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Sara I. L. Kokkila-Schumacher
Sara I. L. Kokkila-Schumacher
IBM
Chemistry
Electronic structure
Atomic physics
Tensor
Graphics
3
Papers
71
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TeraChem : A graphical processing unit ‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
2020
Stefan Seritan
Christoph Bannwarth
Bryan S. Fales
Edward G. Hohenstein
Christine M. Isborn
Sara I. L. Kokkila-Schumacher
Xin Li
Fang Liu
Nathan Luehr
James W. Snyder
Chenchen Song
Alexey V. Titov
Ivan S. Ufimtsev
Lee-Ping Wang
Todd J. Martínez
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Citations (38)
TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units.
2020
Journal of Chemical Physics
Stefan Seritan
Christoph Bannwarth
B. Scott Fales
Edward G. Hohenstein
Sara I. L. Kokkila-Schumacher
Nathan Luehr
James W. Snyder
Chenchen Song
Alexey V. Titov
Ivan S. Ufimtsev
Todd J. Martínez
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Citations (27)
ddcMD: A fully GPU-accelerated molecular dynamics program for the Martini force field
2020
Journal of Chemical Physics
Xiaohua Zhang
Shiv Sundram
Tomas Oppelstrup
Sara I. L. Kokkila-Schumacher
Timothy S. Carpenter
Helgi I. Ingólfsson
Frederick H. Streitz
Felice C. Lightstone
James N. Glosli
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Citations (6)
1