Research Associate, Department of Chemistry, University College London
Advisor: Prof. Richard Catlow 2014–current
- First-principle development of novel ammonia synthesis catalyst
PDRA, School of Chemistry, Cardiff University 2012 – 2014
Research Fellow, Department of Chemistry, University of Warwick
Advisor: Prof. Adam Lee
- Code development for structural analysis of nanoparticle-based models and large scale electronic structure calculations
- Simulation of IR-AS and DRIFTS infrared absorption spectra during the adsorption of molecules to metal and metal-oxide nanoparticles
- Analysis and interpretation of large scale periodic and molecular electronic structure calculations using:
- Calculation of atomic charges and charge transfer with grid-based Bader analysis.
- Density of states (DOS) and partial density of state (PDOS) plots and site projected s, p and d contributions using PAW method
- Simulation of infrared absorption frequencies and spectra in periodic calculations using density functional perturbation theory (DFPT) and finite difference (FD) methods
- Quantum mechanical molecular dynamics (QM-MD) simulations
- Regular use of three HPC-systems: HPC-Wales, Raven and HECToR
Founder, CySilicoTech research Ltd, Nicosia, Cyprus 2008 - 2012
- Homology modelling of biological proteins
- Computational studies of protein structure and function
- Rational structure-based drug-design (SBDD)
- Study of the reaction mechanism on metal nanoclusters and in enzymes
- Selectivity studies of inhibitors
- Ligand-based design and virtual screening
- Derivation of quantitative structure-activity relationships (QSPR) in molecular and biological systems
- Protein-ligand docking and molecular dynamics studies
- Research on innovative methods to disinfect drinking water using solar-UV
- Webpage url: http://www.insilicotech.com/
Postdoctoral Fellow, biophysical and bioanalytical research lab, University of Cyprus, Nicosia, Cyprus, Advisor: Dr. Eftychia Pinakoulaki 2010 – 2011
- IR and Raman of heme-containing enzymes and simulations.
- Relaxed and rigid potential energy surface calculations
- Elucidation of dehydration reaction mechanism in Aldoxime dehydratase
- Calculation of water dissociation pathways on transition and noble metal dimers and development of kinetic model to estimate catalytic turn over frequency (TOF)
- First principle-parameterized kinetic Monte Carlo simulations of surface reactions
- Derivation of a theoretical model to explain the coverage-dependent adsorption energy of CO on a Rhodium nanocluster
- Electron density difference (EDD) and electrostatic-potential (ESP) plots of adsorbate/nanoparticles systems
Postdoctoral Research Fellow, Heterogeneous Catalysis Laboratory, University of Cyprus, Nicosia, Cyprus, Superv.: Prof. Angelos M. Efstathiou, Prof. Andrew L. Cooksy (SDSU) June 2006 – Nov. 2009
- Design, construction and operation of Beowulf-type PC-cluster for scientific computations
- Development of new algorithms for the elucidation of reaction mechanisms in heterogeneous and homogeneous catalysts using ab initio computations.
- Identification of various efficient model systems to screen for kinetically important reaction mechanisms for catalyst screening.
- Optical and spectroscopic properties (Raman, IR) of transition metal clusters and adsorbate-clusters complexes
- Design, construction, and operation ofa mobile gas flow panel for in situ Raman spectroscopy studies of powder materials
- Diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) of catalysts.
- Catalyst synthesis using sol-gel and wet-impregnation methods.
- Temperature programmed desorption studies (TPD) of catalysts
Graduate Teaching Associate, physical chemistry lab, UCSD/SDSU, San Diego, USA, Supervisor: Dr. David P. Pullman 2000-2006
- Training about the principle of operation of large number of modern surface analytical techniques
- Code development for a scanning tunneling microscopy (STM) simulator that uses ab initio data for the electron densities in the presence of electric fields
- Construction, operation and maintenance of a 24-node Beowulf PC-cluster using Rocks (OS build on Red Hat Linux)
- ab-initio study of π-π interactions between polycyclic aromatic hydrocarbons.
- Experiments and simulations of powder X-ray diffraction patterns of solid materials.
- Construction of ultra high vacuum (UHV) chamber to study with STM the morphology of ion-induced damages to highly oriented pyrolytic graphite (HOPG)
- Proof-of-principle of a new optical differential reflectance (ODR) technique that can be used to determine the binding energy of polycyclic aromatic hydrocarbons (PAHs) to graphite
Field Service Technician, Biotronics Ltd, Nicosia, Cyprus 1999-2000
Manager: Mr. Varnavas Varnava
- Performed hands-on training in the use of analytical instruments.
- Validation and maintenance of analytical chemistry instruments; including HPLCs, GCs, spectrophotometers and titrators