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ORCIDBibTeX records: Theresa L. Windus
@article{DBLP:journals/jossw/CrandallMBWR23,
author = {Zachery Crandall and
Blake Mulnix and
Branden Butler and
Theresa L. Windus and
Ryan M. Richard},
title = {CMakePPLang: An object-oriented extension to CMake},
journal = {J. Open Source Softw.},
volume = {8},
number = {90},
pages = {5711},
year = {2023},
url = {https://doi.org/10.21105/joss.05711},
doi = {10.21105/JOSS.05711},
timestamp = {Sat, 14 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jossw/CrandallMBWR23.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/pc/Williams-YoungB21,
author = {David B. Williams{-}Young and
Abhishek Bagusetty and
Wibe A. de Jong and
Douglas Doerfler and
Hubertus Johannes Jacobus Van Dam and
{\'{A}}lvaro V{\'{a}}zquez{-}Mayagoitia and
Theresa L. Windus and
Chao Yang},
title = {Achieving performance portability in Gaussian basis set density functional
theory on accelerator based architectures in NWChemEx},
journal = {Parallel Comput.},
volume = {108},
pages = {102829},
year = {2021},
url = {https://doi.org/10.1016/j.parco.2021.102829},
doi = {10.1016/J.PARCO.2021.102829},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/pc/Williams-YoungB21.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/cse/RichardBBKPVHJW19,
author = {Ryan M. Richard and
Colleen Bertoni and
Jeffery S. Boschen and
Kristopher Keipert and
Benjamin P. Pritchard and
Edward F. Valeev and
Robert J. Harrison and
Wibe A. de Jong and
Theresa L. Windus},
title = {Developing a Computational Chemistry Framework for the Exascale Era},
journal = {Comput. Sci. Eng.},
volume = {21},
number = {2},
pages = {48--58},
year = {2019},
url = {https://doi.org/10.1109/MCSE.2018.2884921},
doi = {10.1109/MCSE.2018.2884921},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/cse/RichardBBKPVHJW19.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FoughtSSW19,
author = {Ellie Fought and
Vaibhav Sundriyal and
Masha Sosonkina and
Theresa L. Windus},
title = {Improving efficiency of semi-direct m{\o}ller-plesset second-order
perturbation methods through oversubscription on multiple nodes},
journal = {J. Comput. Chem.},
volume = {40},
number = {24},
pages = {2146--2157},
year = {2019},
url = {https://doi.org/10.1002/jcc.25866},
doi = {10.1002/JCC.25866},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/FoughtSSW19.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PritchardADGW19,
author = {Benjamin P. Pritchard and
Doaa Altarawy and
Brett T. Didier and
Tara D. Gibson and
Theresa L. Windus},
title = {New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular
Sciences Community},
journal = {J. Chem. Inf. Model.},
volume = {59},
number = {11},
pages = {4814--4820},
year = {2019},
url = {https://doi.org/10.1021/acs.jcim.9b00725},
doi = {10.1021/ACS.JCIM.9B00725},
timestamp = {Tue, 01 Jun 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PritchardADGW19.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/FoughtSSW17,
author = {Ellie Fought and
Vaibhav Sundriyal and
Masha Sosonkina and
Theresa L. Windus},
title = {Saving time and energy with oversubscription and semi-direct M{\o}ller-Plesset
second order perturbation methods},
journal = {J. Comput. Chem.},
volume = {38},
number = {11},
pages = {830--841},
year = {2017},
url = {https://doi.org/10.1002/jcc.24756},
doi = {10.1002/JCC.24756},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/FoughtSSW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZaharievSGWD17,
author = {Federico Zahariev and
Nuwan De Silva and
Mark S. Gordon and
Theresa L. Windus and
Marilu Dick{-}Perez},
title = {ParFit: {A} Python-Based Object-Oriented Program for Fitting Molecular
Mechanics Parameters to ab Initio Data},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {3},
pages = {391--396},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00654},
doi = {10.1021/ACS.JCIM.6B00654},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZaharievSGWD17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/springsim/SundriyalFSW17,
author = {Vaibhav Sundriyal and
Ellie Fought and
Masha Sosonkina and
Theresa L. Windus},
editor = {Luk{\'{a}}s Polok and
Masha Sosonkina and
William I. Thacker and
Josef Weinbub},
title = {Evaluating effects of application based and automatic energy saving
strategies on NWChem},
booktitle = {Proceedings of the 25th High Performance Computing Symposium, Virginia
Beach, VA, USA, April 23 - 26, 2017},
pages = {16:1--16:12},
publisher = {{ACM}},
year = {2017},
url = {http://dl.acm.org/citation.cfm?id=3108112},
timestamp = {Wed, 28 Feb 2018 18:06:51 +0100},
biburl = {https://dblp.org/rec/conf/springsim/SundriyalFSW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/springsim/SundriyalFSW16,
author = {Vaibhav Sundriyal and
Ellie Fought and
Masha Sosonkina and
Theresa L. Windus},
editor = {Josef Weinbub and
Marc Baboulin and
William I. Thacker and
Luk{\'{a}}s Polok},
title = {Power profiling and evaluating the effect of frequency scaling on
NWChem},
booktitle = {Proceedings of the 24th High Performance Computing Symposium, Pasadena,
{HPC} 2016, part of the 2016 Spring Simulation Multiconference, SpringSim
'16, CA, USA, April 3-6, 2016},
pages = {19},
publisher = {{ACM}},
year = {2016},
url = {http://dl.acm.org/citation.cfm?id=2972988},
timestamp = {Mon, 12 Dec 2016 09:57:49 +0100},
biburl = {https://dblp.org/rec/conf/springsim/SundriyalFSW16.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/cphysics/LourderajSKBdWH14,
author = {Upakarasamy Lourderaj and
Rui Sun and
Swapnil C. Kohale and
George L. Barnes and
Wibe A. de Jong and
Theresa L. Windus and
William L. Hase},
title = {The VENUS/NWChem software package. Tight coupling between chemical
dynamics simulations and electronic structure theory},
journal = {Comput. Phys. Commun.},
volume = {185},
number = {3},
pages = {1074--1080},
year = {2014},
url = {https://doi.org/10.1016/j.cpc.2013.11.011},
doi = {10.1016/J.CPC.2013.11.011},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/cphysics/LourderajSKBdWH14.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/cphysics/DieterichKGLWGC14,
author = {Johannes M. Dieterich and
David B. Krisiloff and
Alexander Gaenko and
Florian Libisch and
Theresa L. Windus and
Mark S. Gordon and
Emily A. Carter},
title = {Shared-memory parallelization of a local correlation multi-reference
{CI} program},
journal = {Comput. Phys. Commun.},
volume = {185},
number = {12},
pages = {3175--3188},
year = {2014},
url = {https://doi.org/10.1016/j.cpc.2014.08.016},
doi = {10.1016/J.CPC.2014.08.016},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/cphysics/DieterichKGLWGC14.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/cluster/McCrawDHBDKW14,
author = {Heike McCraw and
Anthony Danalis and
Thomas H{\'{e}}rault and
George Bosilca and
Jack J. Dongarra and
Karol Kowalski and
Theresa L. Windus},
title = {Utilizing dataflow-based execution for coupled cluster methods},
booktitle = {2014 {IEEE} International Conference on Cluster Computing, {CLUSTER}
2014, Madrid, Spain, September 22-26, 2014},
pages = {296--297},
publisher = {{IEEE} Computer Society},
year = {2014},
url = {https://doi.org/10.1109/CLUSTER.2014.6968738},
doi = {10.1109/CLUSTER.2014.6968738},
timestamp = {Thu, 23 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/conf/cluster/McCrawDHBDKW14.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/ipps/ArafatSDKW12,
author = {Humayun Arafat and
P. Sadayappan and
James Dinan and
Sriram Krishnamoorthy and
Theresa L. Windus},
title = {Load Balancing of Dynamical Nucleation Theory Monte Carlo Simulations
through Resource Sharing Barriers},
booktitle = {26th {IEEE} International Parallel and Distributed Processing Symposium,
{IPDPS} 2012, Shanghai, China, May 21-25, 2012},
pages = {285--295},
publisher = {{IEEE} Computer Society},
year = {2012},
url = {https://doi.org/10.1109/IPDPS.2012.35},
doi = {10.1109/IPDPS.2012.35},
timestamp = {Fri, 24 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/conf/ipps/ArafatSDKW12.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/cphysics/ValievBGKSDWNAWd10,
author = {Marat Valiev and
Eric J. Bylaska and
Niranjan Govind and
Karol Kowalski and
Tjerk P. Straatsma and
Hubertus Johannes Jacobus Van Dam and
D. Wang and
Jarek Nieplocha and
Edoardo Apr{\`{a}} and
Theresa L. Windus and
Wibe A. de Jong},
title = {NWChem: {A} comprehensive and scalable open-source solution for large
scale molecular simulations},
journal = {Comput. Phys. Commun.},
volume = {181},
number = {9},
pages = {1477--1489},
year = {2010},
url = {https://doi.org/10.1016/j.cpc.2010.04.018},
doi = {10.1016/J.CPC.2010.04.018},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/cphysics/ValievBGKSDWNAWd10.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/CrosbyKW09,
author = {Lonnie D. Crosby and
Shawn M. Kathmann and
Theresa L. Windus},
title = {Implementation of dynamical nucleation theory with quantum potentials},
journal = {J. Comput. Chem.},
volume = {30},
number = {5},
pages = {743--749},
year = {2009},
url = {https://doi.org/10.1002/jcc.21098},
doi = {10.1002/JCC.21098},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/CrosbyKW09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/qosa/LiKWHGGJMMNNW09,
author = {Li Li and
Joseph P. Kenny and
Meng{-}Shiou Wu and
Kevin A. Huck and
Alexander Gaenko and
Mark S. Gordon and
Curtis L. Janssen and
Lois C. McInnes and
Hirotoshi Mori and
Heather Netzloff and
Boyana Norris and
Theresa L. Windus},
editor = {Raffaela Mirandola and
Ian Gorton and
Christine Hofmeister},
title = {Adaptive Application Composition in Quantum Chemistry},
booktitle = {Architectures for Adaptive Software Systems, 5th International Conference
on the Quality of Software Architectures, QoSA 2009, East Stroudsburg,
PA, USA, June 24-26, 2009, Proceedings},
series = {Lecture Notes in Computer Science},
volume = {5581},
pages = {194--211},
publisher = {Springer},
year = {2009},
url = {https://doi.org/10.1007/978-3-642-02351-4\_13},
doi = {10.1007/978-3-642-02351-4\_13},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/conf/qosa/LiKWHGGJMMNNW09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/springsim/GulabaniSGJKNW09,
author = {Teena P. Gulabani and
Masha Sosonkina and
Mark S. Gordon and
Curtis L. Janssen and
Joseph P. Kenny and
Heather Netzloff and
Theresa L. Windus},
editor = {Gabriel A. Wainer and
Clifford A. Shaffer and
Robert M. McGraw and
Michael J. Chinni},
title = {Development of high performance scientific components for interoperability
of computing packages},
booktitle = {Proceedings of the 2009 Spring Simulation Multiconference, SpringSim
2009, San Diego, California, USA, March 22-27, 2009},
publisher = {{SCS/ACM}},
year = {2009},
url = {http://dl.acm.org/citation.cfm?id=1639809.1639926},
timestamp = {Mon, 10 Dec 2012 00:00:00 +0100},
biburl = {https://dblp.org/rec/conf/springsim/GulabaniSGJKNW09.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/sp/KennyJGSW08,
author = {Joseph P. Kenny and
Curtis L. Janssen and
Mark S. Gordon and
Masha Sosonkina and
Theresa L. Windus},
title = {A component approach to collaborative scientific software development:
Tools and techniques utilized by the Quantum Chemistry Science Application
Partnership},
journal = {Sci. Program.},
volume = {16},
number = {4},
pages = {287--296},
year = {2008},
url = {https://doi.org/10.3233/SPR-2008-0264},
doi = {10.3233/SPR-2008-0264},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/sp/KennyJGSW08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/springsim/WuMBWNSG08,
author = {Meng{-}Shiou Wu and
Hirotoshi Mori and
Jonathan L. Bentz and
Theresa L. Windus and
Heather Netzloff and
Masha Sosonkina and
Mark S. Gordon},
editor = {Hassan Rajaei and
Gabriel A. Wainer and
Michael J. Chinni},
title = {Constructing a performance database for large-scale quantum chemistry
packages},
booktitle = {Proceedings of the 2008 Spring Simulation Multiconference, SpringSim
2008, Ottawa, Canada, April 14-17, 2008},
pages = {393--400},
publisher = {{SCS/ACM}},
year = {2008},
url = {http://dl.acm.org/citation.cfm?id=1400549.1400609},
timestamp = {Mon, 10 Dec 2012 00:00:00 +0100},
biburl = {https://dblp.org/rec/conf/springsim/WuMBWNSG08.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/AlexeevSWG07,
author = {Yuri Alexeev and
Michael W. Schmidt and
Theresa L. Windus and
Mark S. Gordon},
title = {A parallel distributed data {CPHF} algorithm for analytic Hessians},
journal = {J. Comput. Chem.},
volume = {28},
number = {10},
pages = {1685--1694},
year = {2007},
url = {https://doi.org/10.1002/jcc.20633},
doi = {10.1002/JCC.20633},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/AlexeevSWG07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KennyJVW07,
author = {Joseph P. Kenny and
Curtis L. Janssen and
Edward F. Valeev and
Theresa L. Windus},
title = {Components for integral evaluation in quantum chemistry},
journal = {J. Comput. Chem.},
volume = {29},
number = {4},
pages = {562--577},
year = {2007},
url = {https://doi.org/10.1002/jcc.20815},
doi = {10.1002/JCC.20815},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/KennyJVW07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchuchardtDESGCLW07,
author = {Karen Schuchardt and
Brett T. Didier and
Todd Elsethagen and
Lisong Sun and
Vidhya Gurumoorthi and
Jared Chase and
Jun Li and
Theresa L. Windus},
title = {Basis Set Exchange: {A} Community Database for Computational Sciences},
journal = {J. Chem. Inf. Model.},
volume = {47},
number = {3},
pages = {1045--1052},
year = {2007},
url = {https://doi.org/10.1021/ci600510j},
doi = {10.1021/CI600510J},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SchuchardtDESGCLW07.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/ijhpca/BernholdtAABCDDEEGKKKKLLLMMNNPRSWZ06,
author = {David E. Bernholdt and
Benjamin A. Allan and
Robert C. Armstrong and
Felipe Bertrand and
Kenneth Chiu and
Tamara Dahlgren and
Kostadin Damevski and
Wael R. Elwasif and
Thomas Epperly and
Madhusudhan Govindaraju and
Daniel S. Katz and
James Arthur Kohl and
Manojkumar Krishnan and
Gary Kumfert and
Jay Walter Larson and
Sophia Lefantzi and
Michael J. Lewis and
Allen D. Malony and
Lois C. McInnes and
Jarek Nieplocha and
Boyana Norris and
Steven G. Parker and
Jaideep Ray and
Sameer Shende and
Theresa L. Windus and
Shujia Zhou},
title = {A Component Architecture for High-Performance Scientific Computing},
journal = {Int. J. High Perform. Comput. Appl.},
volume = {20},
number = {2},
pages = {163--202},
year = {2006},
url = {https://doi.org/10.1177/1094342006064488},
doi = {10.1177/1094342006064488},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/ijhpca/BernholdtAABCDDEEGKKKKLLLMMNNPRSWZ06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/sc/KennyJNKGVW06,
author = {Joseph P. Kenny and
Curtis L. Janssen and
Ida M. B. Nielsen and
Manojkumar Krishnan and
Vidhya Gurumoorthi and
Edward F. Valeev and
Theresa L. Windus},
title = {Poster reception - Component architectures for quantum chemistry:
forging new capabilities and insights},
booktitle = {Proceedings of the {ACM/IEEE} {SC2006} Conference on High Performance
Networking and Computing, November 11-17, 2006, Tampa, FL, {USA}},
pages = {137},
publisher = {{ACM} Press},
year = {2006},
url = {https://doi.org/10.1145/1188455.1188598},
doi = {10.1145/1188455.1188598},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/conf/sc/KennyJNKGVW06.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/cluster/MyersABDFGHHKLLLMMNLMOPPPRRSSWWY05,
author = {James D. Myers and
Thomas C. Allison and
Sandra Bittner and
Brett T. Didier and
Michael Frenklach and
William H. Green Jr. and
Yen{-}Ling Ho and
John C. Hewson and
Wendy S. Koegler and
Carina Lansing and
David Leahy and
Michael Lee and
Renata McCoy and
Michael Minkoff and
Sandeep Nijsure and
Gregor von Laszewski and
David Montoya and
Luwi Oluwole and
Carmen M. Pancerella and
Reinhardt Pinzon and
William Pitz and
Larry A. Rahn and
Branko Ruscic and
Karen Schuchardt and
Eric G. Stephan and
Al Wagner and
Theresa L. Windus and
Christine L. Yang},
title = {A Collaborative Informatics Infrastructure for Multi-Scale Science},
journal = {Clust. Comput.},
volume = {8},
number = {4},
pages = {243--253},
year = {2005},
url = {https://doi.org/10.1007/s10586-005-4092-4},
doi = {10.1007/S10586-005-4092-4},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/cluster/MyersABDFGHHKLLLMMNLMOPPPRRSSWWY05.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/sc/KrishnanAWN05,
author = {Manojkumar Krishnan and
Yuri Alexeev and
Theresa L. Windus and
Jarek Nieplocha},
title = {Multilevel Parallelism in Computational Chemistry using Common Component
Architecture and Global Arrays},
booktitle = {Proceedings of the {ACM/IEEE} {SC2005} Conference on High Performance
Networking and Computing, November 12-18, 2005, Seattle, WA, USA,
CD-Rom},
pages = {23},
publisher = {{IEEE} Computer Society},
year = {2005},
url = {https://doi.org/10.1109/SC.2005.46},
doi = {10.1109/SC.2005.46},
timestamp = {Fri, 24 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/conf/sc/KrishnanAWN05.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/KennyBASJMKNJFW04,
author = {Joseph P. Kenny and
Steven Benson and
Yuri Alexeev and
Jason Sarich and
Curtis L. Janssen and
Lois Curfman McInnes and
Manojkumar Krishnan and
Jarek Nieplocha and
Elizabeth Jurrus and
Carl Fahlstrom and
Theresa L. Windus},
title = {Component-based integration of chemistry and optimization software},
journal = {J. Comput. Chem.},
volume = {25},
number = {14},
pages = {1717--1725},
year = {2004},
url = {https://doi.org/10.1002/jcc.20091},
doi = {10.1002/JCC.20091},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/KennyBASJMKNJFW04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/clade/MyersABDFGHHKLLLMMNLMPPPRRSSWWY04,
author = {James D. Myers and
Thomas C. Allison and
Sandra Bittner and
Brett T. Didier and
Michael Frenklach and
William H. Green Jr. and
Yen{-}Ling Ho and
John C. Hewson and
Wendy S. Koegler and
Carina Lansing and
David Leahy and
Michael Lee and
Renata McCoy and
Michael Minkoff and
Sandeep Nijsure and
Gregor von Laszewski and
David Montoya and
Carmen M. Pancerella and
Reinhardt Pinzon and
William Pitz and
Larry A. Rahn and
Branko Ruscic and
Karen Schuchardt and
Eric G. Stephan and
Al Wagner and
Theresa L. Windus and
Christine L. Yang},
title = {A Collaborative Informatics Infrastructure for Multi-scale Science},
booktitle = {2nd International Workshop on Challenges of Large Applications in
Distributed Environments, CLADE@HPDC 2004, Honolulu, HI, USA, June
7, 2004},
pages = {24},
publisher = {{IEEE} Computer Society},
year = {2004},
url = {https://doi.org/10.1109/CLADE.2004.1309089},
doi = {10.1109/CLADE.2004.1309089},
timestamp = {Fri, 24 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/conf/clade/MyersABDFGHHKLLLMMNLMPPPRRSSWWY04.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/dc/PancerellaHKL0R03,
author = {Carmen M. Pancerella and
John C. Hewson and
Wendy S. Koegler and
David Leahy and
Michael Lee and
Larry A. Rahn and
Christine L. Yang and
James D. Myers and
Brett T. Didier and
Renata McCoy and
Karen Schuchardt and
Eric G. Stephan and
Theresa L. Windus and
Kaizar Amin and
Sandra Bittner and
Carina Lansing and
Michael Minkoff and
Sandeep Nijsure and
Gregor von Laszewski and
Reinhardt Pinzon and
Branko Ruscic and
Al Wagner and
Baoshan Wang and
William Pitz and
Yen{-}Ling Ho and
David Montoya and
Lili Xu and
Thomas C. Allison and
William H. Green Jr. and
Michael Frenklach},
title = {Metadata in the Collaboratory for Multi-Scale Chemical Science},
booktitle = {Supporting Communities of Discourse and Practice: Proceedings of the
2003 International Conference on Dublin Core and Metadata Applications,
{DC} 2003, Seattle, Washington, USA, September 28 - October 2, 2003},
pages = {121--129},
publisher = {Dublin Core Metadata Initiative},
year = {2003},
url = {http://dcpapers.dublincore.org/pubs/article/view/740},
timestamp = {Wed, 10 Feb 2021 22:01:49 +0100},
biburl = {https://dblp.org/rec/conf/dc/PancerellaHKL0R03.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/iccS/WindusBDHPSSA03,
author = {Theresa L. Windus and
Eric J. Bylaska and
Michel Dupuis and
So Hirata and
Lisa Pollack and
Dayle M. Smith and
Tjerk P. Straatsma and
Edoardo Apr{\`{a}}},
editor = {Peter M. A. Sloot and
David Abramson and
Alexander V. Bogdanov and
Jack J. Dongarra and
Albert Y. Zomaya and
Yuri E. Gorbachev},
title = {NWChem: New Functionality},
booktitle = {Computational Science - {ICCS} 2003, International Conference, Melbourne,
Australia and St. Petersburg, Russia, June 2-4, 2003. Proceedings,
Part {IV}},
series = {Lecture Notes in Computer Science},
volume = {2660},
pages = {168--180},
publisher = {Springer},
year = {2003},
url = {https://doi.org/10.1007/3-540-44864-0\_18},
doi = {10.1007/3-540-44864-0\_18},
timestamp = {Tue, 20 Jun 2023 16:27:45 +0200},
biburl = {https://dblp.org/rec/conf/iccS/WindusBDHPSSA03.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@inproceedings{DBLP:conf/cluster/AlexeevSWGK02,
author = {Yuri Alexeev and
Michael W. Schmidt and
Theresa L. Windus and
Mark S. Gordon and
Ricky A. Kendall},
title = {Performance and Implementation of Distributed Data {CPHF} and {SCF}
Algorithms},
booktitle = {2002 {IEEE} International Conference on Cluster Computing {(CLUSTER}
2002), 23-26 September 2002, Chicago, IL, {USA}},
pages = {135},
publisher = {{IEEE} Computer Society},
year = {2002},
url = {https://doi.org/10.1109/CLUSTR.2002.1137738},
doi = {10.1109/CLUSTR.2002.1137738},
timestamp = {Thu, 23 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/conf/cluster/AlexeevSWGK02.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcc/SchmidtBBEGJKMN93,
author = {Michael W. Schmidt and
Kim K. Baldridge and
Jerry A. Boatz and
Steven T. Elbert and
Mark S. Gordon and
Jan H. Jensen and
Shiro Koseki and
Nikita Matsunaga and
Kiet A. Nguyen and
Shujun Su and
Theresa L. Windus and
Michel Dupuis and
John A. Montgomery Jr.},
title = {General atomic and molecular electronic structure system},
journal = {J. Comput. Chem.},
volume = {14},
number = {11},
pages = {1347--1363},
year = {1993},
url = {https://doi.org/10.1002/jcc.540141112},
doi = {10.1002/JCC.540141112},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcc/SchmidtBBEGJKMN93.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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