Density functional theory for transition metals and transition metal chemistry

What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2with a Cu(I)-α-Ketocarboxylate

(2009) Stefan M. Huber et al.   Journal of Chemical Theory and Computation

The Ru−Hbpp Water Oxidation Catalyst

(2009) Fernando Bozoglian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First-principles study for low-spinLaCoO3with a structurally consistent HubbardU

(2009) Han Hsu et al.   PHYSICAL REVIEW B

Calculation of the lattice constant of solids with semilocal functionals

(2009) Philipp Haas et al.   PHYSICAL REVIEW B

Assessing the performance of recent density functionals for bulk solids

(2009) Gábor I. Csonka et al.   PHYSICAL REVIEW B

Electron-hole spectra created by adsorption on metals from density functional theory

(2009) Matthias Timmer et al.   PHYSICAL REVIEW B

Order-Nimplementation of exact exchange in extended insulating systems

(2009) Xifan Wu et al.   PHYSICAL REVIEW B

Theoretical Study of Early Steps in Corrosion of Pt and Pt/Co Alloy Electrodes

(2008) Feng Tian et al.   Journal of Physical Chemistry C

Electronic Structures of Manganese-Doped Rutile TiO2 from First Principles

(2008) G. Shao   Journal of Physical Chemistry C

2D-3D transition of gold cluster anions resolved

(2008) Mikael P. Johansson et al.   PHYSICAL REVIEW A

Assessing the Perdew-Burke-Ernzerhof exchange-correlation density functional revised for metallic bulk and surface systems

(2008) M. Ropo et al.   PHYSICAL REVIEW B

Nonempirical density functionals investigated for jellium: Spin-polarized surfaces, spherical clusters, and bulk linear response

(2008) Jianmin Tao et al.   PHYSICAL REVIEW B

Stability, structure, and electronic properties of chemisorbed oxygen and thin surface oxides on Ir(111)

(2008) Hong Zhang et al.   PHYSICAL REVIEW B

Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory

(2008) Judith Harl et al.   PHYSICAL REVIEW B

Built-in electric field assisted spin injection in Cr and Mnδ-layer doped AlN/GaN(0001) heterostructures from first principles

(2008) X. Y. Cui et al.   PHYSICAL REVIEW B

Lattice dynamics and thermal equation of state of platinum

(2008) Tao Sun et al.   PHYSICAL REVIEW B

Optical spectra of Si nanocrystallites: Bethe-Salpeter approach versus time-dependent density-functional theory

(2008) L. E. Ramos et al.   PHYSICAL REVIEW B

Comment on “More accurate generalized gradient approximation for solids”

(2008) Yan Zhao et al.   PHYSICAL REVIEW B

Relative stability, electronic structure, and magnetism of MnN and (Ga,Mn)N alloys

(2008) J. A. Chan et al.   PHYSICAL REVIEW B

CO∕Pt(111): GGA density functional study of site preference for adsorption

(2008) M. Alaei et al.   PHYSICAL REVIEW B

First-principles study of the geometric and electronic structure ofAu13clusters: Importance of the prism motif

(2008) Mathis Gruber et al.   PHYSICAL REVIEW B

Effect of surface site on the spin state of first-row transition metals adsorbed on MgO: Embedded cluster model and hybrid density functional theory calculations

(2008) Elizabeth Florez et al.   PHYSICAL REVIEW B

Fractional charge perspective on the band gap in density-functional theory

(2008) Aron J. Cohen et al.   PHYSICAL REVIEW B

CO oxidation on Pd(100) at technologically relevant pressure conditions: First-principles kinetic Monte Carlo study

(2008) Jutta Rogal et al.   PHYSICAL REVIEW B

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs

(2008) Stephan Lany et al.   PHYSICAL REVIEW B

H2S dissociation on the Fe(100) surface: An ab initio molecular dynamics study

(2008) Michelle J.S. Spencer et al.   SURFACE SCIENCE