Alchemical derivatives of reaction energetics

Ab initio molecular dynamics study of the static, dynamic, and electronic properties of liquid mercury at room temperature

(2009) L. Calderín et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio energy gradients in chemical compound space

(2009) O. Anatole von Lilienfeld   JOURNAL OF CHEMICAL PHYSICS

Discrete Optimization of Electronic Hyperpolarizabilities in a Chemical Subspace

(2009) B. Christopher Rinderspacher et al.   Journal of Chemical Theory and Computation

970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13

(2009) Lorenz C. Blum et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Bayesian approach to cluster expansions

(2009) Tim Mueller et al.   PHYSICAL REVIEW B

Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems

(2009) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

Inverse molecular design in a tight-binding framework

(2008) Dequan Xiao et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring chemical space with discrete, gradient, and hybrid optimization methods

(2008) D. Balamurugan et al.   JOURNAL OF CHEMICAL PHYSICS

A gradient-directed Monte Carlo approach to molecular design

(2008) Xiangqian Hu et al.   JOURNAL OF CHEMICAL PHYSICS

Optimization methods for finding minimum energy paths

(2008) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Design of Porphyrin-Based Nonlinear Optical Materials

(2008) Shahar Keinan et al.   JOURNAL OF PHYSICAL CHEMISTRY A