In-Core Optimization of High-Order Stencil Computations. - Hikmet Dursun; Ken-ichi Nomura; Weiqiang Wang; Manaschai Kunaseth; Liu Peng; Richard Seymour; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (PDPTA, 2009)

A Scalable Hierarchical Parallelization Framework for Molecular Dynamics Simulation on Multicore Clusters. - Liu Peng; Manaschai Kunaseth; Hikmet Dursun; Ken-ichi Nomura; Weiqiang Wang; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (PDPTA, 2009)

Performance Modeling, Analysis, and Optimization of Cell-List Based Molecular Dynamics. - Manaschai Kunaseth; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (CSC, 2010)

Exploiting hierarchical parallelisms for molecular dynamics simulation on multicore clusters. - Liu Peng; Manaschai Kunaseth; Hikmet Dursun; Ken-ichi Nomura; Weiqiang Wang; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (J. Supercomput., 2011)

Memory-Access Optimization of Parallel Molecular Dynamics Simulation via Dynamic Data Reordering. - Manaschai Kunaseth; Ken-ichi Nomura; Hikmet Dursun; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (Euro-Par, 2012)

Hierarchical parallelization and optimization of high-order stencil computations on multicore clusters. - Hikmet Dursun; Manaschai Kunaseth; Ken-ichi Nomura; Jacqueline Chame; Robert F. Lucas; Chun Chen 002; Mary W. Hall; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (J. Supercomput., 2012)

Performance Characteristics of Hardware Transactional Memory for Molecular Dynamics Application on BlueGene/Q: Toward Efficient Multithreading Strategies for Large-Scale Scientific Applications. - Manaschai Kunaseth; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta; David F. Richards; James N. Glosli (IPDPS Workshops, 2013)

A scalable parallel algorithm for dynamic range-limited n-tuple computation in many-body molecular dynamics simulation. - Manaschai Kunaseth; Rajiv K. Kalia; Aiichiro Nakano; Ken-ichi Nomura; Priya Vashishta (SC, 2013)

Analysis of scalable data-privatization threading algorithms for hybrid MPI/OpenMP parallelization of molecular dynamics. - Manaschai Kunaseth; David F. Richards; James N. Glosli; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta (J. Supercomput., 2013)

Metascalable Quantum Molecular Dynamics Simulations of Hydrogen-on-Demand. - Ken-ichi Nomura; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta; Kohei Shimamura; Fuyuki Shimojo; Manaschai Kunaseth; Paul C. Messina; Nichols A. Romero (SC, 2014)

Comparison of Implicit and Explicit Solvation Models for Iota-Cyclodextrin Conformation Analysis from Replica Exchange Molecular Dynamics. - Wasinee Khuntawee; Manaschai Kunaseth; Chompoonut Rungnim; Suradej Intagorn; Peter Wolschann; Nawee Kungwan; Thanyada Rungrotmongkol; Supot Hannongbua (J. Chem. Inf. Model., 2017)

Shift/collapse on neighbor list (SC-NBL): Fast evaluation of dynamic many-body potentials in molecular dynamics simulations. - Manaschai Kunaseth; Supa Hannongbua; Aiichiro Nakano (Comput. Phys. Commun., 2019)

Quantum Dynamics at Scale: Ultrafast Control of Emergent Functional Materials. - Subodh C. Tiwari; Aravind Krishnamoorthy; Pankaj Rajak; Putt Sakdhnagool; Manaschai Kunaseth; Fuyuki Shimojo; Shogo Fukushima; Aiichiro Nakano; Ye Luo; Rajiv K. Kalia; Ken-ichi Nomura; Priya Vashishta (HPC Asia, 2020)