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by Shao, Yihan and Gan, Zhengting and Epifanovsky, Evgeny and Gilbert, Andrew T.B and Wormit, Michael and Kussmann, Joerg and Lange, Adrian W and Behn, Andrew and Deng, Jia and Feng, Xintian and Ghosh, Debashree and Goldey, Matthew and Horn, Paul R and Jacobson, Leif D and Kaliman, Ilya and Khaliullin, Rustam Z and Kuś, Tomasz and Landau, Arie and Liu, Jie and Proynov, Emil I and Rhee, Young Min and Richard, Ryan M and Rohrdanz, Mary A and Steele, Ryan P and Sundstrom, Eric J and Woodcock, H. Lee and Zimmerman, Paul M and Zuev, Dmitry and Albrecht, Ben and Alguire, Ethan and Austin, Brian and Beran, Gregory J. O and Bernard, Yves A and Berquist, Eric and Brandhorst, Kai and Bravaya, Ksenia B and Brown, Shawn T and Casanova, David and Chang, Chun-Min and Chen, Yunqing and Chien, Siu Hung and Closser, Kristina D and Crittenden, Deborah L and Diedenhofen, Michael and DiStasio, Robert A and Do, Hainam and Dutoi, Anthony D and Edgar, Richard G and Fatehi, Shervin and Fusti-Molnar, Laszlo and Ghysels, An and Golubeva-Zadorozhnaya, Anna and Gomes, Joseph and Hanson-Heine, Magnus W.D and Harbach, Philipp H.P and Hauser, Andreas W and Hohenstein, Edward G and Holden, Zachary C and Jagau, Thomas-C and Ji, Hyunjun and Kaduk, Benjamin and Khistyaev, Kirill and Kim, Jaehoon and Kim, Jihan and King, Rollin A and Klunzinger, Phil and Kosenkov, Dmytro and Kowalczyk, Tim and Krauter, Caroline M and Lao, Ka Un and Laurent, Adèle D and Lawler, Keith V and Levchenko, Sergey V and Lin, Ching Yeh and Liu, Fenglai and Livshits, Ester and Lochan, Rohini C and Luenser, Arne and Manohar, Prashant and Manzer, Samuel F and Mao, Shan-Ping and Mardirossian, Narbe and Marenich, Aleksandr V and Maurer, Simon A and Mayhall, Nicholas J and Neuscamman, Eric and Oana, C. Melania and Olivares-Amaya, Roberto and O'Neill, Darragh P and Parkhill, John A and Perrine, Trilisa M and Peverati, Roberto and Prociuk, Alexander and Rehn, Dirk R and Rosta, Edina and Russ, Nicholas J and Sharada, Shaama M and Sharma, Sandeep and Small, David W and Sodt, Alexander and ...
Molecular Physics, ISSN 0026-8976, 01/2015, Volume 113, Issue 2, pp. 184 - 215
Journal Article
Energy and Environmental Science, ISSN 1754-5692, 12/2011, Volume 4, Issue 12, pp. 4849 - 4861
Journal Article
Energy & Environmental Science, ISSN 1754-5692, 01/2014, Volume 7, Issue 2, pp. 698 - 704
The virtual high-throughput screening framework of the Harvard Clean Energy Project allows for the computational assessment of candidate structures for organic... 
Solar cells | Databases | Quantum chemistry | Photovoltaic cells | Communities | On-line systems | Density functional theory | Clean energy
Journal Article
Energy and Environmental Science, ISSN 1754-5692, 2014, Volume 7, Issue 2, pp. 698 - 704
The virtual high-throughput screening framework of the Harvard Clean Energy Project allows for the computational assessment of candidate structures for organic... 
ENERGY & FUELS | BENZOSILOLES | COPOLYMERS | MATERIALS SCIENCE | CHEMISTRY, MULTIDISCIPLINARY | GENETIC ALGORITHMS | ENGINEERING, CHEMICAL | ENVIRONMENTAL SCIENCES | POLYMER SOLAR-CELLS | COMPUTATIONAL DESIGN | DENSITY-FUNCTIONAL THEORY | CHARGE-TRANSFER | EFFICIENCY | RATIONAL DESIGN
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 03/2008, Volume 112, Issue 10, pp. 2049 - 2057
The modification of a general purpose code for quantum mechanical calculations of molecular properties (Q-Chem) to use a graphical processing unit (GPU) is... 
CHEMISTRY, PHYSICAL | BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Usage | Quantum chemistry | Analysis | Computer-aided design | Research | Graphic methods | Quantum theory
Journal Article
Computing in Science & Engineering, ISSN 1521-9615, 07/2010, Volume 12, Issue 4, pp. 40 - 51
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2010, Volume 6, Issue 1, pp. 135 - 144
Two new tools for the acceleration of computational chemistry codes using graphical processing units (GPUs) are presented. First, we propose a general... 
Quantum Electronic Structure | 2-ELECTRON INTEGRAL EVALUATION | CHEMISTRY, PHYSICAL | BASIS-SETS | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 07/2012, Volume 116, Issue 29, pp. 15568 - 15575
We explore the chemical contribution to surface-enhanced Raman scattering (SERS) in mixed-metal substrates, both experimentally and by computer simulation.... 
PYRIDINE | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | NOBLE-METALS | ADSORPTION | TRANSITION-METALS | RAMAN-SCATTERING | SPECTROSCOPY | CARBON-MONOXIDE | PERIODIC TRENDS | DENSITY-FUNCTIONAL THEORY | ELECTRONIC-STRUCTURE
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2011, Volume 134, Issue 7, pp. 074116 - 074116-18
Time-dependent density functional theory (TDDFT) has recently been extended to describe many-body open quantum systems evolving under nonunitary dynamics... 
MASTER-EQUATION APPROACH | EXCITATION-ENERGIES | VIBRATIONAL-RELAXATION | APPROXIMATION | CORRELATED MOLECULAR CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | OCTOPUS | EXCHANGE | GAUSSIAN-BASIS SETS | SPONTANEOUS-EMISSION
Journal Article
ISSN 1754-5692, 11/2011, Volume 4, Issue 12, pp. 4849 - 4861
In this perspective we explore the use of strategies from drug discovery, pattern recognition, and machine learning in the context of computational materials... 
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 01/2012, Volume 136, Issue 2, pp. 024101 - 024101-14
Modeling of electronic structure of molecules in electrostatic environments is of considerable relevance for surface-enhanced spectroscopy and molecular... 
QUANTUM-CHEMISTRY CALCULATIONS | GRAPHICAL PROCESSING UNITS | MOLECULAR-ORBITALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ION | MODEL | SOLVATION | Quantum Theory | Glycine - chemistry | Metals - chemistry | Surface Properties | Benzene - chemistry | Nanostructures - chemistry | Molecular Structure | Static Electricity | Electrons
Journal Article