Award and honour
MRG-Research Grant for New Scholar ”A Variationally Opti-mizedPseudopotentials Method for the Link Atom Problem in QuantumMechanics and Molecular Mechanics Calculations” (2 years co-funded by TRF and CHE)• NCRT54- Research Grant ”Theoretical study, design, synthesisand biological evaluation of azanaphthoquinone annelated pyr-role derivatives as cytostatic” (2 years co-funded by NCRT, MUAand UBU)• HERP- Higher Education Research Promotion ”Theoretical inves-tigation of ambient air effect on n-type carbon nanotube (SWNT)doped with hydrazine.”
• Development of new QM/MM theoretical and computational ap-
proaches; implementation in CPMD: (Car-Parrinello Molecular
Dynamics, http://www.cpmd.org )
• Extended experience in collaboration with experimental groups;
understanding of experimental demands via modelling with CP2K:
(quantum chemistry and solid state physics software) electronic
• Management of an independent research group
• Acquisition, installation, configuration and management of a self-
built 32-processor parallel Linux-based Beowulf Cluster with Gi-
gabit high-speed interconnect
1. S. Komin and D. Sebastiani: Optimization of capping potentialsfor spectroscopic parameters in hybrid QM/MM calculationsJ.Chem. Theory Comp., 5, 1490-1498 (2009)
2. S. Komin, C. Gossens, I. Tavernelli, U. Rothlisberger and D. Se-bastiani: NMR solvent shifts of adenine in aqueous solution fromhybrid QM/MM molecular dynamics simulationsJ. Phys. Chem.B111, 5225-5232 (2007)
3. R. Acosta, L. Agulles-Pedros, S. Komin, D. Sebastiani, H. W. Spiessand P. Blmler: Diffusion in binary gas mixtures studied by NMR hyperpolarized gases and molecular dynamics simu- lationsJ.Phys. Chem. Chem. Phys.8, 4182-4188 (2006)
4. P. Boontueng, S. Komin: Theoretical study of ethanol interac-tion with pristine and P-doped single-walled carbon nanotubesMaterials Today: Proceedings5, 11043–11050 (2018)
5. W. Prachamon, S. Limpijumnong and S. Komin: Optical transi-tions of native defects in single-walled carbon nanotubes: Time-dependent density functional theory studyJ. Integrated Ferro-electrics187, 1-13 (2018)
6. Density-functional study of hydrazine doped single-walled carbon nanotubes as an n-type semiconductorW Prachamon, S Limpijumnong, S Komin
Physica E: Low-dimensional Systems and Nanostructures 124, 114306 (2020)
- Methodological Expertise:–Ab initio(Car-Parrinello and Born-Oppenheimer) molecular dynamics (MD).–Ab initio-metadynamics technique.–Classical molecular dynamics in NVE, NVT and NPT ensembles. First-principles quantum transport calculations using CP2K.
- Simulation/Visualization Software Experience:–CPMD, cp2K, VMD, Molden, Molekel, Avogadro. . .
- Code Development:–Development of capping atom for QM/MM calculations on existing CPMDpackage.
- Programming Skills:–Proficiency in Fortran and Python.