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Accelerated computational discovery of high-performance materials for organic photovoltaics by means of cheminformatics

Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units and a Mixed Precision Matrix Multiplication Library

artículo científico publicado en 2010

Accelerating resolution-of-the-identity second-order Møller-Plesset quantum chemistry calculations with graphical processing units

artículo científico publicado en 2008

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

article

Bypassing the Kohn-Sham equations with machine learning

artículo científico publicado en 2017

Endpoint-restricted adiabatic free energy dynamics approach for the exploration of biomolecular conformational equilibria

scientific article published on 01 August 2018

Engineering directed excitonic energy transfer

Generating Cocrystal Polymorphs with Information Entropy Driven by Molecular Dynamics-Based Enhanced Sampling

artículo científico publicado en 2020

Powder diffraction and crystal structure prediction identify four new coumarin polymorphs.

artículo científico publicado en 2017

Quantum chemical accuracy from density functional approximations via machine learning

artículo científico publicado en 2020

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

article by Johannes Hachmann et al published 22 August 2011 in Journal of Physical Chemistry Letters

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