Theresa L. Windus - researchr alias

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Viewing Publication 1 - 32 from 32

2023

CMakePPLang: An object-oriented extension to CMakeZachery Crandall, Blake Mulnix, Branden Butler, Theresa L. Windus, Ryan M. Richard. jossw, 8(90):5711, October 2023. [doi]

2021

Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemExDavid B. Williams-Young, Abhishek Bagusetty, Wibe A. de Jong, Douglas Doerfler, Hubertus Johannes Jacobus Van Dam, Álvaro Vázquez-Mayagoitia, Theresa L. Windus, Chao Yang 0001. pc, 108:102829, 2021. [doi]

2019

2017

2016

Power profiling and evaluating the effect of frequency scaling on NWChemVaibhav Sundriyal, Ellie Fought, Masha Sosonkina, Theresa L. Windus. springsim 2016: 19 [doi]

2014

2012

Load Balancing of Dynamical Nucleation Theory Monte Carlo Simulations through Resource Sharing BarriersHumayun Arafat, P. Sadayappan, James Dinan, Sriram Krishnamoorthy, Theresa L. Windus. ipps 2012: 285-295 [doi]

2010

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulationsMarat Valiev, Eric J. Bylaska, N. Govind, K. Kowalski, Tjerk P. Straatsma, H. J. J. Van Dam, D. Wang, Jarek Nieplocha, Edoardo Aprà, Theresa L. Windus, Wibe A. deJong. cphysics, 181(9):1477-1489, 2010. [doi]

2009

2008

A component approach to collaborative scientific software development: Tools and techniques utilized by the Quantum Chemistry Science Application PartnershipJoseph P. Kenny, Curtis L. Janssen, Mark S. Gordon, Masha Sosonkina, Theresa L. Windus. sp, 16(4):287-296, 2008. [doi]

Constructing a performance database for large-scale quantum chemistry packagesMeng-Shiou Wu, Hirotoshi Mori, Jonathan L. Bentz, Theresa L. Windus, Heather Netzloff, Masha Sosonkina, Mark S. Gordon. springsim 2008: 393-400 [doi]

2007

2006

2005

2004

2003

2002

Performance and Implementation of Distributed Data CPHF and SCF AlgorithmsYuri Alexeev, Michael W. Schmidt, Theresa L. Windus, Mark S. Gordon, Ricky A. Kendall. cluster 2002: 135 [doi]

1993

General atomic and molecular electronic structure systemMichael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz, Steven T. Elbert, Mark S. Gordon, Jan H. Jensen, Shiro Koseki, Nikita Matsunaga, Kiet A. Nguyen, Shujun Su, Theresa L. Windus, Michel Dupuis, John A. Montgomery Jr.. jcc, 14(11):1347-1363, 1993. [doi]

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