Browsing FAS Scholarly Articles by Author "Amador-Bedolla, Carlos"
Now showing items 1-3 of 3
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Accelerated Computational Discovery of High-Performance Materials for Organic Photovoltaics by Means of Cheminformatics
Olivares-Amaya, Roberto; Amador-Bedolla, Carlos; Hachmann, Johannes; Atahan-Evrenk, Sule; Sánchez-Carrera, Roel S.; Vogt, Leslie; Aspuru-Guzik, Alán (Royal Society of Chemistry, 2011)In this perspective we explore the use of strategies from drug discovery, pattern recognition, and machine learning in the context of computational materials science. We focus our discussion on the development of donor ... -
Accelerating Resolution-of-the-Identity Second Order Møller-Plesset Quantum Chemistry Calculations with Graphical Processing Units
Vogt, Leslie Ann; Olivares-Amaya, Roberto; Kermes, Sean; Shao, Yihan; Amador-Bedolla, Carlos; Aspuru-Guzik, Alan (American Chemical Society, 2008)The modification of a general purpose code for quantum mechanical calculations of molecular properties (Q-Chem) to use a graphical processing unit (GPU) is reported. A 4.3x speedup of the resolution-of-the-identity ... -
The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid
Aspuru-Guzik, Alan; Hachmann, Johannes; Olivares-Amaya, Roberto; Atahan-Evrenk, Sule; Amador-Bedolla, Carlos; Sanchez-Carrera, Roel; Gold-Parker, Aryeh; Vogt, Leslie; Brockway, Anna M. (American Chemical Society, 2011)This Perspective introduces the Harvard Clean Energy Project (CEP), a theory-driven search for the next generation of organic solar cell materials. We give a broad overview of its setup and infrastructure, present first ...