Predicting Stability Constants for Uranyl Complexes Using Density Functional Theory

The photochemistry of transition metal complexes using density functional theory.

The use of density functional theory (DFT) and time-dependent DFT (TD-DFT) to study the photochemistry of metal complexes is becoming increasingly important among chemists. Computational methods provide unique information on the electronic nature of excited states and their atomic structure, integrating spectroscopy observations on transient species and excited-state dynamics. In this contribut...

Magnetic coupling constants for MnO as calculated using hybrid density functional theory

The properties of MnO have been calculated using generalised gradient approximation (GGA-) and hybrid (h-) density functional theory (DFT), specifically variants of the popular PBE and PBESol exchange–correlation functionals. The GGA approaches are shown to be poor at reproducing experimental magnetic coupling constants and rhombohedral structural distortions, with the PBESol functional perform...

Elastic constants of -eucryptite studied by density functional theory

Badri Narayanan,1 Ivar E. Reimanis,1 Edwin R. Fuller, Jr.,2 and Cristian V. Ciobanu3,* 1Department of Metallurgy & Materials Engineering, Colorado School of Mines, Golden, Colorado 80401, USA 2Ceramics Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA 3Division of Engineering, Colorado School of Mines, Golden, Colorado 80401, USA Received 2 January 2010...

Density functional explorations of quadrupole coupling constants for BN, BP, AlN, and AlP graphene–like structures

Stabilizations and atomic level quadrupole coupling constant (CQ) properties have been investigated for graphene–like monolayers (G–monolayers) of boron nitride (BN), boron phosphide (BP), aluminum nitride (AlN), and aluminum phosphide (AlP) structures. To this aim, density functional theory (DFT) calculations have been performed to optimize the model structures and also to evaluate the CQ para...

Density Functional Theory and Time-Dependent Density Functional Theory Studies of Copper and Silver Cation Complexes