Improving B3LYP heats of formation with three-dimensional molecular descriptors

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

(2015) Jianming Wu et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

H + H2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: Validation of the density functionals

(2015) Neil Qiang Su et al.   JOURNAL OF CHEMICAL PHYSICS

Construction of a parameter-free doubly hybrid density functional from adiabatic connection

(2014) Neil Qiang Su et al.   JOURNAL OF CHEMICAL PHYSICS

Error Accumulations in Adhesive Energies of Dihydrogen Molecular Chains: Performances of the XYG3 Type of Doubly Hybrid Density Functionals

(2014) Neil Qiang Su et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Fractional Charge Behavior and Band Gap Predictions with the XYG3 Type of Doubly Hybrid Density Functionals

(2014) Neil Qiang Su et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reliable approach for prediction of heats of formation of polycyclic saturated hydrocarbons using recently developed density functionals

(2013) Mohammad Hossein Keshavarz et al.   Computational and Theoretical Chemistry

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

Determination of enthalpies (‘Heats’) of formation

(2012) Donald W. Rogers et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Challenges for Density Functional Theory

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

Pyrolysis of D-Glucose to Acrolein

(2011) Chong Shen et al.   CHINESE JOURNAL OF CHEMICAL PHYSICS

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

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

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

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

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

Reaction Enthalpies Using the Neural-Network-Based X1 Approach: The Important Choice of Input Descriptors

(2009) Matthew D. Wodrich 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

Improved Description of Stereoelectronic Effects in Hydrocarbons Using Semilocal Density Functional Theory

(2008) Gábor I. Csonka et al.   Journal of Chemical Theory and Computation

Enthalpies of formation and isomerization of aromatic hydrocarbons and ethers by G3(MP2)//B3LYP calculations

(2008) Esko Taskinen   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE