ThO 2 , CeO 2 and (Th,Ce)O 2 . Using classical effective potential simulation, Cooper et al. found ...
8
Epitaxial molybdenum oxide grown on MO (110): LEED, STM, and density functional theory calculations
... of density functional theory 共 DFT 兲 calcula- tions, we show that a strained bulklike MoO 2 共 010 兲 “surface oxide” is in excellent agreement with the experi- mental ...DFT calculations to ...
7
Spin-Exchange and Magnetic Structure Analysis of Selected Magnetic Oxides by Density Functional Theory Calculations.
... DFT+U calculations as a function of U, it is generally found that the values of AFM spin-exchanges become smaller in magnitude with increasing ...DFT+U calculations with various U values, the relative ...
153
Density functional theory calculations for ethylene carbonate-based binary electrolyte mixtures in lithium ion batteries
... the density functional theory (DFT) is used to investigate the solvation of lithium ions in EC-based binary mixtures of non-aqueous electrolytes and to explain it at the molecular ...
20
Kohn Sham density functional theory calculations of non resonant and resonant X ray emission spectroscopy
... the calculations suggest a shift of opposite ...the calculations presented here is the nuclear ...perturbation theory to simulate the ...These calculations would not be expected to match the ...
8
Fast time dependent density functional theory calculations of the x ray absorption spectroscopy of large systems
... TDDFT calculations within the Tamm − Danco ff approximation of XAS at the K-edge can be signi fi cantly reduced while introducing a negligible additional error to the ...the calculations in the Davidson ...
8
Density functional theory calculations of the non resonant and resonant X ray emission spectroscopy of carbon fullerenes and nanotubes
... accurate X-ray emission spectra when the DFT calculation is performed with a SRC exchange-correlation functional [16]. These functionals were introduced 35 for the calculation of X-ray absorption spectra and ...
23
Effect of an Indole containing Pseudopeptide on Behavioral Despair Models in Mice: Supporting by Molecular Docking and Density Functional Theory Calculations
... ABSTRACT Aims: The study refers to application of a synthetic candidate containing an indole scaffold, 5f, in animal models of behavioral despair. Moreover, binding affinity and polarizability of 5f were calculated with ...
8
Studies On Structures, Vibrational Frequencies And First Order Hyperpolarizability Of O Chlorobenzoyl Chloride Based On Density Functional Theory Calculations
... *Corresponding author: [email protected] In the present investigation, the vibrational analysis of OCBC using the SQM force field method based on DFT calculation was presented. The infrared and Raman spectra of ...
7
Molecular structure, vibrational spectra and NMR analyses on two azopyridine ruthenium complexes using density functional theory calculations
... _____________________________________________________________________________________________ ABSTRACT RuCl 2 (Azpy) 2 and RuCl 2 (Nazpy) 2 are two bidentatesazopyridineruthénium(II) complexes that were characterized by ...
7
Valence States in CeVO4 and Ce0 5Bi0 5VO4 Probed by Density Functional Theory Calculations and X ray Photoemission Spectroscopy
... the calculations the dodecahedra, do not show this level of distortion, with minimum and maximum bond lengths of ...Earlier calculations using GGA methodologies have also failed to reproduce the full extent ...
37
Analysis of the Properties of Magnetic Solids by Density Functional Theory (DFT) Calculations.
... CHAPTER 1 General Introduction 1.1. Introduction Most of the interesting magnetic properties exhibited by magnetic solids are determined by the interactions between magnetic ions (e.g., transition-metal and rare-earth ...
112
Density-functional theory based calculations of spin-orbit interaction in ZnO
... the density func- tional theory In the real system, the simplified Hamiltonian mentioned before cannot describe correctly the effect of ...the density functional theory (DFT) based ...
89