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Can Mixed-Metal Surfaces Provide an Additional Enhancement to SERS?
(American Chemical Society, 2012)
We explore the chemical contribution to surface-enhanced Raman scattering (SERS) in mixed-metal substrates, both experimentally and by computer simulation. These substrates are composed of a chemically active, transition-metal ...
On the Chemical Bonding Effects in the Raman Response: Benzenethiol Adsorbed on Silver Clusters
(Royal Society of Chemistry, 2009)
We study the effects of chemical bonding on Raman scattering from benzenethiol chemisorbed on silver clusters using time-dependent density functional theory (TDDFT). Raman scattering cross sections are computed using a ...
Accelerating Resolution-of-the-Identity Second Order Møller-Plesset Quantum Chemistry Calculations with Graphical Processing Units
(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 ...
Time-Dependent Density Functional Theory of Open Quantum Systems in the Linear-Response Regime
(American Institute of Physics, 2011)
Time-dependent density functional theory (TDDFT) has recently been extended to describe many-body open quantum systems evolving under nonunitary dynamics according to a quantum master equation. In the master equation ...
The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid
(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 ...
Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units
(Institute of Electrical and Electronics Engineers, 2010)
Graphical processing units are now being used with dramatic effect to accelerate quantum
chemistry calculations. However, early work exposed challenges involving memory
bottlenecks and insufficient numerical precision. ...
Accelerated Computational Discovery of High-Performance Materials for Organic Photovoltaics by Means of Cheminformatics
(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 ...
Anion Stabilization in Electrostatic Environments
(American Chemical Society, 2011)
Excess charge stabilization of molecules in metallic environments is of particular importance for fields such as molecular electronics and surface chemistry. We study the energetics of benzene and its anion between two ...
Electronic Structure Calculations in Arbitrary Electrostatic Environment
(American Institute of Physics, 2012)
Modeling of electronic structure of molecules in electrostatic environments is of considerable relevance for surface-enhanced spectroscopy and molecular electronics. We have developed and implemented a novel approach to ...
Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units and a Mixed Precision Matrix Multiplication Library
(American Chemical Society, 2010)
Two new tools for the acceleration of computational chemistry codes using graphical processing units (GPUs) are presented. First, we propose a general black-box approach for the efficient GPU acceleration of matrix−matrix ...