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Publication years (Num. hits)
1995-2013 (16) 2014-2019 (12)
Publication types (Num. hits)
article(11) incollection(1) inproceedings(16)
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Found 28 publication records. Showing 28 according to the selection in the facets
Hits ? Authors Title Venue Year Link Author keywords
129Theresa L. Windus, Eric J. Bylaska, Michel Dupuis, So Hirata, Lisa Pollack, Dayle M. Smith, Tjerk P. Straatsma, Edoardo Aprà NWChem: New Functionality. Search on Bibsonomy International Conference on Computational Science The full citation details ... 2003 DBLP  DOI  BibTeX  RDF
55Vinod Tipparaju, Edoardo Aprà, Weikuan Yu, Jeffrey S. Vetter Enabling a highly-scalable global address space model for petascale computing. Search on Bibsonomy Conf. Computing Frontiers The full citation details ... 2010 DBLP  DOI  BibTeX  RDF armci, nwchem, xt5, ga, gas, flow control, pgas, global address space, global arrays
55Teena P. Gulabani, Masha Sosonkina, Mark S. Gordon, Curtis L. Janssen, Joseph P. Kenny, Heather Netzloff, Theresa L. Windus Development of high performance scientific components for interoperability of computing packages. Search on Bibsonomy SpringSim The full citation details ... 2009 DBLP  DOI  BibTeX  RDF NWChem, QM/MM modeling, TAU, interoperability, common component architecture
49Oreste Villa, Sriram Krishnamoorthy, Jarek Nieplocha, David M. Brown Jr. Scalable transparent checkpoint-restart of global address space applications on virtual machines over infiniband. Search on Bibsonomy Conf. Computing Frontiers The full citation details ... 2009 DBLP  DOI  BibTeX  RDF checkpoint-restart, virtual machines, infiniband, global address space
49Manojkumar Krishnan, Yuri Alexeev, Theresa L. Windus, Jarek Nieplocha Multilevel Parallelism in Computational Chemistry using Common Component Architecture and Global Arrays. Search on Bibsonomy SC The full citation details ... 2005 DBLP  DOI  BibTeX  RDF
31Rion Dooley, Kent F. Milfeld, Chona Guiang, Sudhakar Pamidighantam, Gabrielle Allen From Proposal to Production: Lessons Learned Developing the Computational Chemistry Grid Cyberinfrastructure. Search on Bibsonomy J. Grid Comput. The full citation details ... 2006 DBLP  DOI  BibTeX  RDF GridChem, CCG, MolPro, NWchem, GAMESS, Grid, Cyberinfrastructure, Chemistry, Gaussian
30Guang Hao Low, Nicholas P. Bauman, Christopher E. Granade, Bo Peng, Nathan Wiebe, Eric J. Bylaska, Dave Wecker, Sriram Krishnamoorthy, Martin Roetteler, Karol Kowalski, Matthias Troyer, Nathan A. Baker Q# and NWChem: Tools for Scalable Quantum Chemistry on Quantum Computers. Search on Bibsonomy CoRR The full citation details ... 2019 DBLP  BibTeX  RDF
30Heike Jagode, Anthony Danalis, Jack J. Dongarra Accelerating NWChem Coupled Cluster through dataflow-based execution. Search on Bibsonomy Int. J. High Perform. Comput. Appl. The full citation details ... 2018 DBLP  DOI  BibTeX  RDF
30Teerapong Pirojsirikul, Andreas W. Götz, John H. Weare, Ross C. Walker, Karol Kowalski, Marat Valiev Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution. Search on Bibsonomy J. Comput. Chem. The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
30Marcus D. Hanwell, Wibe A. de Jong, Christopher J. Harris 0004 Open Chemistry: RESTful Web APIs, JSON, NWChem and the Modern Web Application. Search on Bibsonomy CoRR The full citation details ... 2017 DBLP  BibTeX  RDF
30Marcus D. Hanwell, Wibe A. de Jong, Christopher J. Harris 0004 Open chemistry: RESTful web APIs, JSON, NWChem and the modern web application. Search on Bibsonomy J. Cheminformatics The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
30Eric J. Bylaska, Mathias Jacquelin, Wibe A. de Jong, Jeff R. Hammond, Michael Klemm Performance Evaluation of NWChem Ab-Initio Molecular Dynamics (AIMD) Simulations on the Intel® Xeon Phi™ Processor. Search on Bibsonomy ISC Workshops The full citation details ... 2017 DBLP  DOI  BibTeX  RDF
30Vaibhav Sundriyal, Ellie Fought, Masha Sosonkina, Theresa L. Windus Evaluating effects of application based and automatic energy saving strategies on NWChem. Search on Bibsonomy SpringSim (HPC) The full citation details ... 2017 DBLP  BibTeX  RDF
30Vaibhav Sundriyal, Ellie Fought, Masha Sosonkina, Theresa L. Windus Power profiling and evaluating the effect of frequency scaling on NWChem. Search on Bibsonomy SpringSim (HPS) The full citation details ... 2016 DBLP  BibTeX  RDF
30Min Si, Antonio J. Peña, Jeff R. Hammond, Pavan Balaji, Yutaka Ishikawa Scaling NWChem with Efficient and Portable Asynchronous Communication in MPI RMA. Search on Bibsonomy CCGRID The full citation details ... 2015 DBLP  DOI  BibTeX  RDF
30Heike Jagode, Anthony Danalis, George Bosilca, Jack J. Dongarra Accelerating NWChem Coupled Cluster Through Dataflow-Based Execution. Search on Bibsonomy PPAM (1) The full citation details ... 2015 DBLP  DOI  BibTeX  RDF
30Hongzhang Shan, Samuel Williams 0001, Wibe de Jong, Leonid Oliker Thread-level parallelization and optimization of NWChem for the Intel MIC architecture. Search on Bibsonomy PMAM@PPoPP The full citation details ... 2015 DBLP  DOI  BibTeX  RDF
30Upakarasamy Lourderaj, Rui Sun, Swapnil C. Kohale, George L. Barnes, Wibe A. de Jong, Theresa L. Windus, William L. Hase The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory. Search on Bibsonomy Comput. Phys. Commun. The full citation details ... 2014 DBLP  DOI  BibTeX  RDF
30Wibe A. de Jong, Andrew M. Walker, Marcus D. Hanwell From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language. Search on Bibsonomy J. Cheminformatics The full citation details ... 2013 DBLP  DOI  BibTeX  RDF
30Hongzhang Shan, Brian Austin, Wibe de Jong, Leonid Oliker, Nicholas J. Wright, Edoardo Aprà Performance Tuning of Fock Matrix and Two-Electron Integral Calculations for NWChem on Leading HPC Platforms. Search on Bibsonomy PMBS@SC The full citation details ... 2013 DBLP  DOI  BibTeX  RDF
30Priyanka Ghosh, Jeff R. Hammond, Sayan Ghosh, Barbara M. Chapman Performance Analysis of the NWChem TCE for Different Communication Patterns. Search on Bibsonomy PMBS@SC The full citation details ... 2013 DBLP  DOI  BibTeX  RDF
30Jeff R. Hammond, Sriram Krishnamoorthy, Sameer Shende, Nichols A. Romero, Allen D. Malony Performance characterization of global address space applications: a case study with NWChem. Search on Bibsonomy Concurr. Comput. Pract. Exp. The full citation details ... 2012 DBLP  DOI  BibTeX  RDF
30Niranjan Govind, Eric J. Bylaska, Wibe A. de Jong, Karol Kowalski, Tjerk P. Straatsma, Marat Valiev, Hubertus Johannes Jacobus Van Dam NWChem. Search on Bibsonomy Encyclopedia of Parallel Computing The full citation details ... 2011 DBLP  DOI  BibTeX  RDF
30James Dinan, Pavan Balaji, Jeff R. Hammond, Sriram Krishnamoorthy, Vinod Tipparaju Poster: High-level, one-sided programming models on MPI: a case study with global arrays and NWChem. Search on Bibsonomy SC Companion The full citation details ... 2011 DBLP  DOI  BibTeX  RDF
30Marat Valiev, Eric J. Bylaska, Niranjan Govind, Karol Kowalski, Tjerk P. Straatsma, Hubertus Johannes Jacobus Van Dam, D. Wang, Jarek Nieplocha, Edoardo Aprà, Theresa L. Windus, Wibe A. de Jong NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations. Search on Bibsonomy Comput. Phys. Commun. The full citation details ... 2010 DBLP  DOI  BibTeX  RDF
30Tjerk P. Straatsma, James Andrew McCammon Load balancing of molecular dynamics simulation with NWChem. Search on Bibsonomy IBM Syst. J. The full citation details ... 2001 DBLP  DOI  BibTeX  RDF
30Martyn F. Guest, Edoardo Aprà, David E. Bernholdt, Herbert A. Früchtl, Robert J. Harrison, Ricky A. Kendall, R. A. Kutteh, X. Long, John B. Nicholas, Jeffrey A. Nichols, H. L. Taylor, Adrian T. Wong, George I. Fann, Richard J. Littlefield, Jarek Nieplocha High Performance Computational Chemistry: NWChem and Fully Distributed Parallel Applications. Search on Bibsonomy PARA The full citation details ... 1995 DBLP  DOI  BibTeX  RDF
25Daniel Cociorva, Gerald Baumgartner, Chi-Chung Lam, P. Sadayappan, J. Ramanujam, Marcel Nooijen, David E. Bernholdt, Robert J. Harrison Space-Time Trade-Off Optimization for a Class of Electronic Structure Calculations. Search on Bibsonomy PLDI The full citation details ... 2002 DBLP  DOI  BibTeX  RDF tile size selection, loop transformation, loop fusion
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