(Q37634975)

21 August 2017

title

Density functional theory for transition metals and transition metal chemistry (English)

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density functional theory

21 August 2017

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1

Christopher J Cramer

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21 August 2017

Donald G Truhlar

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language of work or name

English

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publication date

21 October 2009

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Physical Chemistry Chemical Physics

21 August 2017

published in

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21 August 2017

volume

11

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21 August 2017

issue

46

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21 August 2017

page(s)

10757-10816

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Escaping the symmetry dilemma through a pair-density interpretation of spin-density functional theory.

21 August 2017

cites work

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Accurate and simple analytic representation of the electron-gas correlation energy

21 January 2018

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Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

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Density-functional approximation for the correlation energy of the inhomogeneous electron gas

21 January 2018

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

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Dynamical mean-field theory using Wannier functions: A flexible route to electronic structure calculations of strongly correlated materials

21 January 2018

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Li1.5La1.5MO6 (M = W 6+, Te 6+) as a new series of lithium-rich double perovskites for all-solid-state lithium-ion batteries

21 January 2018

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Mott transition of MnO under pressure: A comparison of correlated band theories

21 January 2018

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Self-interaction correction to density-functional approximations for many-electron systems

21 January 2018

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Good semiconductor band gaps with a modified local-density approximation

21 January 2018

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Quantum-size effects of interacting electrons and holes in semiconductor microcrystals with spherical shape

21 January 2018

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Effect of spatial nonlocality on the density functional band gap

21 January 2018

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Density-functional theory of macroscopic stress: Gradient-corrected calculations for crystalline Se.

21 January 2018

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Exchange holes in inhomogeneous systems: A coordinate-space model

21 January 2018

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Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals

21 January 2018

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Comment on “More accurate generalized gradient approximation for solids”

21 January 2018

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Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

21 January 2018

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Projector augmented-wave method

21 January 2018

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From ultrasoft pseudopotentials to the projector augmented-wave method

21 January 2018

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Special points for Brillouin-zone integrations

21 January 2018

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

21 January 2018

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The Ru-Hbpp water oxidation catalyst.

21 January 2018

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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

21 January 2018

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Molecular quantum well at theC60∕Au(111)interface

21 January 2018

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Band theory and Mott insulators: Hubbard U instead of Stoner I

21 January 2018

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Real-space grid implementation of the projector augmented wave method

21 January 2018

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Electronic structure ofNiO∕Ag(100)thin films fromDFT+Uand hybrid functional DFT approaches

21 January 2018

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Reparameterization of hybrid functionals based on energy differences of states of different multiplicity

21 January 2018

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2D-3D transition of gold cluster anions resolved

21 January 2018

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21 January 2018

Identifiers

DOI

10.1039/B907148B

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21 August 2017

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