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Windus, Theresa
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1

DFT Analysis of the Binding of Rare Earth Nitrates at Inter..:

Han, Yong ; Ash, Tamalika ; Chatterjee, Puranjan...
The Journal of Physical Chemistry C.  128 (2024)  15 - p. 6309-6318 , 2024
Link: https://doi.org/10.1021/..
 
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2

CMaize: Simplifying inter-package modularity from the build..:

Crandall, Zachery ; Windus, Theresa L. ; Richard, Ryan M.
The Journal of Chemical Physics.  160 (2024)  9 - p. , 2024
Link: https://doi.org/10.1063/..
 
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3

Prediction of stability constants of metal–ligand complexes..:

Zahariev, Federico ; Ash, Tamalika ; Karunaratne, Erandika...
The Journal of Chemical Physics.  160 (2024)  4 - p. , 2024
Link: https://doi.org/10.1063/..
 
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4

DFT-based investigation of solvation of Nd(III)/Yb(III) cat..:

Ash, Tamalika ; Windus, Theresa L.
Journal of Molecular Liquids.  393 (2024)  - p. 123650 , 2024
Link: https://doi.org/10.1016/..
 
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5

Solvent Phase Optimizations Improve Correlations with Exper..:

García Alejo, Andrés ; De Silva, Nuwan ; Liu, Yichen..
Solvent Extraction and Ion Exchange.  41 (2023)  2 - p. 241-251 , 2023
Link: https://doi.org/10.1080/..
 
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6

Electronic Rearrangement in Steps of Reductive Elimination ..:

Basemann, Kevin ; Becker, Jennifer J. ; Windus, Theresa L..
Organometallics.  42 (2023)  16 - p. 2171-2176 , 2023
Link: https://doi.org/10.1021/..
 
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7

CMakePPLang: An object-oriented extension toCMake:

Crandall, Zachery ; Mulnix, Blake ; Butler, Branden..
Journal of Open Source Software.  8 (2023)  89 - p. 5711 , 2023
Link: https://doi.org/10.21105..
 
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8

Distributed memory, GPU accelerated Fock construction for h..:

Williams-Young, David B. ; Asadchev, Andrey ; Popovici, Doru Thom...
The Journal of Chemical Physics.  158 (2023)  23 - p. , 2023
Link: https://doi.org/10.1063/..
 
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9

PluginPlay: Enabling exascale scientific software one modul..:

Richard, Ryan M. ; Keipert, Kristopher ; Waldrop, Jonathan...
The Journal of Chemical Physics.  158 (2023)  18 - p. , 2023
Link: https://doi.org/10.1063/..
 
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10

A Perspective on Sustainable Computational Chemistry Softwa..:

Di Felice, Rosa ; Mayes, Maricris L. ; Richard, Ryan M....
Journal of Chemical Theory and Computation.  19 (2023)  20 - p. 7056-7076 , 2023
Link: https://doi.org/10.1021/..
 
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11

Special Topic on High Performance Computing in Chemical Phy..:

Straatsma, Tjerk P. ; Windus, Theresa L. ; Nakajima, Takahito
The Journal of Chemical Physics.  159 (2023)  21 - p. , 2023
Link: https://doi.org/10.1063/..
 
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12

Modeling of linear nanopores in a-SiO2 tuning pore surface ..:

Fought, Ellie L. ; Han, Yong ; Windus, Theresa L....
Microporous and Mesoporous Materials.  341 (2022)  - p. 112077 , 2022
Link: https://doi.org/10.1016/..
 
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13

Reversible Ligand Protonation in Noninnocent Constrained-Ge..:

Chu, Yang-Yun ; Lolinco, Annabelle ; Eedugurala, Naresh...
Organometallics.  41 (2022)  2 - p. 141-154 , 2022
Link: https://doi.org/10.1021/..
 
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14

Rxn Rover: automation of chemical reactions with user-frien..:

Crandall, Zachery ; Basemann, Kevin ; Qi, Long.
Reaction Chemistry & Engineering.  7 (2022)  2 - p. 416-428 , 2022
Link: https://doi.org/10.1039/..
 
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15

Projector-Based Quantum Embedding for Molecular Systems: An..:

Waldrop, Jonathan M. ; Windus, Theresa L. ; Govind, Niranjan
The Journal of Physical Chemistry A.  125 (2021)  29 - p. 6384-6393 , 2021
Link: https://doi.org/10.1021/..
 
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