
Our main fields of interest spanned various research fields in the past. We are currently working intensively in the development of a large toolbox for applications in Computational Physical Chemistry. We have also established a strong collaboration with the Laboratory of Physical Chemistry in the University of Athens and prof.
Jannis Samios. Part of this work is publically available at the Software section.

we are developing code for the efficient simulation of polymers using standard tools of
Molecular Mechanics and Molecular Dynamics. We are interested in optimization problems
for various forcefields as well as for the use of Ab Initio quantum mechanical calculations.
We are also interested in extending our toolbox to incorporate various biological problems
like the diffusion of ions in cellular membrane pores.


Our group is developing a systematic approach for the generation of novel reliable force fields to use in molecular simulations. Quantum mechanical or finegrained atomistic simulations of single molecules serve as a means to optimise the bonded parameters. Nonbonded interactions are harder to optimise and traditionally required resourcegreedy trialanderror simulations. However, faster approaches have been recently developed – as an interesting example, the SAFT moleculebased Equation of States has been employed by the Molecular Systems Engineering Group at Imperial College London. Our approach will be to incorporate that method, employing the SAFT moleculebased Equation of States, in a novel context, towards a forcefield engine producing bespoke molecular models for specific systems regardless of their complexity.


Although molecular methods offer access to ever larger size and time scales, they are not capable of predicting properties that depend on the electronic configuration of materials. Such properties play a crucial role in a vast range of systems as semiconductors, photovoltaics, thermoelectric and piezoelectric and other electronic or energy harvesting applications. Chemical reaction kinetics, catalyst activity and other areas of interest to chemical industry also benefit from knowledge and understanding of matter at the quantum level. Our group is currently involved in projects related to the above areas. Also development of software libraries sitting on top of popular electronic calculation suites (VASP, Gaussian, QuantumEspresso, etc.) is under way, in order to automate ab initio computations of interesting properties.


Work in complex systems involves studies in the general theory of Automata with applications in Time Series inspired by the work of our colleague, Dr K. Karamanos. Lately we are expanding our previous work on Cellular Automata as models of complexity using notions from Coordinate Logic Theory based on the work of Dr
K. Tsirikolias. Our efforts are towards a vast generalization of existing theory that will unify certain
aspects of automata dynamics in the spirit of recent attempts by S. Wolfram. A more concise presentation reviewing our efforts
is given in a presentation
[PDF]
A long term goal of the project is to find a new analog equivalent of digital processors as discussed in the following presentation
[PPT]
Our newst efforts towards the complete arithmetization of computational structures are described in the below pages
[ArithmetizationI]
[ArithmetizationII]
[ArithmetizationIII]

2442015
25  6  2015
10  7  2015
Two talks at the Hellenic Institute of Aeronautics & Astronautics
 Presentation of recent experimental indications for ScalarTensor Gravity by JeanPaul Mbelek
[PPT.PDF]

A possible alternative to the emdrive based on scalartensor gravity by T. E. Raptis
[PPT.PDF]
We have also worked at times in areas like Skeletonization, Morphology and Image Processing as well as Cryptography where our late colleague Y. Bakopoulos has had some substantial contribution. We have an active interest in the general theory of dynamical systems and chaos and we often interact with the COSA group.
 

