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8 results in Authors: Madushanka Manathunga

Theoretical and Computational Chemistry

Working Paper

Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel Program

Madushanka Manathunga, Yipu Miao, Dawei Mu, Andreas Goetz, Kenneth M. Merz Jr.

Version 1 posted 24 March 2020

760

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Theoretical and Computational Chemistry

Working Paper

Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program

Madushanka Manathunga, Chi Jin, Vinicius Cruzeiro, Yipu Miao, Dawei Mu, Kamesh Arumugam, Kristopher Keipert, Hasan Metin Aktulga, Kenneth M. Merz, Jr., Andreas Goetz

Version 1 posted 10 February 2021

582

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Citations

Theoretical and Computational Chemistry

Working Paper

Geometry Optimization: A Comparison of Different Open-Source Geometry Optimizers

Akhil Shajan, Madushanka Manathunga, Andreas Goetz, Kenneth Merz

Version 4 posted 22 August 2023

1,226

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Theoretical and Computational Chemistry

Working Paper

Comparative Quantum-Classical Dynamics of Natural and Synthetic Molecular Rotors Show How Vibrational Synchronization Modulates the Photoisomerization Quantum Efficiency

Alejandro Blanco-Gonzalez, Madushanka Manathunga, Xuchun Yang, Massimo Olivucci

Version 1 posted 11 July 2023

148

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Citations

Theoretical and Computational Chemistry

Working Paper

Automated Force Field Developer and Optimizer Platform: Torsion Reparameterization

Alejandro Blanco-Gonzalez, William Betancourt, Ryan Snyder, Shi Zhang, Timothy J. Giese, Andreas W. Goetz, Kenneth M. Merz, Jr., Darrin M. York, Hasan Metin Aktulga, Madushanka Manathunga

Version 1 posted 11 September 2024

357

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Theoretical and Computational Chemistry

Working Paper

QM/MM Simulations on NVIDIA and AMD GPUs

Madushanka Manathunga, Hasan Metin Aktulga, Andreas W. Goetz, Kenneth M. Merz, Jr

Version 1 posted 30 November 2022

474

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Physical Chemistry

Working Paper

Vibrational Excitation Initiates Biomimetic Charge-Coupled Motions in the Electronic Ground State

Gourab Chatterjee, Ajay Jha, Alejandro Blanco-Gonzalez, Vandana Tiwari, Madushanka Manathunga, Hong-Guang Duan, Friedjof Tellkamp, Valentyn I. Prokhorenko, Nicolas Ferré, Jyotishman Dasgupta, Massimo Olivucci, R. J. Dwayne Miller

Version 1 posted 23 November 2020

459

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Theoretical and Computational Chemistry

Working Paper

Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK

Vinicius Cruzeiro, Madushanka Manathunga, Kenneth M. Merz, Jr., Andreas Goetz

Version 1 posted 16 February 2021

2,151

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8 results in Madushanka Manathunga in Authors: Madushanka Manathunga

Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel Program

Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program

Geometry Optimization: A Comparison of Different Open-Source Geometry Optimizers

Comparative Quantum-Classical Dynamics of Natural and Synthetic Molecular Rotors Show How Vibrational Synchronization Modulates the Photoisomerization Quantum Efficiency

Automated Force Field Developer and Optimizer Platform: Torsion Reparameterization

QM/MM Simulations on NVIDIA and AMD GPUs

Vibrational Excitation Initiates Biomimetic Charge-Coupled Motions in the Electronic Ground State

Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK

8 results in Authors: Madushanka Manathunga