A Promising Tool to Achieve Chemical Accuracy for Density Functional Theory Calculations on Y-NO Homolysis Bond Dissociation Energies

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

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

On the Convergence of QM/MM Energies

(2011) LiHong Hu et al.   Journal of Chemical Theory and Computation

An effective method for accurate prediction of the first hyperpolarizability of alkalides

(2011) Jia-Nan Wang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Design of Dye Acceptors for Photovoltaics from First-Principles Calculations

(2011) Sheng Meng et al.   Journal of Physical Chemistry C

Time-Dependent Density Functional Theory Study on Benzothiadiazole-Based Low-Band-Gap Fused-Ring Copolymers for Organic Solar Cell Applications

(2011) Jamin Ku et al.   Journal of Physical Chemistry C

Gating NO Release from Nitric Oxide Synthase

(2011) Charlotte A. Whited et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An accurate density functional theory calculation for electronic excitation energies: The least-squares support vector machine

(2009) Ting Gao et al.   JOURNAL OF CHEMICAL PHYSICS

Neural network approach to quantum-chemistry data: Accurate prediction of density functional theory energies

(2009) Roman M. Balabin et al.   JOURNAL OF CHEMICAL PHYSICS

Establishment of the C−NO Bond Dissociation Energy Scale in Solution and Its Application in Analyzing the Trend of NO Transfer fromC-Nitroso Compound to Thiols

(2009) Xin Li et al.   JOURNAL OF ORGANIC CHEMISTRY

Do Quantum Mechanical Energies Calculated for Small Models of Protein-Active Sites Converge?†

(2009) LiHong Hu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Convergence Study of QM/MM Isomerization Energies with the Selected Size of the QM Region for Peptidic Systems†

(2009) Chris Vanessa Sumowski et al.   JOURNAL OF PHYSICAL CHEMISTRY A