A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations F Shimojo, S Hattori, RK Kalia, M Kunaseth, W Mou, A Nakano, K Nomura, ... The Journal of chemical physics 140 (18), 2014 | 53 | 2014 |
Reaction of aluminum clusters with water S Ohmura, F Shimojo, RK Kalia, M Kunaseth, A Nakano, P Vashishta The Journal of chemical physics 134 (24), 2011 | 51 | 2011 |
A DFT study of volatile organic compounds adsorption on transition metal deposited graphene M Kunaseth, P Poldorn, A Junkeaw, J Meeprasert, C Rungnim, ... Applied Surface Science 396, 1712-1718, 2017 | 47 | 2017 |
In-Core Optimization of High-Order Stencil Computations. H Dursun, K Nomura, W Wang, M Kunaseth, L Peng, R Seymour, ... PDPTA, 533-538, 2009 | 45 | 2009 |
Co-solvation effect on the binding mode of the α-mangostin/β-cyclodextrin inclusion complex C Rungnim, S Phunpee, M Kunaseth, S Namuangruk, K Rungsardthong, ... Beilstein journal of organic chemistry 11 (1), 2306-2317, 2015 | 36 | 2015 |
A DFT study of arsine adsorption on palladium doped graphene: effects of palladium cluster size M Kunaseth, T Mudchimo, S Namuangruk, N Kungwan, V Promarak, ... Applied Surface Science 367, 552-558, 2016 | 32 | 2016 |
Roles of acidic sites in alumina catalysts for efficient d-xylose conversion to lactic acid S Kiatphuengporn, A Junkaew, C Luadthong, S Thongratkaew, ... Green Chemistry 22 (24), 8572-8583, 2020 | 29 | 2020 |
Understanding synergetic effect of TiO2-supported silver nanoparticle as a sorbent for Hg0 removal C Rungnim, J Meeprasert, M Kunaseth, A Junkaew, P Khamdahsag, ... Chemical Engineering Journal 274, 132-142, 2015 | 26 | 2015 |
Hierarchical parallelization and optimization of high-order stencil computations on multicore clusters H Dursun, M Kunaseth, K Nomura, J Chame, RF Lucas, C Chen, M Hall, ... The Journal of Supercomputing 62, 946-966, 2012 | 26 | 2012 |
Density functional theory study of elemental mercury adsorption on boron doped graphene surface decorated by transition metals S Jungsuttiwong, Y Wongnongwa, S Namuangruk, N Kungwan, ... Applied Surface Science 362, 140-145, 2016 | 24 | 2016 |
Cavity closure of 2-hydroxypropyl-β-cyclodextrin: Replica exchange molecular dynamics simulations K Kerdpol, J Kicuntod, P Wolschann, S Mori, C Rungnim, M Kunaseth, ... Polymers 11 (1), 145, 2019 | 23 | 2019 |
Capability of defective graphene-supported Pd13 and Ag13 particles for mercury adsorption J Meeprasert, A Junkaew, C Rungnim, M Kunaseth, N Kungwan, ... Applied Surface Science 364, 166-175, 2016 | 22 | 2016 |
Analysis of scalable data-privatization threading algorithms for hybrid MPI/OpenMP parallelization of molecular dynamics M Kunaseth, DF Richards, JN Glosli, RK Kalia, A Nakano, P Vashishta The Journal of Supercomputing 66, 406-430, 2013 | 22 | 2013 |
Metal cluster-deposited graphene as an adsorptive material for m-xylene A Junkaew, C Rungnim, M Kunaseth, R Arróyave, V Promarak, ... New Journal of Chemistry 39 (12), 9650-9658, 2015 | 19 | 2015 |
Reaction and free-energy pathways of hydrogen activation on partially promoted metal edge of CoMoS and NiMoS: A DFT and thermodynamics study C Sattayanon, S Namuangruk, N Kungwan, M Kunaseth Fuel Processing Technology 166, 217-227, 2017 | 18 | 2017 |
A scalable parallel algorithm for dynamic range-limited n-tuple computation in many-body molecular dynamics simulation M Kunaseth, RK Kalia, A Nakano, K Nomura, P Vashishta Proceedings of the International Conference on High Performance Computing …, 2013 | 17 | 2013 |
Mechanistic and thermodynamic insights into the deoxygenation of palm oils using Ni2P catalyst: A combined experimental and theoretical study Y Wongnongwa, S Jungsuttiwong, M Pimsuta, P Khemthong, M Kunaseth Chemical Engineering Journal 399, 125586, 2020 | 15 | 2020 |
Metascalable quantum molecular dynamics simulations of hydrogen-on-demand K Nomura, RK Kalia, A Nakano, P Vashishta, K Shimamura, F Shimojo, ... SC'14: Proceedings of the International Conference for High Performance …, 2014 | 15 | 2014 |
Exploiting hierarchical parallelisms for molecular dynamics simulation on multicore clusters L Peng, M Kunaseth, H Dursun, K Nomura, W Wang, RK Kalia, A Nakano, ... The Journal of Supercomputing 57, 20-33, 2011 | 14 | 2011 |
A Scalable Hierarchical Parallelization Framework for Molecular Dynamics Simulation on Multicore Clusters. L Peng, M Kunaseth, H Dursun, K Nomura, W Wang, RK Kalia, A Nakano, ... PDPTA, 97-103, 2009 | 13 | 2009 |