mBEEF: An accurate semi-local Bayesian error estimation density functional

Guest–host interactions of arenes in H-ZSM-5 and their impact on methanol-to-hydrocarbons deactivation processes

(2013) Rasmus Y. Brogaard et al.   JOURNAL OF CATALYSIS

Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence

(2013) Jianwei Sun et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital-free bond breaking via machine learning

(2013) John C. Snyder et al.   JOURNAL OF 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

Density Functionals that Recognize Covalent, Metallic, and Weak Bonds

(2013) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Real-Time Observation of Surface Bond Breaking with an X-ray Laser

(2013) M. Dell'Angela et al.   SCIENCE

Identification and design principles of low hole effective mass p-type transparent conducting oxides

(2013) Geoffroy Hautier et al.   Nature Communications

CO and CO2 Hydrogenation to Methanol Calculated Using the BEEF-vdW Functional

(2012) Felix Studt et al.   CATALYSIS LETTERS

Modeling van der Waals Interactions in Zeolites with Periodic DFT: Physisorption of n-Alkanes in ZSM-22

(2012) Rasmus Y. Brogaard et al.   CATALYSIS LETTERS

Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors

(2012) Roberto Peverati et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation

(2012) Jianwei Sun et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

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

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

Lattice constants from semilocal density functionals with zero-point phonon correction

(2012) Pan Hao et al.   PHYSICAL REVIEW B

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

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

Finding Density Functionals with Machine Learning

(2012) John C. Snyder et al.   PHYSICAL REVIEW LETTERS

Construction of New Electronic Density Functionals with Error Estimation Through Fitting

(2012) V. Petzold et al.   TOPICS IN CATALYSIS

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

Computational screening of perovskite metal oxides for optimal solar light capture

(2011) Ivano E. Castelli et al.   Energy & Environmental Science

Improved hybrid functional for solids: The HSEsol functional

(2011) Laurids Schimka et al.   JOURNAL OF CHEMICAL PHYSICS

Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations

(2011) Geoffroy Hautier et al.   JOURNAL OF MATERIALS CHEMISTRY

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

Construction of an optimal GGA functional for molecules and solids

(2011) Philipp Haas et al.   PHYSICAL REVIEW B

High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials

(2011) Wahyu Setyawan et al.   ACS Combinatorial Science

Basis set consistent revision of the S22 test set of noncovalent interaction energies

(2010) Tait Takatani et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

(2010) J Enkovaara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Accurate surface and adsorption energies from many-body perturbation theory

(2010) L. Schimka et al.   NATURE MATERIALS

Van der Waals density functional: An appropriate exchange functional

(2010) Valentino R. Cooper   PHYSICAL REVIEW B

Density functional theory with nonlocal correlation: A key to the solution of the CO adsorption puzzle

(2010) P. Lazić et al.   PHYSICAL REVIEW B

Regularized Gradient Expansion for Atoms, Molecules, and Solids

(2009) Adrienn Ruzsinszky et al.   Journal of Chemical Theory and Computation

“Mindless” DFT Benchmarking

(2009) Martin Korth et al.   Journal of Chemical Theory and Computation

Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters

(2009) Vyacheslav S. Bryantsev et al.   Journal of Chemical Theory and Computation

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

(2009) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Exploring the random phase approximation: Application to CO adsorbed on Cu(111)

(2009) Xinguo Ren et al.   PHYSICAL REVIEW B

Assessing the performance of recent density functionals for bulk solids

(2009) Gábor I. Csonka et al.   PHYSICAL REVIEW B

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

Assessment of the Accuracy of Density Functionals for Prediction of Relative Energies and Geometries of Low-Lying Isomers of Water Hexamers

(2008) Erin E. Dahlke et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies

(2008) A Stroppa et al.   NEW JOURNAL OF PHYSICS

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

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

Identification of Non-Precious Metal Alloy Catalysts for Selective Hydrogenation of Acetylene

(2008) F. Studt et al.   SCIENCE