Constantinos Zeinalipour  


Ph.D. in Chemistry, University of California at San Diego / San Diego State University, 2001-2006

M.A. in Chemistry, San Diego State University, 2000-2003

B.Sc. in Chemistry, University of Cyprus, 1995-1999


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:

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                               
  • ΦBΔ Scholarship Award. Award received from the Honor Society for International Scholars 2006
  • SDSU Graduate School tuition Scholarship. Received from Graduate and Research Affairs Office at San Diego State University 2000-2005
  • Shared Vision SDSU Research Fellowship. 2005
  • Peace Village Photo contest award. International Student Center at SDSU 2004
  • Harry E. Hamber Memorial Scholarship. Scholarship received form Office of Financial Aid and Scholarships at SDSU 2003-2004
  • Harry E. Hamber Memorial Scholarship. Scholarship received form Office of Financial Aid and Scholarships at SDSU 2001-2002



Copyright 2015 Constantinos Zeinalipour

Webpage page was last updated on: February 6th, 2015 legal