Quantum chemistry structures and properties of 134 kilo molecules

Stochastic Voyages into Uncharted Chemical Space Produce a Representative Library of All Possible Drug-Like Compounds

(2013) Aaron M. Virshup et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

(2012) Lars Ruddigkeit et al.   Journal of Chemical Information and Modeling

BDE261: A Comprehensive Set of High-Level Theoretical Bond Dissociation Enthalpies

(2012) Bun Chan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

(2011) Johannes Hachmann et al.   Journal of Physical Chemistry Letters

Determination of Free Energy Profiles for the Translocation of Polynucleotides through α-Hemolysin Nanopores using Non-Equilibrium Molecular Dynamics Simulations

(2009) Hugh S. C. Martin et al.   Journal of Chemical Theory and Computation

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry