Topic Expertise:

Chemical and Process Simulation

Contact:

Chemical and Process Simulation, University of Innsbruck, Austria.

School of Energy Science and Engineering (ESE),

Vidyasirimedhi Institute of Science and Technology (VISTEC), Wangchan Valley, Rayong, THAILAND

Tel: +66(0) 33 01 4256 | email: contact@vistec.ac.th

Publications:

Journal, Article

Modelling the Impact of Argon Atoms on a WO₃ Surface by Molecular Dynamics Simulations

Shermukhamedov S.

Molecules ,2024, 2924 5928

Journal, Article

Predicting transition state and activation energies in n-hexane cracking over zeolites: Combined DFT calculations and estimations with the SISSO method

Maihom T.

Journal of Catalysis ,2024, 437 115656

Journal, Article

Structure to Property: Chemical Element Embeddings for Predicting Electronic Properties of Crystals

Shermukhamedov S.

Journal of Chemical Information and Modeling ,2024, 6415 

Journal, Article

A polarizable valence electron density based force field for high-energy interactions between atoms and molecules

Romero J.

Journal of Chemical Physics ,2024, 16023 235101

Journal, Article

Theoretical study of fructose adsorption and conversion to trioses on metal-organic frameworks

Sittiwong J.

Physical Chemistry Chemical Physics ,2024, 2614 

Journal, Article

A Simple Electron-Density Based Force Field Model for High-Energy Interactions between Atoms and Molecules

Romero J.

Journal of Physical Chemistry A ,2024, 1286 

Journal, Article

Theoretical insights into poly(ethylene terephthalate) glycolysis catalyzed by acid-base pairs in Zn-supported MOF-808 metal-organic framework

Nilwanna K.

Chemical Physics Letters ,2024, 836 141034

Journal, Article

Computational Study of Carbon Dioxide Capture by Tertiary Amines

Pornjariyawatch C.

ChemPhysChem ,2024, undefined 

Journal, Article

Sputtering from rough tungsten surfaces: Data-driven molecular dynamics simulations

Shermukhamedov S.

Physics of Plasmas ,2023, 3012 123901

Journal, Article

2022 Review of Data-Driven Plasma Science

Anirudh R.

IEEE Transactions on Plasma Science ,2023, 517 

Journal, Article

Density Functional and Coupled Cluster Study on the Conversion of Ethanol to Acetaldehyde on Isolated Zinc Sites Supported on Dealuminated BEA Zeolite

Jeevapong W.

Journal of Physical Chemistry C ,2023, 12718 

Journal, Article

Aluminum‐based metal‐organic framework support metal(II)-hydride as catalyst for the hydrogenation of carbon dioxide to formic acid: A computational study

Nilwanna K.

Molecular Catalysis ,2023, 541 113116

Journal, Article

Electron-impact ionization cross sections of small molecules containing Fe and Cr

Romero J.

Journal of Physics Condensed Matter ,2022, 3437 374001

Journal, Article

Modelling the impact of argon atoms on a tungsten surface

Shermukhamedov S.

European Physical Journal D ,2022, 769 169

Journal, Article

Sensing the ortho Positions in C₆Cl₆ and C₆H₄Cl₂ from Cl₂⁻ Formation upon Molecular Reduction

Kumar S.

Molecules ,2022, 2715 4820

Journal, Article

Insights into glyphosate adsorption on Lewis acidic zeolites from theoretical modelling

Sittiwong J.

Microporous and Mesoporous Materials ,2022, 341 112083

Journal, Article

Sputtering and reflection from a beryllium surface: Effects of hydrogen isotope mass, impact position and surface binding energy

Shermukhamedov S.

Nuclear Fusion ,2022, 626 066024

Journal, Review

Understanding the interactions between lithium polysulfides and anchoring materials in advanced lithium-sulfur batteries using density functional theory

Maihom T.

Physical Chemistry Chemical Physics ,2022, 2415 

Journal, Article

Adsorption and dehydration of ethanol on isomorphously B, Al, and Ga substituted H-ZSM-5 zeolite: an embedded ONIOM study

Maeboonruan N.

Journal of Molecular Modeling ,2021, 2712 354

Journal, Article

Modulating the catalytic activity of metal-organic frameworks for CO oxidation with N₂O through an oriented external electric field

Sittiwong J.

Molecular Catalysis ,2021, 516 111970

Journal, Article

Ligand and solvent effects on the kinetics of the electrochemical reduction of Ni(II) complexes: Experiment and quantum chemical modeling

Nazmutdinov R.R.

Electrochimica Acta ,2021, 395 139138

Conference Proceeding, Conference Paper

Neural network based molecular dynamics simulations of sputtering processes

Shermukhamedov S.

Proceedings - IEEE 17th International Conference on eScience, eScience 2021 ,2021, undefined 

Journal, Article

Combinations of density functionals for accurate molecular properties of Be/W/H compounds

Chen L.

Nuclear Materials and Energy ,2021, 28 101026

Journal, Article

Modelling the sputtering and reflection from a beryllium surface: Atomistic analysis

Shermukhamedov S.

Nuclear Fusion ,2021, 618 086013

Journal, Article

Electronic structure and reactivity of tirapazamine as a radiosensitizer

Romero J.

Journal of Molecular Modeling ,2021, 276 177

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