The X1 family of methods that combines B3LYP with neural network corrections for an accurate yet efficient prediction of thermochemistry

Alternative Approach to Chemical Accuracy: A Neural Networks-Based First-Principles Method for Heat of Formation of Molecules Made of H, C, N, O, F, S, and Cl

(2014) Jian Sun et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies

(2013) Katja Hansen et al.   Journal of Chemical Theory and Computation

Reaching a Uniform Accuracy for Complex Molecular Systems: Long-Range-Corrected XYG3 Doubly Hybrid Density Functional

(2013) Igor Ying Zhang et al.   Journal of Physical Chemistry Letters

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

Challenges for Density Functional Theory

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

Improving the Accuracy of Density Functional Theory (DFT) Calculation for Homolysis Bond Dissociation Energies of Y-NO Bond: Generalized Regression Neural Network Based on Grey Relational Analysis and Principal Component Analysis

(2011) Hong Zhi Li et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

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

Accurate bond dissociation enthalpies by using doubly hybrid XYG3 functional

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

Support vector machine regression (LS-SVM)—an alternative to artificial neural networks (ANNs) for the analysis of quantum chemistry data?

(2011) Roman M. Balabin 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

The X1s Method for Accurate Bond Dissociation Energies

(2010) Jianming Wu et al.   CHEMPHYSCHEM

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

Thermochemistry of Radicals and Molecules Relevant to Atmospheric Chemistry: Determination of Group Additivity Values using G3//B3LYP Theory

(2009) Shumaila S. Khan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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 B3LYP Density Functional Methods for a Large Set of Organic Molecules

(2008) Julian Tirado-Rives 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