Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment

Gas-Phase Thermodynamics as a Validation of Computational Catalysis on Surfaces: A Case Study of Fischer-Tropsch Synthesis

(2012) Igor Ying Zhang et al.   CHEMPHYSCHEM

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2012) Igor Ying Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures

(2012) Igor Ying Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Increasing the applicability of DFT I: Non-variational correlation corrections from Hartree–Fock DFT for predicting transition states

(2011) Prakash Verma et al.   CHEMICAL PHYSICS LETTERS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

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

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

Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

(2011) Lori A. Burns 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

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

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

(2010) Kevin E. Riley et al.   CHEMICAL REVIEWS

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS 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

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov 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

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

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

Hartree–Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals

(2008) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants

(2008) Ying Zhang et al.   JOURNAL OF COMPUTATIONAL 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