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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
Journal of the American Chemical Society, ISSN 0002-7863, 02/2018, Volume 140, Issue 8, pp. 3068 - 3076
Journal Article
Journal of the Mexican Chemical Society, ISSN 1870-249X, 2017, Volume 61, Issue 1, pp. 60 - 66
The most computationally intensive part of the SOS-MP2 algorithm for the calculation of the correlation energy [1], as executed in Q-Chem, is implemented for... 
SOS-MP2 | Q-Chem | Correlation energy | GPUs | GRAPHICAL PROCESSING UNITS | QUANTUM-CHEMISTRY CALCULATIONS | correlation energy | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Journal of Physical Chemistry Letters, ISSN 1948-7185, 03/2011, Volume 2, Issue 6, pp. 553 - 556
The proper description of the electric environment of condensed phases is a critical challenge for force field methods. To test and validate the ability of the... 
MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SENSITIVITY | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | PROBES | SPECTROSCOPY | ELECTRIC-FIELDS | Q-CHEM | ACETONITRILE | PROTEINS | CHARMM | TETRAHYDROFURAN | PROGRAM
Journal Article
Molecules, ISSN 1420-3049, 2014, Volume 19, Issue 7, pp. 10230 - 10241
We have studied a number of contemporary and novel membrane probes, selected for their structural similarity to membrane raft components, in order to properly... 
Fluorescence | Lipid raft | QM/MM | Membrane probes | TDDFT | POLARIZABLE FORCE-FIELD | COMPLEXES | LIQUID | CHEMISTRY, ORGANIC | BODIPY DYES | membrane probes | QUANTUM-CHEMISTRY | lipid raft | fluorescence | 2ND-HARMONIC GENERATION | CELL-MEMBRANES | Q-CHEM | MOLECULAR-DYNAMICS SIMULATIONS | PROTEINS | Membrane Microdomains - chemistry | Fluorescent Dyes - chemistry | Quantum Theory | Molecular Structure
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 2009, Volume 480, Issue 4, pp. 284 - 288
QM/MM calculations have been performed to reveal the mechanism of the enzymatic phosphoryl transfer reaction coupled to the proton transfer. The phosphoryl... 
REACTION-PATH CALCULATIONS | MONOESTER HYDROLYSIS | MOLECULAR-DYNAMICS | MECHANISM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | INTERMEDIATE | TRANSITION-STATE | AB-INITIO QM/MM | Q-CHEM | SIMULATIONS | PROTEIN-TYROSINE-PHOSPHATASE | Enzymes | Phosphatases
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 2005, Volume 408, Issue 4, pp. 395 - 402
Presented in this Letter is the IncDFT method, which utilizes the difference density to compute the DFT numerical integration, and is formulated so that the... 
SCF METHOD | INTEGRALS | FOCK | PARALLELIZATION | PERFORMANCE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | Q-CHEM | MOLECULES
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 05/2007, Volume 111, Issue 18, pp. 3661 - 3671
Journal Article
Journal of Molecular Structure: THEOCHEM, ISSN 0166-1280, 06/2006, Volume 768, Issue 1-3, pp. 175 - 181
The density functionals BLYP and B3LYP in five major quantum chemistry packages have been applied to 83 molecules found in the G2/97 test set. The goal of this... 
Gamess | NWChem | DFT | Precision | Molpro | Gaussian | Grid quadrature | Q-Chem | MOLPRO | precision | grid quadrature | CHEMISTRY, PHYSICAL | FORCE-FIELDS | BASIS SETS | GAMESS | NWCHEM | GAUSSIAN | Q-CHEM | COMPUTATION | EXCHANGE
Journal Article