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

HLE17: An Improved Local Exchange–Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies

(2017) Pragya Verma et al.   Journal of Physical Chemistry C

Revisiting alternative pathways in the Fischer-Tropsch process: Accurate density functional theory calculations on “magic” Ru12clusters

(2016) Andrew Mahler et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Mechanism of Ethylene Addition to Nickel Bis(oxothiolene) and Nickel Bis(dioxolene) Complexes

(2016) Dusan N. Sredojevic et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Multireference Character for 4d Transition Metal-Containing Molecules

(2015) Jiaqi Wang et al.   Journal of Chemical Theory and Computation

Assessment of Hybrid Density Functionals for the Adsorption of Carbon Monoxide on Platinum Model Clusters

(2015) Thomas M. Soini et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density functional theory: Its origins, rise to prominence, and future

(2015) R. O. Jones   REVIEWS OF MODERN PHYSICS

First-Principles-Based Microkinetics Simulations of Synthesis Gas Conversion on a Stepped Rhodium Surface

(2015) Ivo A. W. Filot et al.   ACS Catalysis

Practical auxiliary basis implementation of Rung 3.5 functionals

(2014) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Fifty years of density-functional theory in chemical physics

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Hybrid Density Functionals for Clusters of Late Transition Metals: Assessing Energetic and Structural Properties

(2014) Thomas M. Soini et al.   Journal of Chemical Theory and Computation

Performance of Density Functional Theory Procedures for the Calculation of Proton-Exchange Barriers: Unusual Behavior of M06-Type Functionals

(2014) Bun Chan et al.   Journal of Chemical Theory and Computation

Methane Activations by Lanthanum Oxide Clusters

(2014) Yang Lei et al.   Journal of Physical Chemistry C

The derivative discontinuity of the exchange–correlation functional

(2014) Paula Mori-Sánchez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate Surface Chemistry beyond the Generalized Gradient Approximation: Illustrations for Graphene Adatoms

(2013) Benjamin G. Janesko et al.   Journal of Chemical Theory and Computation

A Benchmark Study of H2 Activation by Au3 and Ag3 Clusters

(2013) Salvador Moncho et al.   Journal of Physical Chemistry C

Rung 3.5 density functionals: Another step on Jacob's ladder

(2012) Benjamin G. Janesko   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Nonspherical model density matrices for Rung 3.5 density functionals

(2012) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

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

The Mechanism of Alkene Addition to a Nickel Bis(dithiolene) Complex: The Role of the Reduced Metal Complex

(2012) Li Dang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics

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

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

A simple DFT-based diagnostic for nondynamical correlation

(2012) Uma R. Fogueri et al.   THEORETICAL CHEMISTRY ACCOUNTS

W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data

(2011) Amir Karton et al.   CHEMICAL PHYSICS LETTERS

Computational Studies on Ethylene Addition to Nickel Bis(dithiolene)

(2011) Li Dang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Potential Energy Curve for Ring-Opening Reactions: Comparison Between Broken-Symmetry and Multireference Coupled Cluster Methods

(2011) Toru Saito et al.   JOURNAL OF PHYSICAL CHEMISTRY A

M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

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

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

Electrocatalytic oxygen evolution from water on a Mn(iii–v) dimer model catalyst—A DFT perspective

(2011) M. Busch et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory in surface chemistry and catalysis

(2011) J. K. Norskov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A diagnostic for determining the quality of single-reference electron correlation methods

(2010) Timothy J. Lee et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Magnetic, bonding and structural behavior of Ru12 and Ru13 clusters: Is Ru12 magic?

(2010) S. Shetty et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Theoretical Studies on Myers−Saito and Schmittel Cyclization Mechanisms of Hepta-1,2,4-triene-6-yne

(2010) Shogo Sakai et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Singlet−Triplet Energy Gaps for Diradicals from Fractional-Spin Density-Functional Theory

(2010) Daniel H. Ess et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods

(2009) Yan Zhao et al.   Journal of Chemical Theory and Computation

Performance of Density Functional Theory for 3d Transition Metal-Containing Complexes: Utilization of the Correlation Consistent Basis Sets

(2009) Sammer M. Tekarli et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum States and Diffusion of Lithium Atom Motion on a Graphene

(2009) Yoshiyuki Kubota et al.   JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN

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

(2009) C. Diaz et al.   SCIENCE

Activation enthalpies of pericyclic reactions: the performances of some recently proposed functionals

(2009) Vincent Tognetti et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

Fractional spins and static correlation error in density functional theory

(2008) Aron J. Cohen et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS