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

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

(2015) Heather J. Kulik   JOURNAL OF CHEMICAL PHYSICS

Spin Propensities of Octahedral Complexes From Density Functional Theory

(2015) Sara R. Mortensen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Determination of Spin Inversion Probability, H-Tunneling Correction, and Regioselectivity in the Two-State Reactivity of Nonheme Iron(IV)-Oxo Complexes

(2015) Yoon Hye Kwon et al.   Journal of Physical Chemistry Letters

Systematic dependence of transition-metal coordination energies on density-functional parametrizations

(2014) Thomas Weymuth et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

(2014) Mark R. Pederson et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2014) Hsiu-Jung Lin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Self-consistent hybrid functional for condensed systems

(2014) Jonathan H. Skone et al.   PHYSICAL REVIEW B

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

(2014) Heather J. Kulik et al.   Acta Crystallographica Section C-Structural Chemistry

Progress in Electronic Structure Calculations on Spin-Crossover Complexes

(2013) Hauke Paulsen et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Towards accurate estimates of the spin-state energetics of spin-crossover complexes within density functional theory: a comparative case study of cobalt(ii) complexes

(2013) Alfredo Vargas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

(2013) Narbe Mardirossian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2012) David N. Bowman et al.   INORGANIC CHEMISTRY

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

(2012) A. Droghetti et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

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

(2012) Latévi Max Lawson Daku et al.   Journal of Chemical Theory and Computation

Curvature and Frontier Orbital Energies in Density Functional Theory

(2012) Tamar Stein et al.   Journal of Physical Chemistry Letters

Molecular spintronics

(2011) Stefano Sanvito   CHEMICAL SOCIETY REVIEWS

Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce

(2011) Suzanne Lutfalla et al.   Journal of Chemical Theory and Computation

Formation enthalpies by mixing GGA and GGA+Ucalculations

(2011) Anubhav Jain et al.   PHYSICAL REVIEW B

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Tuned Range-Separated Hybrids in Density Functional Theory

(2010) Roi Baer et al.   Annual Review of Physical Chemistry

Applications and validations of the Minnesota density functionals

(2010) Yan Zhao et al.   CHEMICAL PHYSICS LETTERS

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

(2010) Steven Vancoillie et al.   Journal of Chemical Theory and Computation

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

(2010) Thomas F. Hughes et al.   Journal of Chemical Theory and Computation

Electronic Structure of Selected {FeNO}7Complexes in Heme and Non-Heme Architectures: A Density Functional and Multireference ab Initio Study

(2010) Mariusz Radoń et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accurate Computed Enthalpies of Spin Crossover in Iron and Cobalt Complexes

(2009) Kasper P. Jensen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2009) Johannes Kästner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO+

(2008) Heather J. Kulik et al.   JOURNAL OF CHEMICAL PHYSICS

Relative energy of the high-(T2g5) and low-(A1g1) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory

(2008) Kristine Pierloot et al.   JOURNAL OF CHEMICAL PHYSICS

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

(2008) Francesco Aquilante et al.   Journal of Chemical Theory and Computation

Density Functional Theory in Transition-Metal Chemistry:  Relative Energies of Low-Lying States of Iron Compounds and the Effect of Spatial Symmetry Breaking

(2008) Anastassia Sorkin et al.   Journal of Chemical Theory and Computation

Mapping the d−d Excited-State Manifolds of Transition Metal β-Diiminato−Imido Complexes. Comparison of Density Functional Theory and CASPT2 Energetics†

(2008) Abhik Ghosh et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular spintronics using single-molecule magnets

(2008) Lapo Bogani et al.   NATURE MATERIALS

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE