4.7 Article

Towards quantifying the role of exact exchange in predictions of transition metal complex properties

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Perspective: Treating electron over-delocalization with the DFT plus U method

Heather J. Kulik

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Spin Propensities of Octahedral Complexes From Density Functional Theory

Sara R. Mortensen et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2015)

Article Chemistry, Physical

Systematic Dependence of Transition-Metal Coordination Energies on Density-Functional Parametrizations

Thomas Weymuth et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2015)

Article Chemistry, Physical

Communication: Self-interaction correction with unitary invariance in density functional theory

Mark R. Pederson et al.

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Multidisciplinary

Steric and Electronic Control of the Spin State in Three-Fold Symmetric, Four-Coordinate Iron(II) Complexes

Hsiu-Jung Lin et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)

Article Materials Science, Multidisciplinary

Self-consistent hybrid functional for condensed systems

Jonathan H. Skone et al.

PHYSICAL REVIEW B (2014)

Article Chemistry, Multidisciplinary

Developing an approach for first-principles catalyst design: application to carbon-capture catalysis

Heather J. Kulik et al.

ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY (2014)

Review Chemistry, Inorganic & Nuclear

Progress in Electronic Structure Calculations on Spin-Crossover Complexes

Hauke Paulsen et al.

EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (2013)

Article Chemistry, Inorganic & Nuclear

Low-Spin versus High-Spin Ground State in Pseudo-Octahedral Iron Complexes

David N. Bowman et al.

INORGANIC CHEMISTRY (2012)

Article Chemistry, Physical

Assessment of density functional theory for iron(II) molecules across the spin-crossover transition

A. Droghetti et al.

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Perspective on density functional theory

Kieron Burke

JOURNAL OF CHEMICAL PHYSICS (2012)

Article Chemistry, Physical

Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6]2+ (M = Fe, Co)

Latevi Max Lawson Daku et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

Article Chemistry, Physical

Curvature and Frontier Orbital Energies in Density Functional Theory

Tamar Stein et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)

Article Chemistry, Physical

Applications and validations of the Minnesota density functionals

Yan Zhao et al.

CHEMICAL PHYSICS LETTERS (2011)

Review Chemistry, Multidisciplinary

Molecular spintronics

Stefano Sanvito

CHEMICAL SOCIETY REVIEWS (2011)

Article Chemistry, Physical

Correcting Systematic Errors in DFT Spin-Splitting Energetics for Transition Metal Complexes

Thomas F. Hughes et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Article Materials Science, Multidisciplinary

Formation enthalpies by mixing GGA and GGA plus U calculations

Anubhav Jain et al.

PHYSICAL REVIEW B (2011)

Article Chemistry, Multidisciplinary

Open Babel: An open chemical toolbox

Noel M. O'Boyle et al.

JOURNAL OF CHEMINFORMATICS (2011)

Review Chemistry, Physical

Tuned Range-Separated Hybrids in Density Functional Theory

Roi Baer et al.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 61 (2010)

Article Chemistry, Physical

Performance of CASPT2 and DFT for Relative Spin-State Energetics of Heme Models

Steven Vancoillie et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Physical

Accurate Computed Enthalpies of Spin Crossover in Iron and Cobalt Complexes

Kasper P. Jensen et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Article Chemistry, Physical

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations

Johannes Kaestner et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2009)

Review Chemistry, Physical

Density functional theory for transition metals and transition metal chemistry

Christopher J. Cramer et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

Molecular spintronics using single-molecule magnets

Lapo Bogani et al.

NATURE MATERIALS (2008)

Editorial Material Multidisciplinary Sciences

Insights into current limitations of density functional theory

Aron J. Cohen et al.

SCIENCE (2008)

Article Chemistry, Multidisciplinary

Can electrophilicity act as a measure of the redox potential of first-row transition metal ions?

Jan Moens et al.

CHEMISTRY-A EUROPEAN JOURNAL (2007)

Article Physics, Multidisciplinary

Density functional theory in transition-metal chemistry:: A self-consistent Hubbard U approach

Heather J. Kulik et al.

PHYSICAL REVIEW LETTERS (2006)

Article Biochemistry & Molecular Biology

A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry

Frank Neese

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY (2006)

Article Biochemistry & Molecular Biology

How O2 binds to heme -: Reasons for rapid binding and spin inversion

KP Jensen et al.

JOURNAL OF BIOLOGICAL CHEMISTRY (2004)

Article Chemistry, Physical

Validation of exchange - Correlation functionals for spin states of iron complexes

M Swart et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

Article Biochemistry & Molecular Biology

Ab initio multiconfiguration reference perturbation theory calculations on the energetics of low-energy spin states of iron(III) porphyrins

A Ghosh et al.

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY (2003)

Review Chemistry, Inorganic & Nuclear

Understanding the reactivity of transition metal complexes involving multiple spin states

JN Harvey et al.

COORDINATION CHEMISTRY REVIEWS (2003)

Article Chemistry, Multidisciplinary

The Cambridge Structural Database: a quarter of a million crystal structures and rising

FH Allen

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE (2002)

Article Chemistry, Inorganic & Nuclear

Toward understanding nephelauxetism: interelectronic repulsion in gaseous d(q) ions computed by Kohn-Sham DFT

C Anthon et al.

COORDINATION CHEMISTRY REVIEWS (2002)

Article Chemistry, Physical

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

M Reiher et al.

THEORETICAL CHEMISTRY ACCOUNTS (2001)

Article Chemistry, Multidisciplinary

Methane-to-methanol conversion by first-row transition-metal oxide ions:: ScO+TiO+, VO+, CrO+, MnO+, FeO+, CoO+, NiO+, and CuO+

Y Shiota et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2000)

Review Chemistry, Multidisciplinary

Spin crossover phenomena in Fe(II) complexes

P Gütlich et al.

CHEMICAL SOCIETY REVIEWS (2000)

Review Chemistry, Multidisciplinary

Two-state reactivity as a new concept in organometallic chemistry

D Schroder et al.

ACCOUNTS OF CHEMICAL RESEARCH (2000)