All papers authored by Theresa Windus
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2023
Rosa Di Felice 
,
Maricris L. Mayes,
Ryan M. Richard,
David B. Williams-Young ,
Garnet Kin-Lic Chan,
Wibe A. de Jong ,
Niranjan Govind ,
Martin Head-Gordon ,
Matthew R. Hermes ,
Karol Kowalski ,
Xiaosong Li ,
Hans Lischka ,
Karl T. Mueller ,
Erdal Mutlu,
Anders M. N. Niklasson
and 10 other authors
,
Maricris L. Mayes,
Ryan M. Richard,
David B. Williams-Young ,
Garnet Kin-Lic Chan,
Wibe A. de Jong ,
Niranjan Govind ,
Martin Head-Gordon ,
Matthew R. Hermes ,
Karol Kowalski ,
Xiaosong Li ,
Hans Lischka ,
Karl T. Mueller ,
Erdal Mutlu,
Anders M. N. Niklasson
and 10 other authors
A Perspective on Sustainable Computational Chemistry Software Development and Integration
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Vikram Gavini ,
Stefano Baroni ,
Volker Blum ,
David R. Bowler ,
Alexander Buccheri ,
James R. Chelikowsky ,
Sambit Das ,
William Dawson,
Pietro Delugas ,
Mehmet Dogan ,
Claudia Draxl ,
Giulia Galli ,
Luigi Genovese ,
Paolo Giannozzi ,
Matteo Giantomassi
and 26 other authors
,
Stefano Baroni ,
Volker Blum ,
David R. Bowler ,
Alexander Buccheri ,
James R. Chelikowsky ,
Sambit Das ,
William Dawson,
Pietro Delugas ,
Mehmet Dogan ,
Claudia Draxl ,
Giulia Galli ,
Luigi Genovese ,
Paolo Giannozzi ,
Matteo Giantomassi
and 26 other authors
Roadmap on electronic structure codes in the exascale era
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Ryan M. Richard ,
Kristopher Keipert ,
Jonathan Waldrop ,
Murat Keçeli ,
David Williams-Young ,
Raymond Bair ,
Jeffery Boschen,
Zachery Crandall ,
Kevin Gasperich ,
Quazi Ishtiaque Mahmud ,
Ajay Panyala ,
Edward Valeev ,
Hubertus van Dam ,
Wibe A. de Jong ,
Theresa L. Windus
,
Kristopher Keipert ,
Jonathan Waldrop ,
Murat Keçeli ,
David Williams-Young ,
Raymond Bair ,
Jeffery Boschen,
Zachery Crandall ,
Kevin Gasperich ,
Quazi Ishtiaque Mahmud ,
Ajay Panyala ,
Edward Valeev ,
Hubertus van Dam ,
Wibe A. de Jong ,
Theresa L. Windus
PluginPlay: Enabling exascale scientific software one module at a time
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Karol Kowalski ,
Raymond Bair ,
Nicholas P. Bauman,
Jeffery S. Boschen,
Eric J. Bylaska ,
Jeff Daily,
Wibe A. de Jong ,
Thom Dunning ,
Niranjan Govind ,
Robert J. Harrison,
Murat Keçeli,
Kristopher Keipert,
Sriram Krishnamoorthy,
Suraj Kumar,
Erdal Mutlu
and 14 other authors
,
Raymond Bair ,
Nicholas P. Bauman,
Jeffery S. Boschen,
Eric J. Bylaska ,
Jeff Daily,
Wibe A. de Jong ,
Thom Dunning ,
Niranjan Govind ,
Robert J. Harrison,
Murat Keçeli,
Kristopher Keipert,
Sriram Krishnamoorthy,
Suraj Kumar,
Erdal Mutlu
and 14 other authors
From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape
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2020
Jonathan E. Sutton ,
Lili Wu,
Anna K. Wanhala ,
Theresa L. Windus ,
Andrew G. Stack ,
Azhad U. Chowdhury,
Nuwan De Silva,
Santa Jansone-Popova ,
Benjamin P. Hay ,
Santanu Roy ,
Michael C. Cheshire ,
Alexandra Navrotsky ,
Bruce A. Moyer ,
Benjamin Doughty ,
Vyacheslav S. Bryantsev
,
Lili Wu,
Anna K. Wanhala ,
Theresa L. Windus ,
Andrew G. Stack ,
Azhad U. Chowdhury,
Nuwan De Silva,
Santa Jansone-Popova ,
Benjamin P. Hay ,
Santanu Roy ,
Michael C. Cheshire ,
Alexandra Navrotsky ,
Bruce A. Moyer ,
Benjamin Doughty ,
Vyacheslav S. Bryantsev
Molecular Recognition at Mineral Interfaces: Implications for the Beneficiation of Rare Earth Ores
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