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Theresa L. Windus
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2020 – today
- 2023
- [j19]Zachery Crandall
, Blake Mulnix, Branden Butler, Theresa L. Windus
CMakePPLang: An object-oriented extension to CMake. J. Open Source Softw. 8(90): 5711 (2023) - 2021
- [j18]David B. Williams-Young
Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx. Parallel Comput. 108: 102829 (2021)
2010 – 2019
- 2019
- [j17]Ryan M. Richard
Developing a Computational Chemistry Framework for the Exascale Era. Comput. Sci. Eng. 21(2): 48-58 (2019) - [j16]Ellie Fought, Vaibhav Sundriyal, Masha Sosonkina, Theresa L. Windus
Improving efficiency of semi-direct møller-plesset second-order perturbation methods through oversubscription on multiple nodes. J. Comput. Chem. 40(24): 2146-2157 (2019) - [j15]Benjamin P. Pritchard
New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community. J. Chem. Inf. Model. 59(11): 4814-4820 (2019) - 2017
- [j14]Ellie Fought
Saving time and energy with oversubscription and semi-direct Møller-Plesset second order perturbation methods. J. Comput. Chem. 38(11): 830-841 (2017) - [j13]Federico Zahariev
ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data. J. Chem. Inf. Model. 57(3): 391-396 (2017) - [c13]Vaibhav Sundriyal, Ellie Fought, Masha Sosonkina, Theresa L. Windus:
Evaluating effects of application based and automatic energy saving strategies on NWChem. SpringSim (HPC) 2017: 16:1-16:12 - 2016
- [c12]Vaibhav Sundriyal, Ellie Fought, Masha Sosonkina, Theresa L. Windus:
Power profiling and evaluating the effect of frequency scaling on NWChem. SpringSim (HPS) 2016: 19 - 2014
- [j12]Upakarasamy Lourderaj
The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory. Comput. Phys. Commun. 185(3): 1074-1080 (2014) - [j11]Johannes M. Dieterich, David B. Krisiloff, Alexander Gaenko
Shared-memory parallelization of a local correlation multi-reference CI program. Comput. Phys. Commun. 185(12): 3175-3188 (2014) - [c11]Heike McCraw, Anthony Danalis, Thomas Hérault
Utilizing dataflow-based execution for coupled cluster methods. CLUSTER 2014: 296-297 - 2012
- [c10]Humayun Arafat, P. Sadayappan, James Dinan, Sriram Krishnamoorthy, Theresa L. Windus
Load Balancing of Dynamical Nucleation Theory Monte Carlo Simulations through Resource Sharing Barriers. IPDPS 2012: 285-295 - 2010
- [j10]Marat Valiev
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations. Comput. Phys. Commun. 181(9): 1477-1489 (2010)
2000 – 2009
- 2009
- [j9]Lonnie D. Crosby
Implementation of dynamical nucleation theory with quantum potentials. J. Comput. Chem. 30(5): 743-749 (2009) - [c9]Li Li, Joseph P. Kenny, Meng-Shiou Wu, Kevin A. Huck
Adaptive Application Composition in Quantum Chemistry. QoSA 2009: 194-211 - [c8]Teena 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. SpringSim 2009 - 2008
- [j8]Joseph P. Kenny, Curtis L. Janssen, Mark S. Gordon, Masha Sosonkina, Theresa L. Windus
A component approach to collaborative scientific software development: Tools and techniques utilized by the Quantum Chemistry Science Application Partnership. Sci. Program. 16(4): 287-296 (2008) - [c7]Meng-Shiou Wu, Hirotoshi Mori, Jonathan L. Bentz, Theresa L. Windus, Heather Netzloff, Masha Sosonkina, Mark S. Gordon:
Constructing a performance database for large-scale quantum chemistry packages. SpringSim 2008: 393-400 - 2007
- [j7]Yuri Alexeev
A parallel distributed data CPHF algorithm for analytic Hessians. J. Comput. Chem. 28(10): 1685-1694 (2007) - [j6]Joseph P. Kenny, Curtis L. Janssen, Edward F. Valeev
Components for integral evaluation in quantum chemistry. J. Comput. Chem. 29(4): 562-577 (2007) - [j5]Karen Schuchardt, Brett T. Didier, Todd Elsethagen, Lisong Sun, Vidhya Gurumoorthi, Jared Chase, Jun Li, Theresa L. Windus
Basis Set Exchange: A Community Database for Computational Sciences. J. Chem. Inf. Model. 47(3): 1045-1052 (2007) - 2006
- [j4]David E. Bernholdt
A Component Architecture for High-Performance Scientific Computing. Int. J. High Perform. Comput. Appl. 20(2): 163-202 (2006) - [c6]Joseph P. Kenny, Curtis L. Janssen, Ida M. B. Nielsen, Manojkumar Krishnan, Vidhya Gurumoorthi, Edward F. Valeev
Poster reception - Component architectures for quantum chemistry: forging new capabilities and insights. SC 2006: 137 - 2005
- [j3]James D. Myers
A Collaborative Informatics Infrastructure for Multi-Scale Science. Clust. Comput. 8(4): 243-253 (2005) - [c5]Manojkumar Krishnan, Yuri Alexeev, Theresa L. Windus
Multilevel Parallelism in Computational Chemistry using Common Component Architecture and Global Arrays. SC 2005: 23 - 2004
- [j2]Joseph P. Kenny, Steven Benson, Yuri Alexeev
Component-based integration of chemistry and optimization software. J. Comput. Chem. 25(14): 1717-1725 (2004) - [c4]James D. Myers
A Collaborative Informatics Infrastructure for Multi-scale Science. CLADE 2004: 24 - 2003
- [c3]Carmen M. Pancerella, John C. Hewson, Wendy S. Koegler, David Leahy, Michael Lee, Larry A. Rahn, Christine L. Yang, James D. Myers, Brett T. Didier, Renata McCoy, Karen Schuchardt, Eric G. Stephan, Theresa L. Windus, Kaizar Amin, Sandra Bittner, Carina Lansing, Michael Minkoff, Sandeep Nijsure, Gregor von Laszewski, Reinhardt Pinzon, Branko Ruscic, Al Wagner, Baoshan Wang, William Pitz, Yen-Ling Ho, David Montoya, Lili Xu, Thomas C. Allison, William H. Green Jr., Michael Frenklach:
Metadata in the Collaboratory for Multi-Scale Chemical Science. Dublin Core Conference 2003: 121-129 - [c2]Theresa L. Windus
NWChem: New Functionality. International Conference on Computational Science 2003: 168-180 - 2002
- [c1]Yuri Alexeev, Michael W. Schmidt, Theresa L. Windus
Performance and Implementation of Distributed Data CPHF and SCF Algorithms. CLUSTER 2002: 135-
1990 – 1999
- 1993
- [j1]Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz, Steven T. Elbert, Mark S. Gordon, Jan H. Jensen
General atomic and molecular electronic structure system. J. Comput. Chem. 14(11): 1347-1363 (1993)
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