When Hartree-Fock exchange admixture lowers DFT-predicted barrier heights: Natural bond orbital analyses and implications for catalysis

Why are GGAs so accurate for reaction kinetics on surfaces? Systematic comparison of hybrid vs. nonhybrid DFT for representative reactions

(2017) Andrew Mahler et al.   JOURNAL OF CHEMICAL PHYSICS

Au(I)-Catalyzed Dimerization of Two Alkyne Units—Interplay between Butadienyl and Cyclopropenylmethyl Cation: Model Studies and Trapping Experiments

(2017) Mathis Kreuzahler et al.   JOURNAL OF ORGANIC CHEMISTRY

SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces

(2017) Shaama Mallikarjun Sharada et al.   Journal of Physical Chemistry C

MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids

(2016) Haoyu S. Yu et al.   Journal of Chemical Theory and Computation

MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions

(2016) Haoyu S. Yu et al.   Chemical Science

cis-Dioxido-molybdenum(VI) complexes of tridentate ONO hydrazone Schiff base: Synthesis, characterization, X-ray crystal structure, DFT calculation and catalytic activity

(2015) S. Yousef Ebrahimipour et al.   INORGANICA CHIMICA ACTA

Dual Gold Catalysis: Stepwise Catalyst Transfer via Dinuclear Clusters

(2015) Mie Højer Larsen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydrogenation of carboxylic acids with a homogeneous cobalt catalyst

(2015) T. J. Korstanje et al.   SCIENCE

Challenges in modelling homogeneous catalysis: new answers from ab initio molecular dynamics to the controversy over the Wacker process

(2014) András Stirling et al.   CHEMICAL SOCIETY REVIEWS

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

(2014) R. Peverati et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Why edge inversion? Theoretical characterization of the bonding in the transition states for inversion in F n NH(3−n) and FnPH(3−n) (n = 0–3)

(2014) Lu T. Xu et al.   THEORETICAL CHEMISTRY ACCOUNTS

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

DFT and Proton Transfer Reactions: A Benchmark Study on Structure and Kinetics

(2012) Giuseppe Felice Mangiatordi et al.   Journal of Chemical Theory and Computation

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics

(2012) Roberto Peverati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Towards chemically accurate simulation of molecule–surface reactions

(2012) Geert-Jan Kroes   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

Diffractive and reactive scattering of H2 from Ru(0001): experimental and theoretical study

(2011) P. Nieto et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Natural bond orbital methods

(2011) Eric D. Glendening et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Tests of the RPBE, revPBE, τ-HCTHhyb, ωB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis

(2010) Ke Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Six-dimensional dynamics study of reactive and non reactive scattering of H2 from Cu(111) using a chemically accurate potential energy surface

(2010) C. Díaz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights

(2009) Jingjing Zheng et al.   Journal of Chemical Theory and Computation

Chemically Accurate Simulation of a Prototypical Surface Reaction: H2 Dissociation on Cu(111)

(2009) C. Diaz et al.   SCIENCE

Self-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybridization

(2008) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2008) Yan Zhao et al.   Journal of Chemical Theory and Computation

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE