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Items for "Density functional theory"

Effect of hydrostatic pressure on the crystal structure of sodium oxalate: X-ray diffraction study and ab initio simulations

Effect of hydrostatic pressures up to 8 GPa on the crystals of Na₂C₂O₄ (sp...

Keywords: Isosymmetric phase transition, Polymorphism, Density functional theory, Generalized gradient approximation, Powder diffraction structure analysis

03/2006 | Zeitschrift für Kristallographie, Oldenbourg Wissenschaftsverlag

Spectroscopic and theoretical approaches for studying radical reactions in class I ribonucleotide reductase

Ribonucleotide reductases (RNRs) catalyze the production of deoxyribonucleotides, which are essential for DNA synthesis and repair in all organisms...

Keywords: amino acid-based radicals, catalytic mechanism, Density functional theory, high-field EPR/ENDOR, hydrogen abstraction, ribonucleotide reductase

10/2005 | Biological Chemistry, Walter de Gruyter

First-principles calculation of vibrational frequencies for monoclinic tribismuth borate BiB₃O₆

Monoclinic BiB₃O₆ is an excellent nonlinear optical material with many advantages compared to other borate crystals...

Keywords: Tribismuth borate, First-principles, Density functional theory, Harmonic phononic frequency, Vibrational mode

09/2007 | Zeitschrift für Kristallographie, Oldenbourg Wissenschaftsverlag

DFT Studies on the Nature of Coadsorbates on SO₄^2-/Au(111)

Density Functional Theory (DFT) studies were performed on the adsorption of sulfate on Au(111). Focusing on the well-known (√3 × √7)R19.1º structure reported by various surface sensitive techniques, the coadsorption of H₃O⁺ and/or H₂O has been considered in different combinations...

Keywords: Density functional theory, Au(111) Surface, Sulfate Adsorption, Hydronium, Water

09/2007 | Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag

Theoretical Trends in Particle Size Effects for the Oxygen Reduction Reaction

A simple, first principles-based model of the oxygen reduction reaction (ORR) is used to determine ORR kinetics on the (111), (100), and (211) facets of eleven transition metals (Au, Ag, Pt, Pd, Ir, Cu, Rh, Ni, Ru, Co, Fe)...

Keywords: Density functional theory, Oxygen Reduction Reaction, Structure Sensitivity, Nanoparticles, Size effect