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Journal of Computational Chemistry, ISSN 0192-8651, 04/2017, Volume 38, Issue 11, pp. 842 - 853
A new hardware‐agnostic contraction algorithm for tensors of arbitrary symmetry and sparsity is presented. The algorithm is implemented as a stand‐alone... 
many‐body theories | equation‐of‐motion coupled‐cluster | tensor computations | coupled‐cluster | GPGPU | electronic structure | ENERGY | SET | CONFIGURATION-INTERACTION | AB-INITIO CALCULATIONS | IMPLEMENTATION | ENGINE | many-body theories | CHEMISTRY, MULTIDISCIPLINARY | coupled-cluster | equation-of-motion coupled-cluster | QUANTUM-CHEMISTRY | Algorithms
Journal Article
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 Computational Chemistry, ISSN 0192-8651, 01/2015, Volume 36, Issue 2, pp. 129 - 135
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 10/2013, Volume 34, Issue 26, pp. 2284 - 2292
A new high performance parallel implementation of the general Effective Fragment Potential (EFP) method in a form of a portable software library called libefp... 
EFP • library • modular software • parallel | library | parallel | EFP | modular software | APPROXIMATE FORMULA | ALGORITHMS | CHEMISTRY, MULTIDISCIPLINARY | CLOSED-SHELL MOLECULES | INTERMOLECULAR PAULI REPULSION | CHEMISTRY | DYNAMICS | SYSTEMS | DAMPING FUNCTIONS | DISTRIBUTED MULTIPOLE ANALYSIS | PROGRAM | Internet software | Methods
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 01/2015, Volume 36, Issue 2, pp. 129 - 135
A new hybrid MPI/OpenMP parallelization scheme is introduced for the Effective Fragment Potential (EFP) method implemented in the libefp software library. The... 
Effective Fragment Potential | libefp | parallel | OpenMP | Message Passing Interface | Effective fragment potential | Message passing interface | Parallel | Libefp | ANIONS | INTERMOLECULAR PAULI REPULSION | APPROXIMATE FORMULA | ENERGIES | SOLVATION | CHEMISTRY, MULTIDISCIPLINARY | MOLECULES
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 05/2013, Volume 34, Issue 12, pp. 1060 - 1070
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2010, Volume 6, Issue 1, pp. 184 - 189
Deamidation of asparagine residues represents one of the main routes for the post-translational modification of protein sequences. We computed the estimates of... 
Reaction Mechanisms | METADYNAMICS | MECHANISM | ASPARTIC-ACID | AB-INITIO | ISOMERIZATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | DEGRADATION | RACEMIZATION | DEAMIDATION | PROTEINS | RESIDUES
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2009, Volume 11, Issue 24, pp. 4804 - 4807
Opening the Arg-Glu salt bridge in myosin, which presumably succeeds the myosin-catalyzed hydrolysis of adenosine triphosphate, was modeled computationally on... 
ATP HYDROLYSIS | MOLECULAR-DYNAMICS | MECHANISM | ACTIN | MOTOR | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | RELEASE | PROTEINS | Thermodynamics | Quantum Theory | Computer Simulation | Models, Molecular | Protein Conformation | Myosins - chemistry | Arginine - chemistry | Glutamic Acid - chemistry
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 05/2013, Volume 34, Issue 12, pp. 1060 - 1070
Journal Article
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