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Aktulga, Hasan Metin
61  Ergebnisse:
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1

Amber free energy tools: Interoperable software for free en..:

Tao, Yujun ; Giese, Timothy J. ; Ekesan, Şölen...
The Journal of Chemical Physics.  160 (2024)  22 - p. , 2024
Link: https://doi.org/10.1063/..
 
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2

OpenRAND: A performance portable, reproducible random numbe..:

Khan, Shihab Shahriar ; Palmer, Bryce ; Edelmaier, Christopher.
SoftwareX.  27 (2024)  - p. 101773 , 2024
Link: https://doi.org/10.1016/..
 
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3

Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA..:

Manathunga, Madushanka ; Aktulga, Hasan Metin ; Götz, Andreas W..
Journal of Chemical Information and Modeling.  63 (2023)  3 - p. 711-717 , 2023
Link: https://doi.org/10.1021/..
 
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4

End-to-End Differentiable Reactive Molecular Dynamics Simul..:

, In: Lecture Notes in Computer Science; High Performance Computing,
Kaymak, Mehmet Cagri ; Schoenholz, Samuel S. ; Cubuk, Ekin D.... - p. 202-219 , 2023
Link: https://doi.org/10.1007/..
 
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5

Hybrid eigensolvers for nuclear configuration interaction c..:

Alperen, Abdullah ; Aktulga, Hasan Metin ; Maris, Pieter.
Computer Physics Communications.  292 (2023)  - p. 108888 , 2023
Link: https://doi.org/10.1016/..
 
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6

AmberTools:

Case, David A. ; Aktulga, Hasan Metin ; Belfon, Kellon...
Journal of Chemical Information and Modeling.  63 (2023)  20 - p. 6183-6191 , 2023
Link: https://doi.org/10.1021/..
 
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7

JAX-ReaxFF: A Gradient-Based Framework for Fast Optimizatio..:

Kaymak, Mehmet Cagri ; Rahnamoun, Ali ; O'Hearn, Kurt A....
Journal of Chemical Theory and Computation.  18 (2022)  9 - p. 5181-5194 , 2022
Link: https://doi.org/10.1021/..
 
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8

A Portable Sparse Solver Framework for Large Matrices on He..:

, In: 2022 IEEE 29th International Conference on High Performance Computing, Data, and Analytics (HiPC),
Rabbi, Fazlay ; Daley, Christopher S. ; Catalyurek, Umit V.. - p. 145-155 , 2022
Link: https://doi.org/10.1109/..
 
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9

A Polarizable Cationic Dummy Metal Ion Model:

Rahnamoun, Ali ; O'Hearn, Kurt A. ; Kaymak, Mehmet Cagri...
The Journal of Physical Chemistry Letters.  13 (2022)  23 - p. 5334-5340 , 2022
Link: https://doi.org/10.1021/..
 
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10

High Performance Evaluation of Helmholtz Potentials Using t..:

Lingg, Michael P. ; Hughey, Stephen M. ; Shanker, Balasubramaniam.
IEEE Transactions on Parallel and Distributed Systems.  33 (2022)  12 - p. 3651-3666 , 2022
Link: https://doi.org/10.1109/..
 
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11

Harnessing the Power of Multi-GPU Acceleration into the Qua..:

Manathunga, Madushanka ; Jin, Chi ; Cruzeiro, Vinícius Wilian D....
Journal of Chemical Theory and Computation.  17 (2021)  7 - p. 3955-3966 , 2021
Link: https://doi.org/10.1021/..
 
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12

Recent Advances for Improving the Accuracy, Transferability..:

Leven, Itai ; Hao, Hongxia ; Tan, Songchen...
Journal of Chemical Theory and Computation.  17 (2021)  6 - p. 3237-3251 , 2021
Link: https://doi.org/10.1021/..
 
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13

An Evaluation of Task-Parallel Frameworks for Sparse Solver..:

, In: 50th International Conference on Parallel Processing,
Alperen, Abdullah ; Afibuzzaman, Md ; Rabbi, Fazlay... - p. 1-11 , 2021
Link: https://dl.acm.org/doi/1..
 
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14

ReaxFF/AMBER—A Framework for Hybrid Reactive/Nonreactive Fo..:

Rahnamoun, Ali ; Kaymak, Mehmet Cagri ; Manathunga, Madushanka...
Journal of Chemical Theory and Computation.  16 (2020)  12 - p. 7645-7654 , 2020
Link: https://doi.org/10.1021/..
 
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15

Evaluation of the Communication Motif for a Distributed Eig..:

, In: 2020 IEEE/ACM Performance Modeling, Benchmarking and Simulation of High Performance Computer Systems (PMBS),
Afibuzzaman, Md ; Maris, Pieter ; Groves, Taylor... - p. 138-148 , 2020
Link: https://doi.org/10.1109/..
 
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