Curriculum Vitae

Georgios Fanourgakis

Assistant Professor, School of Chemistry

Personal Information

- 2310997709
fanourg@chem.auth.gr

Course Work

Courses of Winter semester of 2025–26 academic year

	SCHOOL OF CHEMISTRY
Κ101	Molecural Models
Υ03	Applied Mathematics in Chemistry I
Υ11	Quantum Chemistry & Introduction to Spectroscopy

	Postgraduate Program «Molecular Design and Modeling - Chemical Education»
Μ5Υ1/2	Molecular Mechanics
Μ5Υ1/3	Molecular Quantum Chemistry

Courses of Spring semester of 2025–26 academic year

	SCHOOL OF CHEMISTRY
Α05	Introduction to Informatics
Α08	Applied Mathematics in Chemistry II
Η10	Computational Chemistry
Κ101	Molecural Models

	Postgraduate Program «Molecular Design and Modeling - Chemical Education»
Μ5Υ1/5	Calculation of molecular properties
Μ5Υ1/6	Quantum Chemical Study of Chemical Reactivity
Μ5Υ1/7	Research methodology in Computational chemistry

Theses Supervised

Student Theses within AUTh

In progress

Undergraduate

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AI-Enhanced Spectral Analysis: Applying Neural Networks to Laser-Induced Breakdown Spectroscopy (LIBS) for Advanced Elemental Detection
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Doctoral

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2025–2026

Undergraduate

Machine Learning methods for the description of inter-molecular interactions
APPLICATIONS OF THE METAL-ORGANIC FRAMEWORKS (MOFs) IN BIOMEDICINE
Machine Learning methods for the description of inter-molecular interactions
STUDY OF GAS SEPARATION BY NANOPOROUS MATERIALS BY MACHINE LEARNING METHODS

2024–2025

Postgraduate

Gas Adsorption Prediction in Experimental and Theoretically Constructed Metal– Organic Frameworks (MOFs) Using Machine Learning Methods

Undergraduate

Machine Learning approaches for the study of nanoporous materials
Molecular simulations for the study of dynamic properties of water and aqueous solutions"
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Research Projects

Coordinator
2023–2024	Construction of Accurate Machine Learning Models for the Prediction of Gas Adsorption by Metal Organic Frameworks.

Participant
2023–2025	Suberlubricity of 2D Materials

Publications

(2025)

Journal Article

Karatasos K., Fanourgakis Georgios, Zuburtikudis I., Khalifeh Hadil Abu . (2025) . Mechanisms determining water permeability and ion selectivity of multilayered glycine-functionalized graphene oxide membranes in saline water reverse osmosis processes: A computational investigation . Journal of Membrane Science . vol.713 p.123361 (14 pages)
Manitsas Loukas, Fanourgakis Georgios . (2025) . A physically motivated Machine Learning model for accurate gas adsorption predictions in nanoporous materials . Microporous & Mesoporous Materials . vol.398 p.113796 (11 pages)

(2024)

Journal Article

Iskandarov Javad, Fanourgakis Georgios, Ahmed Shehzad, Alameri Waleed, Froudakis George E., Karanikolos Georgios N. . (2024) . Machine learning prediction and optimization of CO2 foam performance for enhanced oil recovery and carbon sequestration: Effect of surfactant type and operating conditions . Geoenergy Science and Engineering . vol.240 p.213064 (11 pages)
Iskandarov Javad, Ahmed Shehzad, Fanourgakis Georgios, Alameri Waleed, Froudakis George E., Karanikolos Georgios N. . (2024) . Predicting and optimizing CO2 foam performance for enhanced oil recovery: A machine learning approach to foam formulation focusing on apparent viscosity and interfacial tension . Marine and Petroleum Geology . vol.170 p.107108 (8 pages)
Sarikas Antonios P., Fanourgakis Georgios, Gkagkas Konstantinos, Froudakis George E. . (2024) . Comparison of machine learning approaches for the identification of top-performing materials for hydrogen storage . Sustainable Chemistry for the Environment . vol.5 p.100056 (8 pages)

(2023)

Journal Article

Karatasos K., Fanourgakis Georgios, Zuburtikudis I., Abu Khalifeh Hadil . (2023) . Multilayer graphene oxide-based membranes for reverse osmosis water desalination: An atomistically detailed simulation study . Journal of Environmental Chemical Engineering . vol.11 no.5 p.110550 (13 pages)
Sarikas Antonios P., Fanourgakis Georgios, Tylianakis Emmanuel, Gkagkas Konstantinos, Froudakis George . (2023) . Comparison of Energy-Based Machine Learning Descriptors for Gas Adsorption . Journal of Physical Chemistry C . vol.127 no.43 p.20995-21005

Book Chapter

Sarikas A. P., Fanourgakis Georgios, Froudakis G. E. . (2023) . Metal-organic frameworks in the age of machine learning . Reticular Chemistry and Applications : Metal-Organic Frameworks . Youssef Belmabkhout, Kyle E. Cordova . Berlin . De Gruyter . p.43-72

(2022)

Journal Article

Fanourgakis Georgios, Gkagkas Konstantinos, Froudakis George . (2022) . Introducing artificial MOFs for improved machine learning predictions: Identification of top-performing materials for methane storage . Journal of Chemical Physics . vol.156 no.5 p.054103 (11 pages)
Iskandarov Javad, Fanourgakis Georgios, Ahmed Shehzad, Alameri Waleed, Froudakis George E., Karanikolos Georgios N. . (2022) . Data-driven prediction of in situ CO2 foam strength for enhanced oil recovery and carbon sequestration . RSC Advances . vol.12 no.55 p.35703-35711
Zhang Linda, Allendorf Mark D., Balderas-Xicohtencatl Rafael, Broom Darren P., Fanourgakis Georgios, Froudakis George E., Gennett Thomas, Hurst Katherine E., Ling Sanliang, Milanese Chiara, Parilla Philip A., Pontiroli Daniele, Ricco Mauro, Shulda Sarah, Stavila Vitalie, Steriotis Theodore A., Webb Colin J., Witman Matthew, Hirscher Michael . (2022) . Fundamentals of hydrogen storage in nanoporous materials . Progress in Energy . vol.4 no.4 p.042013 (29 pages)

(2021)

Conference Proceedings Article

Chatziparaschos M., Daskalakis N., Myriokefalitakis S., Fanourgakis Georgios, Kanakidou M. . (2021) . Global Simulations of Ice Nuclei Particles Derived from Organics and Inorganics Particles . Air Pollution Modeling and its Application XXVII . 37th International Technical Meeting on Air Pollution Modeling and its Application . Επιμέλεια:Clemens Mensink, Volker Matthias . Hamburg - Germany . Berlin . Springer . p.19–24
Iskandarov Javad, Fanourgakis Georgios, Alameri Waleed, Froudakis George, Karanikolos Georgios . (2021) . Machine Learning Application to CO2 Foam Rheology . Abu Dhabi International Petroleum Exhibition and Conference . Abu Dhabi International Petroleum Exhibition & Conference . Abu Dhabi - UAE . Society of Petroleum Engineers . p.D021S029R003

(2020)

Journal Article

Fanourgakis Georgios, Gkagkas Konstantinos, Tylianakis Emmanuel, Froudakis George . (2020) . Fast Screening of Large Databases for Top Performing Nanomaterials Using a Self-Consistent, Machine Learning Based Approach . Journal of Physical Chemistry C . vol.124 no.36 p.19639-19648
Fanourgakis Georgios, Gkagkas Konstantinos, Tylianakis Emmanuel, Froudakis George . (2020) . A Generic Machine Learning Algorithm for the Prediction of Gas Adsorption in Nanoporous Materials . Journal of Physical Chemistry C . vol.124 no.13 p.7117-7126
Fanourgakis Georgios, Gkagkas Konstantinos, Tylianakis Emmanuel, Froudakis George E. . (2020) . A Universal Machine Learning Algorithm for Large-Scale Screening of Materials . Journal of the American Chemical Society . vol.142 no.8 p.3814-3822
Tsamardinos Ioannis, Fanourgakis Georgios, Greasidou Elissavet, Klontzas Emmanuel, Gkagkas Konstantinos, Froudakis George E. . (2020) . An Automated Machine Learning architecture for the accelerated prediction of Metal-Organic Frameworks performance in energy and environmental applications . Microporous & Mesoporous Materials . vol.300 p.110160 (13 pages)

Conference Proceedings Article

Amanatidis D. G., Myriokefalitakis S., Fanourgakis Georgios, Daskalakis N., Kanakidou M. . (2020) . Sensitivity of Atmospheric Composition Mesoscale Simulations in the Mediterranean to the Meteorological Data and Chemical Boundary Conditions . Air Pollution Modeling and its Application XXVI . 36th International Technical Meeting on Air Pollution Modeling and its Application . Επιμέλεια:Clemens Mensink, Wanmin Gong, Amir Hakami . Ottawa - Canada . Cham . Springer . p.335–341
Fanourgakis Georgios, Kalivitis Nikos, Nenes Athanasios, Kanakidou Maria . (2020) . On the Importance of Organic Mass for Global Cloud Condensation Nuclei Distributions . Air Pollution Modeling and its Application XXVIII . 36th International Technical Meeting on Air Pollution Modeling and its Application . Επιμέλεια:Clemens Mensink, Wanmin Gong, Amir Hakami . Ottawa - Canada . Cham . Springer . p.395–400

(2019)

Journal Article

Broom D. P., Webb C. J., Fanourgakis Georgios, Froudakis G. E., Trikalitis P. N., Hirscher M. . (2019) . Concepts for improving hydrogen storage in nanoporous materials . International Journal of Hydrogen Energy . vol.44 no.15 p.7768-7779
Fanourgakis Georgios, Kanakidou Maria, Nenes Athanasios, Bauer Susanne E., Bergman Tommi, Carslaw Ken S., Grini Alf, Hamilton Douglas S., Johnson Jill S., Karydis Vlassis A., Kirkevag Alf, Kodros John K., Lohmann Ulrike, Luo Gan, Makkonen Risto, Matsui Hitoshi, Neubauer David, Pierce Jeffrey R., Schmale Julia, Stier Philip, Tsigaridis Kostas, van Noije Twan, Wang Hailong, Watson-Parris Duncan, Westervelt Daniel M., Yang Yang, Yoshioka Masaru, Daskalakis Nikos, Decesari Stefano, Gysel-Beer Martin, Kalivitis Nikos, Liu Xiaohong, Mahowald Natalie M., Myriokefalitakis Stelios, Schrodner Roland, Sfakianaki Maria, Tsimpidi Alexandra P., Wu Mingxuan, Yu Fangqun . (2019) . Evaluation of global simulations of aerosol particle and cloud condensation nuclei number, with implications for cloud droplet formation . Atmospheric Chemistry and Physics . vol.19 no.13 p.8591–8617
Fanourgakis Georgios, Gkagkas Konstantinos, Tylianakis Emmanuel, Klontzas Emmanuel, Froudakis George . (2019) . A Robust Machine Learning Algorithm for the Prediction of Methane Adsorption in Nanoporous Materials . Journal of Physical Chemistry A . vol.123 no.28 p.6080-6087

(2017)

Journal Article

Hamm Peter, Fanourgakis Georgios, Xantheas Sotiris S. . (2017) . A surprisingly simple correlation between the classical and quantum structural networks in liquid water . Journal of Chemical Physics . vol.147 no.6 p.064506 (10 pages)

(2016)

Journal Article

Daskalakis Nikos, Tsigaridis Kostas, Myriokefalitakis Stelios, Fanourgakis Georgios, Kanakidou Maria . (2016) . Large gain in air quality compared to an alternative anthropogenic emissions scenario . Atmospheric Chemistry and Physics . vol.16 no.15 p.9771–9784
Kanakidou M., Myriokefalitakis S., Daskalakis N., Fanourgakis Georgios, Nenes A., Baker A. R., Tsigaridis K., Mihalopoulos N. . (2016) . Past, Present, and Future Atmospheric Nitrogen Deposition . Journal of the Atmospheric Sciences . vol.73 no.5 p.2039-2047
Myriokefalitakis S., Daskalakis N., Fanourgakis Georgios, Voulgarakis A., Krol M. C., de Brugh J. M. J. Aan, Kanakidou M. . (2016) . Ozone and carbon monoxide budgets over the Eastern Mediterranean . Science of the Total Environment . vol.563-564 p.40-52

(2015)

Journal Article

Fanourgakis Georgios . (2015) . An Extension of Wolf’s Method for the Treatment of Electrostatic Interactions: Application to Liquid Water and Aqueous Solutions . Journal of Physical Chemistry B . vol.119 no.5 p.1974-1985

(2014)

Journal Article

Arismendi-Arrieta Daniel, Medina Juan S., Fanourgakis Georgios, Prosmiti Rita, Delgado-Barrio Gerardo . (2014) . Simulating liquid water for determining its structural and transport properties . Applied Radiation & Isotopes . vol.83 no.part B p.115-121

(2012)

Journal Article

Fanourgakis Georgios, Medina J. S., Prosmiti R. . (2012) . Determining the Bulk Viscosity of Rigid Water Models . Journal of Physical Chemistry A . vol.116 no.10 p.2564-2570

(2011)

Journal Article

Liu Jian, Miller William H., Fanourgakis Georgios, Xantheas Sotiris S., Imoto Sho, Saito Shinji . (2011) . Insights in quantum dynamical effects in the infrared spectroscopy of liquid water from a semiclassical study with an ab initio-based flexible and polarizable force field . Journal of Chemical Physics . vol.135 no.24 p.244503 (15 pages)

(2010)

Journal Article

Massaouti Maria, Fanourgakis Georgios, Velegrakis Michalis . (2010) . Photodissociation spectroscopy and ab initio calculations for the Sr+–N2 complex . Chemical Physics Letters . vol.490 no.4-6 p.138-142

Conference Proceedings Article

Werhahn Jasper C., Pandelov Stanislav, Fanourgakis Georgios, Iglev Hristo, Xantheas Sotiris S. . (2010) . Hydrogen Bonds in Aqueous Hydrates: Experiment and Theory . Proceedings : International Conference on Ultrafast Phenomena . International Conference on Ultrafast Phenomena 2010 . Snowmass, Colorado - United States . Optica Publishing Group . p.MF5

(2009)

Journal Article

Fanourgakis Georgios, Markland Thomas E., Manolopoulos David E. . (2009) . A fast path integral method for polarizable force fields . Journal of Chemical Physics . vol.131 no.9 p.094102 (11 pages)
Xantheas Sotiris S., Fanourgakis Georgios . (2009) . An ab initio based transferable interaction potential for water . Abstracts of Papers of the American Chemical Society . vol.237 p.meeting abstract: 446-PHYS

(2008)

Journal Article

Fanourgakis Georgios, Xantheas Sotiris S. . (2008) . Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water . Journal of Chemical Physics . vol.128 no.7 p.074506 (12 pages)
Habershon Scott, Fanourgakis Georgios, Manolopoulos David E. . (2008) . Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water . Journal of Chemical Physics . vol.129 no.7 p.074501 (9 pages)
Kirov Mikhail V., Fanourgakis Georgios, Xantheas Sotiris S. . (2008) . Identifying the most stable networks in polyhedral water clusters . Chemical Physics . vol.461 no.4-6 p.180-188
Lipciuc M. Laura, Wang Fengyan, Yang Xueming, Kitsopoulos Theofanis N., Fanourgakis Georgios, Xantheas Sotiris S. . (2008) . Cluster-Controlled Photofragmentation: The Case of the Xe–Pyrrole Cluster . ChemPhysChem . vol.9 no.13 p.1838-1841

(2007)

Journal Article

Fanourgakis Georgios, Tipparaju Vinod, Nieplocha Jarek, Xantheas Sotiris S. . (2007) . An efficient parallelization scheme for molecular dynamics simulations with many-body, flexible, polarizable empirical potentials: application to water . Theoretical Chemistry Accounts: Theory, Computation, & Modeling . vol.117 no.1 p.73–84
Xantheas Sotiris S., Fanourgakis Georgios . (2007) . PHYS 241-Development of a transferable interaction potential for water from first principles: Extension of the TTM potential (version 3.0) to describe the vibrational spectra of water clusters and the liquid . Abstracts of Papers of the American Chemical Society . vol.234 p.meeting abstract: 241-PHYS

(2006)

Journal Article

Fanourgakis Georgios, Schenter G. K., Xantheas S. S. . (2006) . A quantitative account of quantum effects in liquid water . Journal of Chemical Physics . vol.125 no.14 p.141102 (5 pages)
Fanourgakis Georgios, Xantheas Sotiris S. . (2006) . The bend angle of water in ice Ih and liquid water: The significance of implementing the nonlinear monomer dipole moment surface in classical interaction potentials . Journal of Chemical Physics . vol.124 no.17 p.174504 (5 pages)
Fanourgakis Georgios, Xantheas Sotiris S. . (2006) . The Flexible, Polarizable, Thole-Type Interaction Potential for Water (TTM2-F) Revisited . Journal of Physical Chemistry A . vol.110 no.11 p.4100–4106

(2005)

Journal Article

Fanourgakis Georgios, Aprà E., de Jong W. A., Xantheas S. S. . (2005) . High-level ab initio calculations for the four low-lying families of minima of (H 2O) 20. II. Spectroscopic signatures of the dodecahedron, fused cubes, face-sharing pentagonal prisms, and edge-sharing pentagonal prisms hydrogen bonding networks . Journal of Chemical Physics . vol.122 no.13 p.134304 (10 pages)
Fanourgakis Georgios, Schenter G. K., Xantheas S. S. . (2005) . Quantum dynamical simulations of liquid water with the TTM2-F interaction potential . Abstracts of Papers of the American Chemical Society . vol.229 no.2 p.U747-U747, meeting abstract: 294-PHYS
Lagutschenkov A., Fanourgakis Georgios, Niedner-Schatteburg G., Xantheas S. S. . (2005) . The spectroscopic signature of the "all-surface" to "internally solvated" structural transition in water clusters in the n=17-21 size regime . Journal of Chemical Physics . vol.122 no.19 p.194310 (10 pages)
Xantheas S. S., Fanourgakis Georgios, Kowalski K., Lagutschenkov A., Niedner-Schatteburg G. . (2005) . Structural, spectral and excited state features of water hydrogen bonding networks: Results of ab-initio calculations and interaction potentials . Abstracts of Papers of the American Chemical Society . vol.229 no.2 p.U706-U707, meeting abstract: 026-PHYS

(2004)

Journal Article

Fanourgakis Georgios, Aprà E., Xantheas S. S. . (2004) . High-level ab initio calculations for the four low-lying families of minima of (H2O)20. I. Estimates of MP2/CBS binding energies and comparison with empirical potentials . Journal of Chemical Physics . vol.121 no.6 p.2655–2663

(2003)

Journal Article

Fanourgakis Georgios, Shi Y. J., Consta S., Lipson R. H. . (2003) . A spectroscopic and computer simulation study of butanol vapors . Journal of Chemical Physics . vol.119 no.13 p.6597–6608
Fanourgakis Georgios, Pontikis V., Zérah G. . (2003) . Phase stability and intrinsic stacking faults in aluminum under pressure . Physical Review E: Statistical, Nonlinear & Soft Matter Physics . vol.67 no.9 p.094102 (8 pages)
Fanourgakis Georgios, Parneix P., Bréchignac P. . (2003) . Probing the liquid-gas like phase transition in the mixed ArxNe13-x clusters? . European Physical Journal D -- Atomic, Molecular, Optical and Plasma Physics . vol.23 no.1-3 p.207–210

(1999)

Journal Article

Fanourgakis Georgios, Farantos S. C., Lüder C., Velegrakis M., Xantheas S. S. . (1999) . Photofragmentation spectra and potential energy surfaces of Sr+Ar2 . Physical Chemistry Chemical Physics . vol.1 no.6 p.977-981

(1998)

Journal Article

Fanourgakis Georgios, Farantos S. C., Lüder C., Velegrakis M., Xantheas S. S. . (1998) . Photofragmentation spectra and structures of Sr+Arn, n=2-8 clusters: Experiment and theory . Journal of Chemical Physics . vol.109 no.1 p.108–120
Froudakis G. E., Fanourgakis Georgios, Farantos S. C., Xantheas S. S. . (1998) . Binding energies and structures of C+Arn (n=1–5), clusters from first principles . Chemical Physics Letters . vol.294 no.1-3 p.109-116
Xantheas S. S., Fanourgakis Georgios, Farantos S. C., Velegrakis M. . (1998) . Spectroscopic constants of the X 2Σ+ and A 2Π states of Sr+Ar from first principles: Comparison with experiment . Journal of Chemical Physics . vol.108 no.1 p.46–49

(1997)

Journal Article

Fanourgakis Georgios, Farantos S. C., Parneix P., Brechignac P. . (1997) . An effective transition state for a complex cluster isomerization process: Comparison between anharmonic and harmonic models for Mg+Ar12 . Journal of Chemical Physics . vol.106 no.12 p.4954–4962
Papadakis J., Fanourgakis Georgios, Farantos S. C., Founargiotakis M. . (1997) . Comparison of line search minimization algorithms for exploring topography of multidimensional potential energy surfaces: Mg+Arn case . Journal of Computational Chemistry . vol.18 no.8 p.1011-1022

(1996)

Journal Article

Fanourgakis Georgios, Farantos S. C. . (1996) . Potential Functions and Static and Dynamic Properties of Mgm+Arn (m = 1, 2; n = 1−18) Clusters . Journal of Physical Chemistry . vol.100 no.10 p.3900–3909

Updated: 2026-04-11

Quality Assurance Unit (MODIP)
Aristotle University of Thessaloniki

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Curriculum Vitae

Georgios Fanourgakis

Courses of Winter semester of 2025–26 academic year

Courses of Spring semester of 2025–26 academic year

Student Theses within AUTh

Undergraduate

Doctoral

Undergraduate

Postgraduate

Undergraduate

Journal Article

Journal Article

Journal Article

Book Chapter

Journal Article

Conference Proceedings Article

Journal Article

Conference Proceedings Article

Journal Article

Journal Article

Journal Article

Journal Article

Journal Article

Journal Article

Journal Article

Journal Article

Conference Proceedings Article

Journal Article

Journal Article

Journal Article

Journal Article

Journal Article

Journal Article

Journal Article

Journal Article

Journal Article

Journal Article

Journal Article

Quality Assurance Unit (MODIP)Aristotle University of Thessaloniki

You are here

Curriculum Vitae

Georgios Fanourgakis

Courses of Winter semester of 2025–26 academic year

Courses of Spring semester of 2025–26 academic year

Student Theses within AUTh

Undergraduate

Doctoral

Undergraduate

Postgraduate

Undergraduate

Journal Article

Journal Article

Journal Article

Book Chapter

Journal Article

Conference Proceedings Article

Journal Article

Conference Proceedings Article

Journal Article

Journal Article

Journal Article

Journal Article

Journal Article

Journal Article

Journal Article

Journal Article

Conference Proceedings Article

Journal Article

Journal Article

Journal Article

Journal Article

Journal Article

Journal Article

Journal Article

Journal Article

Journal Article

Journal Article

Journal Article

Quality Assurance Unit (MODIP)
Aristotle University of Thessaloniki