Doubly hybrid density functional for accurate description of thermochemistry, thermochemical kinetics and nonbonded interactions

Extending the reliability and applicability of B3LYP

(2010) Igor Ying Zhang et al.   CHEMICAL COMMUNICATIONS

XYG3s: Speedup of the XYG3 fifth-rung density functional with scaling-all-correlation method

(2010) Igor Ying Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Basis set dependence of the doubly hybrid XYG3 functional

(2010) Igor Ying Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Trends in R−X Bond Dissociation Energies (R•= Me, Et,i-Pr,t-Bu, X•= H, Me, Cl, OH)

(2010) Igor Ying Zhang et al.   Journal of Chemical Theory and Computation

An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations

(2010) Álvaro Vázquez-Mayagoitia et al.   Journal of Chemical Theory and Computation

Improving the accuracy of the nonlocal van der Waals density functional with minimal empiricism

(2009) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of double-hybrid energy functionals for π-conjugated systems

(2009) J. C. Sancho-García et al.   JOURNAL OF CHEMICAL PHYSICS

Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes

(2009) Erin R. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range corrected double-hybrid density functionals

(2009) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range-corrected hybrids including random phase approximation correlation

(2009) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

The RPA Atomization Energy Puzzle

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

Application of Dispersion-Corrected Density Functional Theory

(2009) Sten O. Nilsson Lill   JOURNAL OF PHYSICAL CHEMISTRY A

Optimization and Basis-Set Dependence of a Restricted-Open-Shell Form of B2-PLYP Double-Hybrid Density Functional Theory

(2009) David C. Graham et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Universal Damping Function for Empirical Dispersion Correction on Density Functional Theory

(2009) Yi Liu et al.   MATERIALS TRANSACTIONS

Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics

(2009) Y. Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Short-range density functionals in combination with local long-range ab initio methods: Application to non-bonded complexes

(2008) Erich Goll et al.   CHEMICAL PHYSICS

Improving the B3LYP bond energies by using the X1 method

(2008) Jianming Wu et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of Several Density Functional Theory Methods on Describing Hydrogen-Bond Interactions

(2008) Li Rao et al.   Journal of Chemical Theory and Computation

Accurate prediction of heats of formation by a combined method of B3LYP and neural network correction

(2008) Jianming Wu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Interactions in Large, Polyaromatic Hydrocarbon Dimers: Application of Density Functional Theory with Dispersion Corrections

(2008) Iain D. Mackie et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Semiempirical Double-Hybrid Density Functional with Improved Description of Long-Range Correlation

(2008) Tobias Benighaus et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics†

(2008) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Local and density fitting approximations within the short-range/long-range hybrid scheme: application to large non-bonded complexes

(2008) Erich Goll et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

High-Level Correlated Approach to the Jellium Surface Energy, without Uniform-Gas Input

(2008) Lucian A. Constantin et al.   PHYSICAL REVIEW LETTERS

Double-Hybrid Functionals for Thermochemical Kinetics

(2007) Alex Tarnopolsky et al.   JOURNAL OF PHYSICAL CHEMISTRY A