Manaschai Kunaseth

National Science and Technology Development Agency — Thailand

Computer Science · Physical Sciences

15h-index637citations37works0.02yr avg
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Research Topics

Parallel Computing and Optimization Techniques(8), Advanced Data Storage Technologies(8), Advanced Chemical Physics Studies(5), Graphene research and applications(5), Machine Learning in Materials Science(5)

Publications37 total

Theoretical Study of CO Oxidation on Pt Single-Atom Catalyst Decorated C3N Monolayers with Nitrogen Vacancies
Sci·2025Open Access
DFT insights into crystal plane effects of molybdenum phosphide (MoP) on the catalytic performance in deoxygenation of palmitic acid
Catalysis Science & Technology·2023· 1 cited
Mechanistic investigation of Ni and NiCu for catalytic transfer hydrogenation of methyl levulinate to γ-valerolactone: A combined experimental and DFT study
Applied Catalysis A General·2023· 13 cited
TARA: A Year in Review
Thai Journal of Mathematics·2021Open Access
Mechanistic and thermodynamic insights into the deoxygenation of palm oils using Ni2P catalyst: A combined experimental and theoretical study
Chemical Engineering Journal·2020· 20 cited
Roles of acidic sites in alumina catalysts for efficient <scp>d</scp>-xylose conversion to lactic acid
Green Chemistry·2020· 52 cited
Quantum Dynamics at Scale
2019· 3 cited
Cavity Closure of 2-Hydroxypropyl-β-Cyclodextrin: Replica Exchange Molecular Dynamics Simulations
Polymers·2019· 27 citedOpen Access
Cavity Closure of 2-Hydroxypropyl-&amp;beta;-cyclodextrin: Replica Exchange Molecular Dynamics Simulations
Preprints.org·2019· 5 citedOpen Access
Shift-Collapse Acceleration of Generalized Polarizable Reactive Molecular Dynamics for Machine Learning-Assisted Computational Synthesis of Layered Materials
2018· 9 cited
Shift/collapse on neighbor list (SC-NBL): Fast evaluation of dynamic many-body potentials in molecular dynamics simulations
Computer Physics Communications·2018· 5 cited
Development of highly soluble perylenetetracarboxylic diimide derivative for n-type monolayer field-effect-transistor
Molecular Crystals and Liquid Crystals·2018· 1 cited
Reaction and free-energy pathways of hydrogen activation on partially promoted metal edge of CoMoS and NiMoS: A DFT and thermodynamics study
Fuel Processing Technology·2017· 22 cited
Comparison of Implicit and Explicit Solvation Models for<i>Iota</i>-Cyclodextrin Conformation Analysis from Replica Exchange Molecular Dynamics
Journal of Chemical Information and Modeling·2017· 10 cited
A DFT study of volatile organic compounds adsorption on transition metal deposited graphene
Applied Surface Science·2016· 63 cited
A DFT study of arsine adsorption on palladium doped graphene: Effects of palladium cluster size
Applied Surface Science·2016· 33 cited
Capability of defective graphene-supported Pd13 and Ag13 particles for mercury adsorption
Applied Surface Science·2015· 27 cited
Co-solvation effect on the binding mode of the α-mangostin/β-cyclodextrin inclusion complex
Beilstein Journal of Organic Chemistry·2015· 38 citedOpen Access
Density functional theory study of elemental mercury adsorption on boron doped graphene surface decorated by transition metals
Applied Surface Science·2015· 24 cited
Understanding synergetic effect of TiO2-supported silver nanoparticle as a sorbent for Hg0 removal
Chemical Engineering Journal·2015· 25 cited
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Frequent Co-authors

Aiichiro Nakano(19), Rajiv K. Kalia(18), Priya Vashishta(17), Supawadee Namuangruk‬(10), Chompoonut Rungnim(9), Nawee Kungwan(9), Ken‐ichi Nomura(9), Fuyuki Shimojo(7), Siriporn Jungsuttiwong(6), Hikmet Dursun(5), Pankaj Rajak(4), Kohei Shimamura(4), Anchalee Junkaew(4), Pongtanawat Khemthong(4), Thanyada Rungrotmongkol(4), Vinich Promarak(4), Satoshi Ohmura(3), Jittima Meeprasert(3), Peng Liu(3), Peter Wolschann(3)