Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals

Theoretical DFT study of homonuclear and binary transition-metal dimers

(2015) Alvaro Posada-Borbón et al.   CHEMICAL PHYSICS LETTERS

Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn–Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?

(2015) Xuefei Xu et al.   Journal of Chemical Theory and Computation

New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals

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

Explanation of the Source of Very Large Errors in Many Exchange–Correlation Functionals for Vanadium Dimer

(2014) Wenjing Zhang et al.   Journal of Chemical Theory and Computation

What Dominates the Error in the CaO Diatomic Bond Energy Predicted by Various Approximate Exchange–Correlation Functionals?

(2014) Haoyu Yu et al.   Journal of Chemical Theory and Computation

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

An isomeric reaction benchmark set to test if the performance of state-of-the-art density functionals can be regarded as independent of the external potential

(2014) Tobias Schwabe   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies

(2013) Narbe Mardirossian et al.   Journal of Chemical Theory and Computation

Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds

(2013) Wenjing Zhang et al.   Journal of Chemical Theory and Computation

Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations

(2013) Sijie Luo et al.   Journal of Chemical Theory and Computation

Adsorption on Fe-MOF-74 for C1–C3 Hydrocarbon Separation

(2013) Pragya Verma et al.   Journal of Physical Chemistry C

Design of a Metal–Organic Framework with Enhanced Back Bonding for Separation of N2 and CH4

(2013) Kyuho Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

How Evenly Can Approximate Density Functionals Treat the Different Multiplicities and Ionization States of 4d Transition Metal Atoms?

(2012) Sijie Luo et al.   Journal of Chemical Theory and Computation

Benchmark Assessment of the Accuracy of Several van der Waals Density Functionals

(2012) Oleg A. Vydrov et al.   Journal of Chemical Theory and Computation

Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient

(2012) Roberto Peverati et al.   Journal of Chemical Theory and Computation

Assessment and Validation of Density Functional Approximations for Iron Carbide and Iron Carbide Cation

(2012) Ruifang Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Explicit correlation and intermolecular interactions: Investigating carbon dioxide complexes with the CCSD(T)-F12 method

(2011) Katrina M. de Lange et al.   JOURNAL OF CHEMICAL PHYSICS

Explicit correlation and basis set superposition error: The structure and energy of carbon dioxide dimer

(2011) Jordan D. McMahon et al.   JOURNAL OF CHEMICAL PHYSICS

Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases

(2011) Michael S. Marshall et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance

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

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

Selective Binding of O2over N2in a Redox–Active Metal–Organic Framework with Open Iron(II) Coordination Sites

(2011) Eric D. Bloch et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Efficient Diffuse Basis Sets for Density Functional Theory

(2010) Ewa Papajak et al.   Journal of Chemical Theory and Computation

Convergent Partially Augmented Basis Sets for Post-Hartree−Fock Calculations of Molecular Properties and Reaction Barrier Heights

(2010) Ewa Papajak et al.   Journal of Chemical Theory and Computation

Binding energy of d10 transition metals to alkenes by wave function theory and density functional theory☆

(2010) Boris B. Averkiev et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Toward improved density functionals for the correlation energy

(2009) Ajit J. Thakkar et al.   JOURNAL OF CHEMICAL PHYSICS

Can short-range hybrids describe long-range-dependent properties?

(2009) Thomas M. Henderson et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Diffuse Basis Sets: cc-pVxZ+ and maug-cc-pVxZ

(2009) Ewa Papajak et al.   Journal of Chemical Theory and Computation

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

(2009) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound

(2008) Yan Zhao et al.   JOURNAL OF CHEMICAL PHYSICS

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS