Fast and accurate generation ofab initioquality atomic charges using nonparametric statistical regression

Exploring Aromatic Chemical Space with NEAT: Novel and Electronically Equivalent Aromatic Template

(2012) Meihua Tu et al.   Journal of Chemical Information and Modeling

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases

(2012) Aleksandr V. Marenich et al.   Journal of Chemical Theory and Computation

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Surveying implicit solvent models for estimating small molecule absolute hydration free energies

(2011) Jennifer L. Knight et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory

(2010) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field

(2010) Devleena Shivakumar et al.   Journal of Chemical Theory and Computation

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Computations of Absolute Solvation Free Energies of Small Molecules Using Explicit and Implicit Solvent Model

(2009) Devleena Shivakumar et al.   Journal of Chemical Theory and Computation

Predictions of Hydration Free Energies from All-Atom Molecular Dynamics Simulations†

(2009) David L. Mobley et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Beyond Point Charges: Dynamic Polarization from Neural Net Predicted Multipole Moments

(2008) Michael G. Darley et al.   Journal of Chemical Theory and Computation

Discovery of Novel PPAR Ligands by a Virtual Screening Approach Based on Pharmacophore Modeling, 3D Shape, and Electrostatic Similarity Screening

(2008) Patrick Markt et al.   JOURNAL OF MEDICINAL CHEMISTRY

Predicting Small-Molecule Solvation Free Energies: An Informal Blind Test for Computational Chemistry

(2008) Anthony Nicholls et al.   JOURNAL OF MEDICINAL CHEMISTRY

Treating Entropy and Conformational Changes in Implicit Solvent Simulations of Small Molecules

(2008) David L. Mobley et al.   JOURNAL OF PHYSICAL CHEMISTRY B