Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0

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

(2011) Igor Ying Zhang et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Double-hybrid density-functional theory made rigorous

(2011) Kamal Sharkas et al.   JOURNAL OF CHEMICAL PHYSICS

Rigorous formulation of two-parameter double-hybrid density-functionals

(2011) Emmanuel Fromager   JOURNAL OF CHEMICAL PHYSICS

Seeking for parameter-free double-hybrid functionals: The PBE0-DH model

(2011) Eric Brémond 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

Communication: Rationale for a new class of double-hybrid approximations in density-functional theory

(2011) Julien Toulouse et al.   JOURNAL OF CHEMICAL PHYSICS

Obtaining Good Performance With Triple-ζ-Type Basis Sets in Double-Hybrid Density Functional Theory Procedures

(2011) Bun Chan et al.   Journal of Chemical Theory and Computation

First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals

(2011) Cui Zhang et al.   Journal of Chemical Theory and Computation

Accurate bond dissociation enthalpies by using doubly hybrid XYG3 functional

(2011) Igor Ying Zhang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Theoretical Studies on Thermochemistry for Conversion of 5-Chloromethylfurfural into Valuable Chemicals

(2011) Gang Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections

(2011) Sebastian Kozuch et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz

(2011) I. Y. Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Extending the reliability and applicability of B3LYP

(2010) Igor Ying Zhang et al.   CHEMICAL COMMUNICATIONS

Adequate representation of charge polarization effects leads to a successful treatment of the CF4 + SiCl4 → CCl4 + SiF4 reaction by density functional theory

(2010) Ruifang Li 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

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme 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

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction

(2010) Sebastian Kozuch et al.   Journal of Physical Chemistry C

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

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

Long-range corrected double-hybrid density functionals

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

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

(2009) John P. Perdew et al.   Journal of Chemical Theory and Computation

Order-Nimplementation of exact exchange in extended insulating systems

(2009) Xifan Wu et al.   PHYSICAL REVIEW B

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

Improving the B3LYP bond energies by using the X1 method

(2008) Jianming Wu 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

Choice of Bond Dissociation Enthalpies on Which To Base the Stabilization Energies of Simple Radicals: DH(R−H) Is Preferred Because DH(R−Me) and DH(R−R) Are Perturbed by Changes in Chain Branching

(2008) Marvin L. Poutsma   JOURNAL OF ORGANIC CHEMISTRY

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

Double-Hybrid Functionals for Thermochemical Kinetics

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