ABOUT/BIOGRAPHY

Dr. Konstantinos Papavasileiou holds a diploma in Computer aided Chemistry from the Department of Chemistry of University of Surrey in the U.K. and a Ph.D. in Theoretical/Computational Chemistry from the Department of Chemistry at the University of Ioannina. He has extensive experience in both classical simulations and quantum mechanical calculations of both material systems with complex chemical structure as well as biological systems and specializes in computational physical chemistry and nanoscience/nanotechnology. Prior to his current placement as a research associate at the Molecular Thermodynamics and Modelling of Materials Laboratory of the Institute of Nanoscience and Nanotechnology in the National Center for Scientific Research “Demokritos”, he has worked for many years at the University of Ioannina and the Institute of Biology, Medicinal Chemistry & Biotechnology of the National Hellenic Research Foundation. His research work includes 23 publications in international peer-reviewed scientific journals, 3 book chapters and more than 30 presentations in international and domestic conferences

PUBLICATIONS

Papavasileiou, K.D., Peristeras, L.D., Chen, J., van der Laan, G.P., Rudra, I., Kalantar, A. and Economou, I.G., Molecular dynamics simulation of the n-octacosane-water mixture confined in hydrophilic and hydrophobic mesopores: The effect of oxygenates Fluid Phase Equilibria, Volume 526, 2020 [doi]

Papavasileiou, Konstantinos D., Peristeras, Loukas D., Bick, Andreas and Economou, Ioannis G., Molecular Dynamics Simulation of Pure textitn -Alkanes and Their Mixtures at Elevated Temperatures Using Atomistic and Coarse-Grained Force Fields The Journal of Physical Chemistry B, Volume 123, Pages: 6229–6243, 2019 [doi]

Vasileiadis, M., Peristeras, L.D., Papavasileiou, K.D. and Economou, I.G., Transport Properties of Shale Gas in Relation to Kerogen Porosity Journal of Physical Chemistry C, Volume 122, Pages: 6166-6177, 2018 [doi]

Papavasileiou, Konstantinos D., Vasileiadis, Manolis, Michalis, Vasileios K., Peristeras, Loukas D. and Economou, Ioannis G., Multi-Scale Models for the Prediction of Microscopic Structure and Physical Properties of Chemical Systems Related to Natural Gas Technology Natural Gas Processing from Midstream to Downstream, John Wiley & Sons, Ltd, Pages: 463–497, 2018 [doi]

Papavasileiou, Konstantinos D., Michalis, Vasileios K., Peristeras, Loukas D., Vasileiadis, Manolis, Striolo, Alberto and Economou, Ioannis G., Molecular Dynamics Simulation of Water-Based Fracturing Fluids in Kaolinite Slit Pores The Journal of Physical Chemistry C, Volume 122, Pages: 17170–17183, 2018 [doi]

Takis, Panteleimon G., Papavasileiou, Konstantinos D., Peristeras, Loukas D., Boulougouris, Georgios C., Melissas, Vasilios S. and Troganis, Anastassios N., Unscrambling micro-solvation of –COOH and –NH groups in neat dimethyl sulfoxide: insights from $^{textrm{1}}$ H-NMR spectroscopy and computational studies Phys. Chem. Chem. Phys., Volume 19, Pages: 13710–13722, 2017 [doi]

Vasileiadis, Manolis, Peristeras, Loukas D., Papavasileiou, Konstantinos D. and Economou, Ioannis G., Modeling of Bulk Kerogen Porosity: Methods for Control and Characterization Energy & Fuels, Volume 31, Pages: 6004–6018, 2017 [doi]

Papavasileiou, Konstantinos D., Moultos, Othonas A. and Economou, Ioannis G., Predictions of water/oil interfacial tension at elevated temperatures and pressures: A molecular dynamics simulation study with biomolecular force fields Fluid Phase Equilibria, 2017 [doi]

Chatzidaki, Maria D., Papavasileiou, Konstantinos D., Papadopoulos, Manthos G. and Xenakis, Aristotelis, Reverse Micelles As Antioxidant Carriers: An Experimental and Molecular Dynamics Study Langmuir, Volume 33, Pages: 5077–5085, 2017 [doi]

Papavasileiou, Konstantinos D., Makrodimitri, Zoi A., Peristeras, Loukas D., Chen, Jiaqi, van der Laan, Gerard P., Rudra, Indranil, Kalantar, Ahmad and Economou, Ioannis G., Molecular Simulation of textitn -Octacosane–Water Mixture in Titania Nanopores at Elevated Temperature and Pressure The Journal of Physical Chemistry C, Volume 120, Pages: 24743–24753, 2016 [doi]

Tzoupis, Haralambos, Leonis, Georgios, Avramopoulos, Aggelos, Reis, Heribert, Czyznikowska, Zaneta, Zerva, Sofia, Vergadou, Niki, Peristeras, Loukas D., Papavasileiou, Konstantinos D., Alexis, Michael N., Mavromoustakos, Thomas and Papadopoulos, Manthos G., Elucidation of the binding mechanism of renin using a wide array of computational techniques and biological assays Journal of Molecular Graphics & Modelling, Volume 62, Pages: 138-149, 2015 [doi]

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