Our group members Emmanuel Klontzas, Ioannis Skarmoutsos, Matina Douka and Aimilia Papasouli attended the International Scientific Conference Graphene 2021 that took place in Grenoble, France between 26–29 October 2021.

Aimilia Papasouli is a PhD student in Computational and Quantum Chemistry. She is elaborating her dissertation at the Laboratory of Quantum and Computational Chemistry of the School of Chemistry of the Aristotle University of Thessaloniki. She has a BSc in Chemistry and a MSc in Quantum and Computational Chemistry, from the School of Chemistry of the Aristotle University of Thessaloniki.

Her research activities are focused on designing, modelling and simulation of the electromechanical properties of 3D periodic structures of graphene oxide, interconnected with organic molecules.

In March 2022, she will begin her job placement, in the context of her PhD studies, at IPREM (Institut des Sciences Analytiques et de Physico-Chimie pour l'Environnement et les Matériaux) at the Université de Pau et des Pays de l'Adour, France.

At this year’s Thessaloniki International Fair (September 7–15) the HFRI was hosted at Booth 13 of the Ministry of Development and Investment, at Stand 31. The Objective of the HFRI's presence at the country's largest exhibition event was to inform the public about the Foundation's dynamics, role, purpose and mission as a key pillar of support for research and innovation in the country and as a catalyst in stopping the outflow abroad of Greek scientists.

A new position has opened in our group for a Postdoctoral Researcher specialized on Organic Chemical Synthesis.
The scope of the position is "Synthesis and characterization of new nanomaterials through chemical functionalization of graphene and its oxidized products.".

Curing Sample Materials

Our autoclave chamber by Aeroform Limited (Poole, UK) provides a pressurised environment of internally heated air for curing composite materials.

Raman Spectroscopy combined with AFM

It is simple to operate yet delivers outstanding performance and reliable results, for even the most challenging experiments. You can produce both rich, detailed, chemical images and highly specific data from discrete points. The Renishaw inVia offers unparalleled flexibility.

Dr Ioannis Skarmoutsos studied Chemistry (BSc) at the National and Kapodistrian University of Athens (NKUA) and subsequently continued with postgraduate studies, obtaining a Master’s degree (MSc) and a PhD in Theoretical-Computational Physical Chemistry at the same university (NKUA).

For more information please refer to his Curriculum Vitae.

Research Interests

The research work of Dr Skarmoutsos is in the field of Theoretical-Computational Physical Chemistry and focusses on the following main themes:

• Thermodynamic, structural and dynamic properties of bulk ionic liquids.
• Investigation of the properties of organic electrolytes for batteries.
• Computational modelling-rational design of nanoporous solid materials (Carbon-based materials and Metal Organic Frameworks) for the adsorption and separation of gases and energy applications in general.
• Investigation of the properties of liquid and supercritical solvents for green chemistry applications.
• Investigation of the anomalous properties of water.
• Computational modelling of new alternative refrigerant systems.

Academic Career

 During his research career so far, Dr Skarmoutsos has obtained significant experience in computational chemistry and molecular modelling techniques (classical and quantum), as well as in statistical mechanics and thermodynamics of condensed matter. His post-doctoral work at several prestigious European Institutes (Imperial College London, University College London, Technical University of Barcelona, CEA-Grenoble, University of Montpellier, University of Sassari, University Pablo de Olavide, University of Crete, National Hellenic Research Foundation) has helped him to develop several skills and gain significant experience on multi-scale computational modelling techniques in theoretical chemistry-materials science and condensed matter physics. He has also been trained to use High Performance Computing facilities and was a recipient of the HPC-Europa fellowship on 2012 and 2018, in order to use the supercomputing facilities of CINECA and Mare Nostrum (BSC-Barcelona) to perform extensive ab initio molecular dynamics studies on porous materials, battery electrolytes and aqueous systems.

 Dr Skarmoutsos has been an active user of several European and International Supercomputing facilities (Juelich Germany, Mare Nostrum Barcelona, Fermi-CINECA, Titan USA, ARIS Greece) and has obtained significant experience in using Unix-Linux multiprocessor clusters, scientific programming and code development, compiling parallel computational chemistry applications and successfully working with them. At the same time, he is an active reviewer of scientific proposals to use the High-Performance Computing Facilities (ARIS supercomputer) of the Greek Research and Technology Network (GRNET).

 Dr Skarmoutsos has published many papers in international peer-reviewed journals and conferences-symposia and is an active reviewer for many international high-impact factor scientific journals.  He has also been a member of the editorial board of the Journal of Theoretical Chemistry (Hindawi Publishing Corporation) from 2012 to 2017 and is currently a member of the editorial board of Frontiers in Physics, Condensed Matter Physics (Frontiers Media, Lausanne, Switzerland).

Contact Information

Ioannis Skarmoutsos, PhD
Physical Chemistry
Postdoctoral Researcher GRAFEL, HFRI/GSRT
Aristotle University of Thessaloniki (AUTH)
e-mail: This email address is being protected from spambots. You need JavaScript enabled to view it.
www: http://grafel.chem.auth.gr
----------------------------------------------------------------
Research Associate
Associate Researcher
Theoretical and Physical Chemistry Institute
National Hellenic Research Foundation
48 Vassileos Constantinou Ave.
Tel: (+30) 210 7273801
www: http://www.eie.gr/nhrf/institutes/tpci/index-en.html

His research interests lie in a wide range of materials and molecular systems and has an expertise on computational methods that span multiple scales. He has acquired funding and has handled several projects as an independent researcher.
He has published 34 peer reviewed papers in international refereed scientific journals. His work has been cited more than 1150 times and has achieved an h-index 16.

His research focuses mainly in (but is not limited to) the following fields:

• Gas adsorption and separation for energy and environmental applications
• Design of novel Nanostructured and Nanoporous materials with emphasis in Metal-Organic Frameworks and Carbon based systems
• Electronic structure calculations
• Multi-scale computational techniques for gas adsorption
• Calculation of electronic and mechanical properties of 2D heterostructures
• Materials Informatics

Education

University of Crete, Hellas
Ph.D., Computational Chemistry, 2009
Dissertation: Hydrogen storage in novel nanostrucutred materials.

University of Ioannina, Hellas
M.Sc., Chemistry & Technology of Materials, 2008
Thesis: Theoretical studies on the molecular Hydrogen adsorption in Isoreticular Metal-Organic Frameworks (MOF).

University of Ioannina, Hellas
B.Sc., Materials Science and Engineering, 2004
Bachelor Thesis: Synthesis of PS-PEO diblock copolymer with anionic polymerization

Work/Research Experience

• 9/2018 – present: Associate Researcher, Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Greece.
• 03/2017 – 09/2018: Postdoctoral Research Associate with IKY scholarship, Chemistry Department, University of Crete, Hellas.
• 10/2010 – 11/2015: Postdoctoral Research Associate, Chemistry Department, University of Crete, Hellas.
• 11/2009 – 8/2010: Fuel and Lubricant Quality control, Hellinic Air Force (Military service).

External Funding

• 2018 – present: Hellenic Foundation for Research and Innovation (HFRI) Grand for post-doctoral researchers (GRAFEL) (Participant and co-author of the submitted proposal).
• 2017 – 2018: Greek State Scholar Foundation (IKY) Grand for supporting post-doctoral researchers (researcher).
• 2014 – 2015: General Secretariat for Research and Technology (GSRT) THALES (post-doctoral researcher).
• 2014 – 2015: General Secretariat for Research and Technology (GSRT) ARISTEIA II (post-doctoral researcher).
• 2013 – 2014: General Secretariat for Research and Technology (GSRT) COOPERATION (post-doctoral researcher).
• 2010 – 2012: General Secretariat for Research and Technology (GSRT) COOPERATION (post-doctoral researcher).

Teaching Experience

• Spring 2017: Course Instructor (Katsaraki University Scholarship) in the Undergraduate Course “Computational methods applied for studying molecules, nanomaterials and environmental applications”, Department of Chemistry, University of Crete, Hellas.
• Spring 2012: Course Instructor (ΠΔ 407/80) in the Undergraduate Course “Industrial Chemistry”, Department of Chemistry, University of Crete, Hellas.
• Spring 2011: Course Instructor (ΠΔ 407/80) in the Undergraduate Course “Computational methods for studying molecules and nanomaterials”, Department of Chemistry, University of Crete, Hellas.
• Fall 2010: Course Instructor (ΠΔ 407/80) in the Postgraduate Course “Computational methods for studying molecules and nanomaterials”, Department of Chemistry, University of Crete, Hellas.

Papers

Selected Publications

1. Improving Hydrogen Storage Capacity of MOF by Functionalization of the Organic Linker with Lithium Atoms,
   E. Klontzas, A. Mavrandonakis, E. Tylianakis, G.E. Froudakis,
   ACS Nano Letters 8, 1572 (2008); DOI: 10.1021/nl072941g
2. Enhancement of Hydrogen Adsorption in Metal-Organic Frameworks by the Incorporation of the Sulfonate Group and Li Cations. A Multiscale Computational Study,
   A. Mavrandonakis, E. Klontzas, E. Tylianakis, G.E. Froudakis,
   ACS Journal of the American Chemical Society (JACS) 131, 13410 (2009), DOI: 10.1021/ja9043888
3. Design of 3D-COF with enhanced hydrogen storage capacity,
   E. Klontzas, E. Tylianakis, G.E. Froudakis,
   ACS Nano Letters 10, 452 (2010), DOI: 10.1021/nl903068a
4. On the Enhancement of Molecular Hydrogen Interactions in Nanoporous Solids for Improved Hydrogen Storage,
   E. Klontzas, E. Tylianakis, G.E. Froudakis,
   ACS Journal of Physical Chemistry Letters 2, 1824 – 1830 (2011), DOI: 10.1021/jz2005368
5. Promising Fast Energy Transfer System via an Easy Synthesis: Bodipy–Porphyrin Dyads Connected via a Cyanuric Chloride Bridge, Their Synthesis and Electrochemical and Photophysical Investigations,
   T. Lazarides, G. Charalambidis, A. Vuillamy, M. Reglier, E. Klontzas, G. Froudakis, S. Kuhri, D. M. Guldi, A. G. Coutsolelos,
   ACS Inorganic Chemistry 50, 8926 – 8936 (2011), DOI: 10.1021/ic201052k
6. Designing novel nanoporous architectures of carbon nanotubes for hydrogen storage,
   E. Tylianakis, G. K. Dimitrakakis, F. J. Martin-Martinez, S. Melchor, J. A. Dobado, E. Klontzas, G. E. Froudakis,
   Elsevier International Journal of Hydrogen Energy 39, 9825 – 9829 (2014), DOI: 10.1016/j.ijhydene.2014.03.011
7. Reticular Synthesis of HKUST-like tbo-MOFs with enhanced CH4 storage,
   I. Spanopoulos, C. Tsangarakis, E. Klontzas, E. Tylianakis, G. Froudakis, K. Adil, Y. Belmabkhout, M. Eddaoudi, P. N. Trikalitis,
   ACS Journal of the American Chemical Society 138, 1568 – 1574 (2016), DOI: 10.1021/jacs.5b11079
8. Tuning the interaction strength and the adsorption of CO₂ in metal-organic frameworks by functionalization of the organic linkers,
   M. G. Frysali, E. Klontzas, E. Tylianakis, G. E. Froudakis,
   Elsevier Microporous and Mesoporous Materials 227, 144 – 151 (2016), DOI: 10.1016/j.micromeso.2016.02.045
9. Directed assembly of a high surface area 2D metal–organic framework displaying the augmented “kagomι dual” (kgd-a) layered topology with high H₂ and CO₂ uptake,
   I. Spanopoulos, C. Tsangarakis, S. Barnett, H. Nowell, E. Klontzas, G. E. Froudakis, P. N.Trikalitis,
   RCS Inorganic Chemistry Frontiers 4, 825 – 832 (2017), DOI: 10.1039/C6QI00547K
10. Multiscale simulations reveal IRMOF-74-III as a potent drug carrier for gemcitabine delivery,
    M. Kotzabasaki, I. Galdadas, E. Tylianakis, E. Klontzas, Z. Cournia, G. E. Froudakis,
    RSC Journal of Materials Chemistry B 5, 3277-3282 (2017), DOI: 10.1039/C7TB00220C
11. Chemically intuited, large-scale screening of MOFs by machine learning techniques,
    G. Borboudakis, T. Stergiannakos, M. Frysali, E. Klontzas, I. Tsamardinos, G. E. Froudakis,
    npj Computational Materials 3, 40 (2017), DOI: 10.1038/s41524-017-0045-8

Presentations

• 2018 – Symposium on Theoretical Physical Chemistry / Theoretical Materials Science, 28 June 2018, National Hellenic Research Foundation, Athens, Hellas.
• 2018 – 8^th North American – Greek – Cyprus workshop on paramagnetic materials, 18–22 June 2018, Sparta, Hellas.
• 2014 – Effect of Mg alkoxide groups on the CO₂ adsorption in Metal–Organic Frameworks (MOF), 30^th Pan-Hellenic Conference of Solid State Physics and Materials Science, 21–24 September 2014, Heraklion, Crete, Hellas.
• 2009 – Computational studies for determining hydrogen storage in 3-Dimensional COF porous COF materials, 2^nd Greece–Cyprus Conference for Chemistry Graduate Students, 16–20 September 2009, Platanias, Crete, Hellas.
• 2008 – First principles theoretical study of the interaction of hydrogen with the ultra-microporous materials MOF and COF, International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2008), 25–30 September 2008, Hersonissos, Crete, Hellas.

International Professional Services

Reviewer of the journal ACS Journal of Physical Chemistry Letters.
Reviewer of the journal ACS Journal of Physical Chemistry C.
Reviewer of the journal Elsevier Journal of Chemical Physics International Journal of Hydrogen Energy.
Reviewer of the journal Elsevier Microporous and Mesoporous Materials.
 

Scientific Committees

Member, Organizing Committee
International Symposium on advanced nanoporous and nanostrucutred materials, 3 − 4 September 2014, Heraklion, Crete, Hellas.

Member, Organizing Committee
5th Panhellenic symposium on Porous Materials, University of Crete, 30 June − 1^st July 2011, Heraklion, Crete, Hellas.

Member
Pan-Hellenic Society of Materials Engineers (ΠΑΣΔΜΕΥ).

Reviewer
Scientific research journals in the fields of physical chemistry, materials, and hydrogen economy.

Awards

2018 − Hellenic Foundation for Research and Innovation (HFRI) Grand for post-doctoral researchers (GRAFEL). Co-author of the submitted proposal and initially as a post-doctoral researcher, and thereafter − having been assigned a tenured position at the National Hellenic Research Foundation − as a Researcher / Group Member.
2017 − 2018: Greek State Scholar Foundation (IKY) Grant for supporting post-doctoral researchers (Researcher).
2016 − The paper entitled Reticular Synthesis of HKUST-like tbo-MOFs with enhanced CH₄ storage, J. Am. Chem. Soc. 138, 1568 − 1574 (2016), was Selected for the Issue 5 (February 10, 2016) Cover Article.
2017 − Katsaraki University Scholarship for instructing Undergraduate Course at the Department of Chemistry, University of Crete, Hellas, Spring 2017.

Contact Information

Emmanuel Klontzas, PhD
Researcher
Theoretical and Physical Chemistry Institute
National Hellenic Research Foundation
48 Vassileos Constantinou Ave.
Athens 11635, Greece
e-mail: This email address is being protected from spambots. You need JavaScript enabled to view it.
Tel: (+30) 210 7273801
www: http://grafel.iceht.forth.gr
www: http://www.eie.gr/nhrf/institutes/tpci/index-en.html

Since he obtained his doctoral degree (2010) he has worked as a researcher in the Organic Chemical Technology Laboratory at the Aristotle University of Thessaloniki, and as a contract Lecturer at the Department of Informatics and Computer Technology and Department of Electronics of the Higher Technological Educational Institute of Lamia. His research interests are on the theoretical and computational study of materials through computations from first principles (ab initio), density functional theory (DFT), semiempirical methods, as well as molecular dynamics (ab initio and classical). His current research activities are primarily focused on mechanical, elastic and vibrational properties and spectroscopy of graphene, and also on the design of molecular structures (small molecules and polymers) for organic solar cells, for hydrogen storage, and for targeted drug delivery and controlled drug release.

In 2019 he was elected Assistant Professor of Applied Quantum Chemistry at the School of Chemistry of the Aristotle University of Thessaloniki.

He has published 89 peer reviewed papers in international refereed scientific journals; he has more than 30 participations/contributions in international conferences/workshops/schools. His work has been cited more than 2000 times and has achieved an h-index 24 (Scopus).

Education

University of Patras, Greece
Ph.D., Theoretical Condensed Matter Physics and Computational Material Sciences, May 2010
Dissertation: Theoretical study of silicon based nanoparticles and nanosystems. [PDF] (Greek, 18.5 MB) [COVER] (3.4 MB)
Supervisor: Aristides D. Zdetsis

University of Patras, Greece
M.Sc., Theoretical and Computational Physics, June 2006
Thesis: Theoretical study of semiconductor atomic clusters. Silicon clusters with embedded transition metals. [PDF] (Greek, 3.4 MB)

University of Patras, Greece
B.Sc., Physics, October 2003
Bachelor Thesis: Development of super cell applications in real space.

Work/Research Experience

• 2019, Aug. / Assistant Professor of Applied Quantum Chemistry at the School of Chemistry of the Aristotle University of Thessaloniki (AUTH).
• 2018, Oct.– 2022 / Principal Investigator of the GRAFEL Research Program funded by HFRI/GSRT, at the School of Chemistry of the Aristotle University of Thessaloniki, and previously at the Institute of Chemical Engineering Sciences (ICE-HT) of the Foundation for Research and Technology, Hellas (FORTH).
• 2017, Aug.– 2019, Sept. / Adjunct Academic Staff at the Hellenic Open University / School of Science and Technology.
• 2012, April–2018, May / Researcher at the Institute of Chemical Engineering Sciences (ICE-HT) of the Foundation for Research and Technology, Hellas (FORTH).
• 2011, May–2012, March / Research Associate at Laboratory of Organic Chemical Technology, Department of Chemistry, Aristotle University of Thessaloniki, Greece.
• 2011–2011, July / Visiting Professor (Collaborator) at the Department of Electronics, Higher Technological Educational Institute of Lamia, Greece.
• 2010, Sept.–2011, July / Visiting Professor (Collaborator) at the Department of Informatics and Computer Technology, Higher Technological Educational Institute of Lamia, Greece.
• 2010–2012 / Postdoctoral Research Fellow under the supervision of professor Aristides D. Zdetsis, Department of Physics, University of Patras, Greece.
• 2009–2013 / [First Phase] Technical Architecture and Design of the Molecular Engineering Group's Computer Cluster (based on Rocks 5.2.1, named Coeus) at the Physics Department of the University of Patras. [Second Phase] Network & Systems Administration for the aforementioned cluster.
• 2003–2013 / [First Phase] Technical Architecture and Design of the Molecular Engineering Group's Computer Cluster (BEOWULF named Moly) at the Physics Department of the University of Patras. [Second Phase] Network & Systems Administration for the aforementioned cluster.
• 2000–2001 / Military service; a grand tour of Greece sponsored by the Greek Army. Major stops at the following cities: Korinthos, Feres Evrou, Serres.
• 1993–1997 / Assistant Systems & Network Administrator at the Computer Center of the Physics Department of the University of Patras.

Papers

1. Temperature dependence of phonon energies and lifetimes in single- and few-layered graphene,
   Markos Poulos, Konstantinos Papagelis, Emmanuel N. Koukaras, George Kalosakas, Giorgia Fugallo, and Konstantinos Termentzidis,
   APS Physical Review B 110, 075434 (2024), DOI: 10.1103/PhysRevB.110.075434
2. Nanoarchitectonics of fluorescent gold nanoclusters: A platform for image guided photodynamic therapy of hypoxic tumor,
   Resmi A. N., Sivaselvam S., Rekha C. R., Emilia Papasouli, Jibin Kunnumpurathu, C. S. Praveen, Emmanuel N. Koukaras, Michel Rerat, Panaghiotis Karamanis, Ramapurath S. Jayasree,
   Elsevier Applied Materials Today 39, 102273 (2024), DOI: 10.1016/j.apmt.2024.102273
3. Pillared graphene oxide frameworks for the adsorption and separation of polar protic and aprotic liquid solvents: The cases of pure water, methanol, dimethylsulfoxide and dimethylsulfoxide-water mixtures,
   Ioannis Skarmoutsos, Emmanuel N. Koukaras, and Emmanuel Klontzas,
   AIP Journal of Chemical Physics 160, 184701 (2024), DOI: 10.1063/5.0203165
4. On the Optical Properties of Diamino-Pillared Graphene Architectures,
   Emilia Papasouli, Nicolás Otero, Jacques Desmarais, Hassan Denawi, Demetrios Xenides, Emmanuel Klontzas, Emmanuel Ν. Koukaras, and Panaghiotis Karamanis,
   ACS Journal Physical Chemistry C 127, 6959−6973 (2023), DOI: 10.1021/acs.jpcc.3c00553
5. Covalently linked benzothiadiazole-fullerene adducts for organic optoelectronic devices: synthesis and characterization,
   Divambal Appavoo, Komal Bhardwaj, Samarendra P. Singh, Emmanuel N. Koukaras, Rachana Kumar and Bimlesh Lochab,
   RSC Advances 12, 35977 (2022), DOI: 10.1039/d2ra06175a
6. A Computational Study on Phenyldiboronic Acid-Pillared Graphene Oxide Frameworks for Gas Storage and Separation,
   Ioannis Skarmoutsos, Emmanuel N. Koukaras, and Emmanuel Klontzas,
   ACS Applied Nano Materials 5, 7, 9286–9297 (2022), DOI: 10.1021/acsanm.2c01617
7. Properties of medium hydrogenated beryllium nanoparticles,
   Alexandros G. Chronis, Michael M. Sigalas, François Virot, Marc Barrachin, Emmanuel N. Koukaras, Aristides D. Zdetsis,
   Elsevier Journal of Nuclear Materials 566, 153782 (2022), DOI: 10.1016/j.jnucmat.2022.153782
8. CF₄ Capture and Separation of CF₄−SF₆ and CF₄−N₂ Fluid Mixtures Using Selected Carbon Nanoporous Materials and Metal−Organic Frameworks: A Computational Study,
   Ioannis Skarmoutsos, Emmanuel N. Koukaras, and Emmanuel Klontzas,
   ACS Omega 7, 6691–6699 (2022), DOI: 10.1021/acsomega.1c06167 (OPEN ACCESS)
9. Vanillin chitosan miscible hydrogel blends and their prospects for 3D printing biomedical applications,
   Georgia Michailidou, Emmanuel N. Koukaras, Dimitrios N. Bikiaris,
   Elsevier International Journal of Biological Macromolecules 192, 1266–1275 (2021), DOI: 10.1016/j.ijbiomac.2021.10.093
10. The Impact of Ionic Liquid Loading in Three-Dimensional Carbon Nanotube Networks on the Separation of CO₂/CH₄ Fluid Mixtures: Insights from Molecular Simulations,
    Ioannis Skarmoutsos, Emmanuel N. Koukaras, and Emmanuel Klontzas,
    ACS Journal of Physical Chemistry C 125, 24, 13508–13522 (2021), DOI: 10.1021/acs.jpcc.1c00346
11. Impact of prolonged environmental exposure on stress transfer efficiency in Poly(p-phenylene terephthalamide) /epoxy composites,
    George Anagnostopoulos, Emmanuel N. Koukaras, John Parthenios and Costas Galiotis,
    Wiley Polymer Composites 42, 1901–1911 (2020), DOI: 10.1002/pc.25945
12. Dissolution Enhancement and Controlled Release of Paclitaxel Drug via a Hybrid Nanocarrier Based on mPEG-PCL Amphiphilic Copolymer and Fe-BTC Porous Metal-Organic Framework,
    Nikolaos D. Bikiaris, Nina-Maria Ainali, Evi Christodoulou, Margaritis Kostoglou, Thomas Kehagias, Emilia Papasouli, Emmanuel N. Koukaras, Stavroula G. Nanaki,
    MDPI Nanomaterials 10, 2490 (2020), DOI: 10.3390/nano10122490 (OPEN ACCESS)
13. A−DA′D−A Nonfullerene Acceptor Obtained by Fine-Tuning Side Chains on Pyrroles Enables PBDB-T-Based Organic Solar Cells with over 14% Efficiency,
    Chen Yu, Emmanuel N. Koukaras, Yingping Zou, Hemraj Dahiya, Ye Liu, Hui Liu, and Ganesh D. Sharma,
    ACS Applied Energy Materials 3, 11981–11991 (2020), DOI: 10.1021/acsaem.0c02165
14. Doping-Induced Stacking Transition in Trilayer Graphene: Implications for Layer Stacking Manipulation,
    Nikos Delikoukos, Dimitrios Tasis, Antonios Michail, John Parthenios, Emmanuel N. Koukaras, Konstantinos Papagelis,
    ACS Applied Nano Materials 3, 11861–11868 (2020), DOI: 10.1021/acsanm.0c02400
    
15. Indole-based A-DAD-A type non-fullerene acceptor for high-efficiency organic solar cells over 15% with low energy loss,
    Yu Chena, Rui Cao, Hui Liu, M. L. Keshtov, Emmanuel N. Koukaras, Yingping Zou, Ganesh D. Sharma,
    RSC Sustainable Energy & Fuels 4, 6203–6211 (2020), DOI: 10.1039/D0SE01343A
16. Confinement Effects on the Properties of Polar Hydrogen-Bonded Fluids: A Showcase on Methanol Adsorbed in Three-Dimensional Pillared Graphene and Carbon Nanotube Networks,
    Ioannis Skarmoutsos, Emmanuel N. Koukaras, George Froudakis, Guillaume Maurin, Emmanuel Klontzas,
    ACS Journal of Physical Chemistry C 124, 22959–22971 (2020), DOI: 10.1021/acs.jpcc.0c06289
17. Hierarchy of Nanoscale Graphene Wrinkles on Compliant Substrate: Theory and Experiment,
    Charalampos Androulidakis, Emmanuel N. Koukaras, Krishna Sampathkumar, Jaroslava Rahova, Costas Galiotis, and Otakar Frank,
    Elsevier Extreme Mechanics Letters 100948 (2020), DOI: 10.1016/j.eml.2020.100948
18. Porous carbon nanotube networks and pillared graphene materials exhibiting high SF₆ adsorption uptake and separation selectivity of SF₆/N₂ fluid mixtures: A comparative molecular simulation study,
    Ioannis Skarmoutsos, Emmanuel N. Koukaras, Costas Galiotis, George E. Froudakis, Emmanuel Klontzas,
    Elsevier Microporous and Mesoporous Materials 307, 110464 (2020), DOI: 10.1016/j.micromeso.2020.110464
19. Enhancement of photovoltaic efficiency through fine adjustment of indacene-based non-fullerene acceptor by minimal chlorination for polymer solar cells,
    Mukhamed. L. Keshtov, Sergei. A. Kuklin, Chuandong Dou, Emmanuel N. Koukaras, Rahul Singhal, Prateek Malhotra and Ganesh D. Sharma,
    Wiley Nano Select 1, 320 (2020), DOI: 10.1002/nano.202000027 (OPEN ACCESS)
20. New Donor–Acceptor polymers with a wide absorption range for photovoltaic applications,
    M. L. Keshtov, S. A. Kuklin, I. O. Konstantinov, I. E. Ostapov, Zh. Xie, Emmanuel N. Koukaras, Rakesh Suthar and Ganesh D. Sharma,
    Elsevier Solar Energy 205, 211–220 (2020), DOI: 10.1016/j.solener.2020.05.059
21. Effect of poly(vinyl alcohol) on nanoencapsulation of budesonide in chitosan nanoparticles via ionic gelation and its improved bioavailability for inhaled administration,
    Georgia Michailidou, Nina Maria Ainali, Eleftheria Xanthopoulou, Stavroula Nanaki, Margaritis Kostoglou, Emmanuel N. Koukaras, Dimitrios N. Bikiaris,
    MDPI Polymers 12(5), 1101 (2020), DOI: 10.3390/polym12051101 (OPEN ACCESS)
22. Thermomechanical Response of Supported Hexagonal Boron Nitride Sheets of Various Thicknesses,
    Lambros Seremetis, Emmanuel N. Koukaras, Sotiria Alexandri, Antonis Michail, George Kalosakas, John Parthenios, Costas Galiotis, Sotirios Tsirkas, Spyridon Grammatikopoulos, and Konstantinos Papagelis,
    ACS Journal of Physical Chemistry Part C 124, 12134–12143 (2020), DOI: 10.1021/acs.jpcc.0c01029
23. Cardanol and Guaiacol sourced Solution-Processable Green Small Molecules based Organic Solar Cells,
    Barla Rajkumar, Lubna Khanam, Emmanuel N. Koukaras, Ganesh Sharma, Samarendra Singh, Bimlesh Lochab,
    ACS Sustainable Chemistry & Engineering 8, 5891–5902 (2020), DOI: 10.1021/acssuschemeng.9b07600
24. Tunable macroscale structural superlubricity in two-layer graphene via strain engineering,
    Charalampos Androulidakis, Emmanuel N. Koukaras, George Paterakis, George Trakakis & Costas Galiotis,
    NPG Nature Communications 11, 1595 (2020), DOI: 10.1038/s41467-020-15446-y (OPEN ACCESS)
25. Synthesis and Photovoltaic Properties of New Conjugated D–A Polymers Based on the Same Fluoro‐Benzothiadiazole Acceptor Unit and Different Donor Units,
    Mukhaned L Keshtov, Serge. A. Kuklin, Ionv. O. Konstantinov, Alexei R. Khokhlov, Zhiyuan Xie, Chuandong Dou, Emmanuel N. Koukaras, Rakesh Suthar, Ganesh D. Sharma,
    Wiley ChemistrySelect 5, 853 (2020), DOI: 10.1002/slct.201904353
26. Stress-transfer from polymer substrates to monolayer and few-layer graphenes,
    Ch. Androulidakis, D. Sourlantzis, E. N. Koukaras, A. C. Manikas, and C. Galiotis,
    RSC-Nanoscale Advances 1, 4972–4980 (2019), DOI: 10.1039/C9NA00323A
27. Absorption spectrum of magnesium and aluminum hydride nanoparticles,
    Alexandros G. Chronis, Michael M. Sigalas, Emmanuel N. Koukaras
    Elsevier Materials Chemistry and Physics 228, 244–253 (2019), DOI: 10.1016/j.matchemphys.2019.02.081
28. Sculpturing Graphene Wrinkle Patterns into Compliant Substrates,
    Krishna Sampathkumar, Charalampos Androulidakis, Emmanuel N. Koukaras, Jaroslava Rahova, Karolina Drogowska, Martin Kalbac, Aliaksei Vetushka, Antonin Fejfar, Costas Galiotis and Otakar Frank
    Elsevier Carbon 146, 772–778 (2019), DOI: 10.1016/j.carbon.2019.02.041
29. Ab initio study of medium sized boron doped silicon clusters Si_nB_m, n=11–13, m=1–3,
    E. N. Koukaras,
    RSC Physical Chemistry Chemical Physics (PCCP) 20, 18556 (2018), DOI: 10.1039/c8cp02771d
30. Structural, electronic and mechanical properties of molecularly pillared, 3D nanoporous graphene materials,
    E. Klontzas, G. E. Froudakis, I. Skarmoutsos, K. Galiotis, E. N. Koukaras,
    In proceedings of 12PESXM - 12th Panhellenic Conference on Chemical Engineering, Athens, 29-31 May 2019,
31. Computational modelling of nanoporous materials for sustainable energy and environmental applications,
    I. Skarmoutsos, E. Klontzas, E. Koukaras, G. Maurin,
    In proceedings of 12PESXM - 12th Panhellenic Conference on Chemical Engineering, Athens, 29-31 May 2019,
32. Strained hexagonal boron nitride: phonon shift and Grüneisen parameter,
    Ch. Androulidakis, E. N. Koukaras, M. Poss, K. Papagelis, C. Galiotis, S. Tawfick,
    APS Physical Review B Rapid Communication 97, 241414(R) (2018), DOI: 10.1103/PhysRevB.97.241414
33. Non-Eulerian behavior of graphitic materials under compression,
    Ch. Androulidakis, E. N. Koukaras, M. Hadjinicolaou, C. Galiotis,
    Elsevier Carbon 138, 227–233 (2018), DOI: 10.1016/j.carbon.2018.06.011 (OPEN ACCESS)
34. BODIPY-diketopyrrolopyrrole-porphyrin conjugate Small Molecules for Use in Bulk Heterojunction Solar Cells,
    Leo Bucher, Nicolas Desbois, Emmanuel N. Koukaras, Charles H. Devillers, Subhayan Biswas, Ganesh D. Sharma and Claude P. Gros,
    RSC Journal of Materials Chemistry A 6, 8449–8461 (2018), DOI: 10.1039/C8TA01291A
35. Synthesis and photovoltaic properties of new D-A copolymers based on 5,6-bis(2-ethylhexyl)naphtha[2,1-b:3,4-b’]dithiophene-2,9-diyl] donor and fluorine substituted 6,7-bis(9,9-didodecyl-9H-fluoren-2-yl)[1,2,5]thiadiazolo[3,4-g]quinoxaline acceptor units,
    M. L. Keshtov, I. O. Konstantinov, S. A.Kuklin, A. R. Khokhlov, N. V. Nekrasova, Zhi-yuan Xie, E. N. Koukaras and Ganesh D. Sharma,
    Wiley Journal of Polymer Science, Part A: Polymer Chemistry 56, 1297–1307 (2018), DOI: 10.1002/pola.29011
36. Wrinkling formation in simply-supported graphenes under tension and compression loadings,
    Charalampos Androulidakis, Emmanuel N. Koukaras, Maria Giovanna Pastore Carbone, Maria Hadjinicolaou and Costas Galiotis,
    RSC Nanoscale 9, 18180–18188 (2017), DOI: 10.1039/C7NR06463B
37. Dithienosilole-phenylquinoxaline-Based copolymers with D–A–D–A and D–A Structures for Polymer Solar cells,
    M. L. Keshtov, A.R. Khokhlov, S. A. Kuklin, A. Yu. Nikolaev, E. N. Koukaras, and Ganesh. D. Sharma,
    Wiley Journal of Polymer Science Part A: Polymer Chemistry 56, 376–386 (2017), DOI: 10.1002/pola.28904
38. Wrinkled Few-Layer Graphene as Highly Efficient Load Bearer,
    Charalampos Androulidakis, Emmanuel N. Koukaras, Jaroslava Rahova, Krishna Sampathkumar, John Parthenios, Konstantinos Papagelis, Otakar Frank, and Costas Galiotis,
    ACS Applied Materials & Interfaces 9, 26593–26601 (2017), DOI: 10.1021/acsami.7b07547
39. Polymer Solar Cells Based Low Bandgap A1–D–A2–D Terpolymer Based on Fluorinated Thiadiazoloquinoxaline and Benzothiadiazole Acceptors with Energy Loss Less Than 0.5 eV,
    M. L. Keshtov, D.Y. Godovskiy, S.A. Kuklin, A.R. Khokhlov, S.A. Osipov, N. A. Radychev, I.O.Konstantinov, F.C. Chen, E. N. Koukaras, and Ganesh D. Sharma,
    Elsevier Organic Electronics 46, 192–202 (2017), DOI: 10.1016/j.orgel.2017.04.015
40. Computational study of the excitation energies of CdSe nanoparticles with defects,
    Fotios I. Michos, Michail M. Sigalas, and Emmanuel N. Koukaras,
    IEEE Journal of Selected Topics in Quantum Electronics 23, 4800305 (2017), DOI: 10.1109/JSTQE.2017.2665643
41. New D–A1–D–A2 type regular terpolymers containing benzothiadiazole and benzotrithiophene acceptor units for photovoltaic application,
    Mukhamed L. Keshtova, Alexei R. Khokhlov, Serge A. Kuklin, Fang-Chung Chen, Emmanuel N. Koukaras and Ganesh D. Sharma,
    ACS Applied Materials & Interfaces 8, 32998–33009 (2016), DOI: 10.1021/acsami.6b08802
42. Synthesis and photophysical properties of semiconductor molecules D1–A–D2–A–D1-type structure based on derivatives of quinoxaline and dithienosilole for organics solar cells,
    M. L. Keshtova, D. Yu. Godovsky, S. A. Kuklin, A. Nicolaev, J. Lee, J. Kim, B. Lim, H, K. Lee, E. N. Koukaras, Ganesh D. Sharma,
    Elsevier Organic Electronics 39, 361–370 (2016), DOI: 10.1016/j.orgel.2016.10.010
43. Systematic spatial and stoichiometric screening towards understanding the surface of ultrasmall oxygenated silicon nanocrystal,
    Shanawer Niaz, Aristides D. Zdetsis, Emmanuel N. Koukaras, Oğuz Gülseren, Imran Sadiq,
    Applied Surface Science 387, 771–778 (2016), DOI: 10.1016/j.apsusc.2016.06.197
44. Design of diketopyrrolopyrrole chromophores applicable as sensitizers in dye-sensitized photovoltaic windows for green houses,
    Naresh Duvva, Dimitris Raptis, Challuri Vijay Kumar, Emmanuel N. Koukaras, Lingamallu Giribabu, Panagiotis Lianos,
    Elsevier Dyes and Pigments 134, 472–479 (2016), DOI: 10.1016/j.dyepig.2016.07.046
45. Synthesis and photophysical properties of regioregular low bandgap copolymers with controlled 5-fluorobenzotriazole orientation for photovoltaic application,
    M. L. Keshtov, A. R. Khokhlov, S. A. Kuklin, I. E. Ostapov, A. Yu. Nikolaev, I. O. Konstantinov, Abhishek Sharma, E. N. Koukaras and Ganesh D. Sharma,
    RSC Polymer Chemistry 7, 5849–5861 (2016), DOI: 10.1039/C6PY01173J
46. New ultra low bandgap thiadiazolequinoxaline-based D–A copolymers for photovoltaic applications,
    M. L. Keshtov, S. A. Kuklin, I. O. Konstantinov, I. E. Ostapov, M. A. Topchiy, A. R. Khokhlov, E. N. Koukaras, G. D. Sharma,
    Elsevier Organic Electronics 37, 411–420 (2016), DOI: 10.1016/j.orgel.2016.07.016
47. Synthesis of new D–A1–D–A2 type low bandgap terpolymers based on different thiadiazoloquinoxaline acceptor units for efficient polymer solar cells,
    M. L. Keshtov, S. A. Kuklin, N. A. Radychev, I. E. Ostapov, A. Y. Nikolaev, I. O. Konstantinov, M. M. Krayushkin, E. N. Koukaras, A. Sharma, G. D. Sharma,
    RSC Advances 6, 71232–71244 (2016), DOI: 10.1039/c6ra14537j
48. Design, synthesis and photophysical properties of D1–A–D2–A–D1-type small molecules based on fluorobenzotriazole acceptor and dithienosilole core donor for solution processed organic solar cells,
    M. L. Keshtov, D. Yu Godovsky, S. A. Kuklin, J. Lee, J. Kim, B. Lim, H. K. Lee, S. Biswas, E. N. Koukaras, G. D. Sharma,
    Elsevier Dyes and Pigments 132, 387–397 (2016), DOI: 10.1016/j.dyepig.2016.05.022
49. Synthesis of alternating D–A1–D–A2 terpolymers comprising two electron-deficient moieties, quinoxaline and benzothiadiazole units for photovoltaic applications,
    M. L. Keshtov, A. R. Khokhlov, S. A. Kuklin, F. C. Chen, A. Y. Nikolaev, E. N. Koukaras, and G. D. Sharma,
    RSC Polymer Chemistry 7, 4025–4035 (2016), DOI: 10.1039/c6py00652c
50. Long-lived discrete breathers in free-standing graphene,
    Alberto Fraile, Emmanuel N. Koukaras, Konstantinos Papagelis, Nikos Lazarides, G.P. Tsironis,
    Elsevier Chaos, Solitons and Fractals 87, 262–267 (2016), DOI: 10.1016/j.chaos.2016.04.015
51. Compression behavior of simply-supported and fully embedded monolayer graphene: theory and experiment,
    Emmanuel N. Koukaras, Charis Androulidakis, Konstantinos Papagelis, George Anagnostopoulos, and Costas Galiotis,
    Elsevier Extreme Mechanics Letters 8, 191–200 (2016), DOI: 10.1016/j.eml.2016.03.016
52. Fully Hydrogenated Beryllium Nanoclusters,
    Emmanuel N. Koukaras, Aris P. Sgouros, and Michael M. Sigalas,
    ACS Journal of the American Chemical Society (JACS) 138, 3218–3227 (2016), DOI: 10.1021/jacs.6b00135
53. New low band gap near-IR conjugated D-A copolymers for BHJ polymers solar cell applications,
    Mukhamed Lostambievich Keshtov, S. A. Kuklin, Nikolay Radychev, A. Y. Nikolaev, I. E. Ostapov, M. M. Krayushkin, I. O. Konstantinov, Emmanuel N. Koukaras, Abhishek Sharma, and Ganesh D. Sharma,
    RSC Physical Chemistry Chemical Physics (PCCP) 18, 8389–8400 (2016), DOI: 10.1039/c5cp07705b
54. Design and synthesis of new ultra-low band gap thiadiazoloquinoxaline-based polymers for nearinfrared organic photovoltaic application,
    M. L. Keshtov, S. A. Kuklin, N. A. Radychev, A. Yu. Nikolaev, E. N. Koukaras, Abhishek Sharma and G. D. Sharma,
    RSC Advances 6, 14893 (2016), DOI: 10.1039/c5ra24364e
55. Graphene flakes under controlled biaxial deformation,
    Charalampos Androulidakis, Emmanuel N. Koukaras, John Parthenios, George Kalosakas, Konstantinos Papagelis, and Costas Galiotis,
    NPG Scientific Reports 5, 18219 (2015), DOI: 10.1038/srep18219 (OPEN ACCESS)
56. Donor–acceptor–acceptor–donor small molecules for solution processed bulk heterojunction solar cells,
    P. Gautam, R. Misra, E.N. Koukaras, Abhishek Sharma, G.D. Sharma,
    Elsevier Organic Electronics 25, 72 (2015), DOI: 10.1016/j.orgel.2015.09.006
57. Chitosan derivatives as effective nanocarriers for ocular release of timolol drug,
    Panoraia I. Siafaka, Alexandra Titopoulou, Emmanuel N. Koukaras, Margaritis Kostoglou, Efthimios Koutris, Evangelos Karavas, Dimitrios N. Bikiaris,
    Elsevier International Journal of Pharmaceutics 495, 249 (2015), DOI: 10.1016/j.ijpharm.2015.08.100
58. Graphene as a hexagonal 2-lattice: evaluation of the in-plane material constants for the linear theory. A multiscale approach,
    D. Sfyris, E.N. Koukaras, N. Pugno, C. Galiotis,
    AIP Journal of Applied Physics 118, 075301 (2015), DOI: 10.1063/1.4928464
59. New Alternating D–A₁–D–A₂ Copolymer Containing Two Electron-Deficient Moieties Based on Benzothiadiazole and 9-(2-Octyldodecyl)-8H-pyrrolo[3,4-b]bisthieno[2,3-f:3',2'-h] quinoxaline-8,10(9H)-dione for Efficient Polymer Solar Cells,
    M. L. Keshtov, S. A. Kuklin, D. Y. Godovsky, A. R. Khokhlov, R. Kurchania, F. C. Chen, Emmanuel N. Koukaras, G. D. Sharma,
    Wiley Journal of Polymer Science Part A: Polymer Chemistry 54, 155–168 (2015), DOI: 10.1002/pola.27786
60. Phonon properties of graphene derived from molecular dynamics simulations,
    Emmanuel N. Koukaras, George Kalosakas, Costas Galiotis, and Konstantinos Papagelis,
    NPG Scientific Reports 5, 12923 (2015), DOI: 10.1038/srep12923 (OPEN ACCESS)
61. Efficient solution processed D₁–A–D₂–A–D₁ small molecules bulk heterojunction solar cells based on alkoxy triphenylamine and benzo[1,2-b:4,5-b']thiophene units,
    Challuri Vijay Kumar, Lydia Cabau, Emmanuel N. Koukaras, Ganesh D. Sharma, Emilio Palomares,
    Elsevier Organic Electronics 26, 36–47 (2015), DOI: 10.1016/j.orgel.2015.07.014
62. A–π–D–π–A based porphyrin for solution processed small molecule bulk heterojunction solar cells,
    Challuri Vijay Kumar, Lydia Cabau, Emmanuel N. Koukaras, Abhishek Sharma, Ganesh D. Sharma and Emilio Palomares,
    RSC Journal of Materials Chemistry A 3, 16287 (2015), DOI: 10.1039/c5ta03463a
63. Suspended monolayer graphene under true uniaxial deformation,
    Ioannis Polyzos, Massimiliano Bianchi, Laura Rizzi, Emmanuel N. Koukaras, John Parthenios, Konstantinos Papagelis, Roman Sordan and Costas Galiotis,
    RSC Nanoscale 7, 13033 (2015), DOI: 10.1039/c5nr03072b
64. Study of an indoline–phenothiazine based organic dye for Dye-Sensitized Solar Cells. Theoretical calculations and experimental data,
    Challuri Vijay Kumar, Dimitrios Raptis, Emmanuel N. Koukaras, Lamprini Sygellou, Panagiotis Lianos,
    Elsevier Organic Electronics 25, 66–73 (2015), DOI: 10.1016/j.orgel.2015.06.009
65. Graphene Mechanics: Current Status and Perspectives,
    Costas Galiotis, Otakar Frank, Emmanuel N. Koukaras, Dimitris Sfyris,
    Annual Review of Chemical and Biomolecular Engineering 6, 121–140 (2015), DOI: 10.1146/annurev-chembioeng-061114-123216
66. Characterization of metal-free D–(π–A)₂ organic dye and its application as cosensitizer along with N719 dye for efficient dye-sensitized solar cells,
    M. Singh, R. Kurchania, A. Pockett, R. J. Ball, E. N. Koukaras, P. J. Cameron and G. D. Sharma,
    Indian Journal of Physics 89, 1041-1050 (2015), DOI: 10.1007/s12648-015-0681-0
67. Efficient bulk heterojunction solar cells based on solution processed small molecules based on same benzo[1,2-b:4, 5-b']thiophene unit as core donor and different terminal units,
    Vijay Kumar, Lydia Cabau, Emmanuel N. Koukaras, S. A. Siddiqui, Ganesh D. Sharma and Emilio Palomares,
    RSC Nanoscale 7, 7692–7703 (2015), DOI: 10.1039/C5NR01037C
68. Stress transfer mechanisms at the sub-micron level for graphene/ polymer systems,
    George Anagnostopoulos, Charalampos Androulidakis, Emmanuel N. Koukaras, Georgia Tsoukleri, Ioannis Polyzos, John Parthenios, Konstantinos Papagelis, and Costas Galiotis,
    ACS Applied Materials & Interfaces 7, 4216–4223 (2015), DOI: 10.1021/am508482n (OPEN ACCESS)
69. Solution processed organic solar cells based on A–π–D–π–A Small Molecule with benzo[1,2-b:4,5-b']dithiophene donor unit and ethylrhodanine acceptor unit having 6% light to energy conversion efficiency,
    Challuri Vijay Kumar, Lydia Cabau, E. N. Koukaras, Aurelien Viterisi, G. D. Sharma and Emilio Palomares,
    RSC Journal of Materials Chemistry A 3, 4892–4902 (2015), DOI: 10.1039/C4TA05807K
70. Alternative use of cross-linked polyallylamine (known as Sevelamer pharmaceutical compound) as biosorbent,
    George Z. Kyzas, Panoraia I. Siafaka, Dimitrios N. Bikiaris, Emmanuel N. Koukaras, George E. Froudakis,
    Journal of Colloid and Interface Science 442, 49–59 (2015), DOI: 10.1016/j.jcis.2014.11.036
71. Synthesis, Optical and Electrochemical Properties of A–π–D–π–A Porphyrin and its Application as Electron Donor in Efficient Solution Processed Bulk Heterojunction Solar Cells,
    Challuri Vijay Kumar, Lydia Cabau, E. N. Koukaras, Emilio J. Palomares and G D. Sharma,
    RSC Nanoscale 7, 179–189 (2015), DOI: 10.1039/C4NR05565A
72. Donor–π–acceptor, triazine-linked porphyrin dyads as sensitizers for dye-sensitized solar cells,
    Ganesh D. Sharma, Galateia E. Zervaki, Kalliopi Ladomenou, Emmanuel N. Koukaras, Panagiotis P. Angaridis, and Athanassios G. Coutsolelos,
    Journal of Porphyrins and Phthalocyanines 19, 175–191 (2015), DOI: 10.1142/S108842461450117X
73. Synthesis, optical and electrochemical properties new donor–acceptor (D–A) copolymers based on benzo[1,2-b:3,4-b':6,5-b"] trithiophene donor and different acceptor units: Application as donor for photovoltaic devices,
    M.L. Keshtov, Y. Geng, S.A. Kuklin, A. R. Khokhlov, E. N. Koukaras, G. D. Sharma,
    Elsevier Organic Electronics 17, 167–177 (2014), DOI: 10.1016/j.orgel.2014.11.011
74. Synthesis and Photovoltaic Properties of New Donor-Acceptor (D-A) Copolymers Based on Benzo[1,2-b:3,4-b':6,5-b'']trithiophene donor and different acceptor units (P1 and P2),
    G. D. Sharma, Mukhamed Lostambievich Keshtov, Y. Deng, Zhiyuan Xie, Yanhou Geng, E. N. Koukaras, A. R. Khokhlov, S. A. Kuklin and V. S. Kochurov,
    RSC Advances 4, 53531–53542 (2014), DOI: 10.1039/C4RA05680A
75. Ab initio theoretical investigation of beryllium and beryllium hydride nanoparticles and nanocrystals with implications for the corresponding infinite systems,
    Aristides D. Zdetsis, Michael M. Sigalas, Emmanuel N. Koukaras,
    RSC Physical Chemistry Chemical Physics (PCCP) 16, 14172–14182 (2014), DOI: 10.1039/C4CP01587H
76. Failure Processes in Embedded Monolayer Graphene under Axial Compression,
    Charalampos Androulidakis, Emmanuel N. Koukaras, Otakar Frank, Georgia Tsoukleri, Dimitris Sfyris, John Parthenios, Nicola Pugno, Konstantinos Papagelis, Kostya S. Novoselov and Costas Galiotis,
    NPG Scientific Reports 4, 5271 (2014), DOI: 10.1038/srep05271 (OPEN ACCESS)
77. Compression failure of graphene sheets in polymer nanocomposites,
    Charalampos Androulidakis, Emmanuel N. Koukaras, Otakar Frank, Georgia Tsoukleri, Dimitris Sfyris, John Parthenios, Nicola Pugno, Konstantinos Papagelis, Kostya S. Novoselov, and Costas Galiotis,
    ECCM16 – 16th European Conference on Composite Materials, Seville, Spain, 22–26 June (2014)
78. Towards Efficient Drug Delivery Trough Suitably Prepared Metal–Organic Frameworks: A First Principle Study,
    Emmanuel N. Koukaras, Tamsyn Montagnon, Pantelis Trikalitis, Dimitrios Bikiaris, Aristides D. Zdetsis, George E. Froudakis,
    ACS Journal of Physical Chemistry C 118, 8885–8890 (2014), DOI: 10.1021/jp410282m
79. Size Dependence of the Structural, Electronic, and Optical Properties of (CdSe)n, n=6–60, Nanocrystals,
    Michael M. Sigalas, Emmanuel N. Koukaras and Aristides D. Zdetsis,
    RSC Advances 4, 14613–14623 (2014), DOI: 10.1039/C4RA00966E
80. Properties and energetics for design and characterization of chitosan nanoparticles used for drug encapsulation,
    Emmanuel N. Koukaras, Sofia A. Papadimitriou, Dimitrios N. Bikiaris, George E. Froudakis,
    RSC Advances 4, 12653–12661 (2014), DOI: 10.1039/C3RA47572G
81. Dye-sensitized solar cells based on triazine-linked porphyrin dyads containing one or two carboxylic acid anchoring groups,
    Galateia E. Zervaki, Panagiotis A. Angaridis, Emmanuel N. Koukaras, Ganesh D. Sharma and Athanassios G. Coutsolelos,
    RSC Inorganic Chemistry Frontiers 1, 256 (2014), DOI: 10.1039/C3QI00095H
82. New conjugated alternated benzodithiophene-containing copolymers with different acceptor units: synthesis and photovoltaic application,
    G. D. Sharma, V. S. Kochurov, D. V. Marochkin, A. R. Khokhlov and E. N. Koukaras,
    RSC Journal of Materials Chemistry A 2, 155–171 (2013), DOI: 10.1039/C3TA12967E
83. Synthesis and characterization of two carbazole-based alternating copolymers with 4-nitrophenylcyanovinylene pendant groups and their use as electron donors for bulk heterojunction solar cells,
    G. D. Sharma, Manjeet Singh, Rajnish Kurchania, E. N. Koukaras and J. A. Mikroyannidis,
    RSC Advances 3,18821–18834 (2013), DOI: 10.1039/c3ra42299b
84. Size dependence of the optical gap of “small” silicon quantum dots: Ab Initio and empirical correlation schemes,
    Shanawer Niaz, Emmanuel N. Koukaras, Nikolaos P. Katsougrakis, Theodoros G. Kourelis, Dimitrios K. Kougias and Aristides D. Zdetsis,
    Microelectronic Engineering 112, 231–234 (2013), DOI: 10.1016/j.mee.2013.07.005
85. Synthesis and characterization of low band gap quinoxaline based D−A copolymer and its application as donor for bulk heterojunction polymer solar cells,
    M. L. Keshtov, D. V. Marochkin, V. S. Kochurov, A. R. Khokhlov, E. N. Koukaras and G. D. Sharma,
    RSC Polymer Chemistry 4, 4033–4044 (2013), DOI: 10.1039/C3PY00391D
86. Theoretical study of oxygen contaminated silicon quantum dots: A case study for Si₂₉H_29–xO_29–y,
    Aristides D. Zdetsis, Shanawer Niaz, and Emmanuel N. Koukaras,
    Microelectronic Engineering 112, 227–230 (2013), DOI: 10.1016/j.mee.2013.05.008
87. Ab initio study of Magnesium and Magnesium hydride nanoclusters and nanocrystals: Examining optimal structures and compositions for efficient hydrogen storage,
    Emmanuel N. Koukaras, Aristides D. Zdetsis, Michael M. Sigalas,
    ACS Journal of the American Chemical Society (JACS) 134, 15914–15922 (2012), DOI: 10.1021/ja306344b
88. Insight on the Formation of Chitosan Nanoparticles through Ionotropic Gelation with Tripolyphosphate,
    Emmanuel N. Koukaras, Sofia A. Papadimitriou, Dimitrios N. Bikiaris, and George E. Froudakis,
    ACS Molecular Pharmaceutics 9, 2856–2862 (2012), DOI: 10.1021/mp300162j
89. Phononic bandgaps in graphene-based materials,
    Michael M. Sigalas and Emmanuel N. Koukaras,
    AIP Applied Physics Letters 100, 203109 (2012) DOI: 10.1063/1.4717746
90. Structural and Static Electric Response Properties of Highly Symmetric Lithiated Silicon Cages: Theoretical Predictions,
    Emmanuel N. Koukaras, Aristides D. Zdetsis, Panaghiotis Karamanis, Claude Pouchan, Aggelos Avramopoulos and Manthos Papadopoulos,
    ACS Journal of Computational Chemistry 33, 1068–1079 (2012). Selected for the Issue 10 (15 April 2012) Cover Article. DOI: 10.1002/jcc.22938
91. Theoretical study of Si₂₀Li₂₀ cage cluster,
    Aristides D. Zdetsis and Emmanuel N. Koukaras,
    AIP Conference Proceedings 1504, 683–686 (2012), DOI: 10.1063/1.4771787
92. Ab initio study of the Silicon–Bismuth interface: Bismuth nanolines and Bismuth-covered Silicon nanoparticles,
    Aristides D. Zdetsis, Emmanuel N. Koukaras and Dimitrios A. Zdetsis,
    Microelectronic Engineering 90, 99–103 (2011), DOI: 10.1016/j.mee.2011.05.031
93. Theoretical study of the elasticity of ultra-thin finite silicon nanowires. I. Semiempirical model considerations,
    Emmanuel N. Koukaras, Shanawer Niaz, Dimitrios A. Zdetsis and Aristides D. Zdetsis,
    Microelectronic Engineering 90, 88–91 (2011), DOI: 10.1016/j.mee.2011.04.042
94. Theoretical Study of Amino Acid Interaction with Metal−Organic Frameworks,
    E. N. Koukaras, A. D. Zdetsis and G. E. Froudakis,
    ACS Journal of Physical Chemistry Letters 2, 272 (2011), DOI: 10.1021/jz101602p
95. Organometallic Multidecker silicon–carbon sandwiches,
    E. N. Koukaras and A. D. Zdetsis.
    In proceedings of XXVI Panhellenic Conference on Solid State Physics and Material Science, Ioannina, Greece (2010), pg. 301
96. Ab initio investigation of the interaction of glycine and other amino acids with Metal–Organic Frameworks (MOFs),
    Emmanuel N. Koukaras, Aristides D. Zdetsis, and George E. Froudakis.
    In proceedings of XXVI Panhellenic Conference on Solid State Physics and Material Science, Ioannina, Greece (2010), pg. 299
97. Exploring the possibility of drug delivery for cancer therapy through carbon–boron and carbon–silicon nanorods,
    E. N. Koukaras, N. Katsougrakis, T. Kourelis, and A. D. Zdetsis.
    In proceedings of XXVI Panhellenic Conference on Solid State Physics and Material Science, Ioannina, Greece (2010), pg. 225
98. Multidecker Sandwiches of Silicon–Carbon Clusters,
    E. N. Koukaras and A. D. Zdetsis,
    Organometallics 28 (15), 4308–4315 (2009), DOI: 10.1021/om9003253
99. A systematic way for obtaining the structural and electronic properties of Silicon–Carbon clusters of the form Si_nC₂, n=1–5,
    E. N. Koukaras, M. Mühlhäuser and A. D. Zdetsis,
    AIP Conference Proceedings 1148, 384 (2009), DOI: 10.1063/1.3225323
100. Multidecker stacking and cluster fusion of silicon–carbon clusters,
     E. N. Koukaras and A. D. Zdetsis,
     AIP Conference Proceedings 1148, 368 (2009), DOI: 10.1063/1.3225318
101. Elastic properties of ultra-thin hydrogenated silicon nanowires based on all electron mixed ab initio and semiempirical calculations,
     E. N. Koukaras, C. S. Garoufalis and A. D. Zdetsis,
     AIP Conference Proceedings 1148, 376 (2009), DOI: 10.1063/1.3225320
102. A parallel study of Ni@Si₁₂ and Cu@Si₁₂ nanoclusters,
     A. D. Zdetsis, E. N. Koukaras and C. S. Garoufalis,
     Journal of Mathematical Chemistry 46, 971 (2009), DOI: 10.1007/s10910-009-9549-x
103. Mixed silicon-germanium nanocrystals: A detailed study of Si_xGe_47-x:H,
     A. D. Zdetsis, C. S. Garoufalis and E. N. Koukaras,
     Journal of Mathematical Chemistry 46, 942 (2009), DOI: 10.1007/s10910-009-9555-z
104. Novel effects in finite-length silicon nanowires,
     A. D. Zdetsis, E. N. Koukaras and C. S. Garoufalis,
     Phys. Stat. Sol. (a) 205, 2625, (2008), DOI: 10.1002/pssa.200780159
105. Structural properties and magic structures in hydrogenated finite and infinite silicon nanowires,
     A. D. Zdetsis, E. N. Koukaras and C. S. Garoufalis,
     AIP Applied Physics Letters 91, 203112, (2007), DOI: 10.1063/1.2813019
106. High-stability Finite-Length Silicon Nanowires: A Real Space Theoretical Study,
     E. N. Koukaras, A. D. Zdetsis and C. S. Garoufalis,
     AIP Conference Proceedings 963, 375 (2007), DOI: 10.1063/1.2836089
107. Electronic and Structural Properties of M@Si₁₂ and M@Si₁₂H₁₂ Clusters, M = Ni, Zn,
     E. N. Koukaras and A. D. Zdetsis,
     AIP Conference Proceedings 963, 395 (2007), DOI: 10.1063/1.2836094
108. Ab initio study of electronic and structural properties of the Ni@Si₁₀ cluster,
     E. N. Koukaras, C. S. Garoufalis and A. D. Zdetsis,
     Lecture Series on Computer and Computational Sciences 7B, 1174, Brill Academic Publishers, eds. T. Simos and G. Maroulis (2006)
109. Ab initio study of optical and electronic properties of silicon and germanium Nanowires,
     E. N. Koukaras, C. S. Garoufalis and A. D. Zdetsis,
     Lecture Series on Computer and Computational Sciences 7B, 1182, Brill Academic Publishers, eds. T. Simos and G. Maroulis (2006)
110. A comparative DFT and MPn study of isoelectronic [Co@Si₁₂]^–1, [Ni@Si₁₂] and [Cu@Si₁₂]⁺¹ clusters,
     A. D. Zdetsis, E. N. Koukaras and C. S. Garoufalis,
     Lecture Series on Computer and Computational Sciences 7B, 1178, Brill Academic Publishers, eds. T. Simos and G. Maroulis (2006)
111. Structure and properties of the Ni@Si₁₂ cluster from all-electron ab initio calculations,
     E. N. Koukaras, C. S. Garoufalis and A. D. Zdetsis,
     APS Physical Review B 73, 235417 (2006), DOI: 10.1103/PhysRevB.73.235417
112. Structural and electronic properties of the Ni@Si₁₂ nanocluster,
     E. N. Koukaras, C. S. Garoufalis and A. D. Zdetsis,
     Lecture Series on Computer and Computational Sciences, 4 1492 (2005).
113. Optical and electronic properties of mixed SiGe:H nanocrystals,
     A. D. Zdetsis , C. S. Garoufalis and E. N. Koukaras,
     Lecture Series on Computer and Computational Sciences, 4 1488 (2005).
114. Variation and adjustment of the optical gap of small Si nanocrystals by partial substitution of Si with Ge,
     A. D. Zdetsis, C. S. Garoufalis, M. S. Skaperda and E. N. Koukaras,
     IOP Journal of Physics: Conference Series 10, 101 (2005), DOI: 10.1088/1742-6596/10/1/025
115. Theoretical calculations of the optical gap for germanium and silicon-germanium quantum dots.
     M. Skaperda, C. S. Garoufalis, E. Koukaras and A. D. Zdetsis.
     In proceedings of XX Hellenic Solid State Physics Conference, Ioannina, Greece (2004).

Presentations

• 2021 – Aspects of intramolecular charge transfer by electronic excitations via TD-DFT, Talk at the 2^nd Workshop on Computational Materials Science (CMS), 18 December 2021, organized by the Hellenic Society for the Science and Technology of Condensed Matter under the auspices of the Materials Science Department of the University of Patras, Greece.
• 2021 – Getting excited with time-dependent density functional theory: Introduction and applications (hands on tutorial), Talk at the 1^st Summer School of nanoQIQO (Nanotechnology, Quantum Information and Quantum Optics), 12 – 16 July 2021, organized by the Materials Science Department of the University of Patras, Greece.
• 2016 – Examining the response of graphene and other 2D crystals under mechanical loads, (INVITED) Talk at the International Conference of the Condensed Matter Division of the European Physical Society (EPS) (CMD26), 4 – 9 September 2016, Groningen, The Netherlands.
• 2013 – Density Functional Theory, The Route to Chemical Accuracy, Theoretical and Computational Nanophysics and Chemistry Workshop of the Nanomaterials Theoretical Design Intra-University Network (Nanotheo 2013), 21 May 2013, University of Patras, Patras, Greece.
• 2010 – All Electron Ab Initio Calculations for the Interaction of Glycine and Tyrosine with Metal–Organic–Frameworks (MOFs), International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2010), 3 – 8 October 2010, Psalidi, Kos, Greece, Greece.
• 2008 – Multidecker Stacking and Cluster Fusion of Silicon–Carbon Clusters, International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2008), 25 – 30 September 2008, Hersonissos, Crete, Greece.
• 2007 – High-stability finite-length silicon nanowires: A real space theoretical study, Third International Conference Micro & Nano (Micro & Nano 2007), 18 – 21 November 2007, NCSR Demokritos, Athens, Greece.
• 2006 – Ab initio study of optical and electronic properties of silicon Nanowires, International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2006), 27 October – 1 November 2006, Chania, Crete, Greece.
• 2005 – Structural and Electronic Properties of the Ni@Si₁₂ nanocluster, International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2005), 21 – 26 October 2005, Loutraki, Korinthos, Greece.

International Professional Services

Reviewer of proposals submitted to the American Chemical Society Petroleum Research Fund.
Reviewer of the Journal of the American Chemical Society.
Reviewer of the International Journal of Hydrogen Energy.
Reviewer of the journal Physical Chemistry Chemical Physics (RSC PCCP).
Reviewer of the journal Materials Science in Semiconductor Processing.
Reviewer of the journal Advanced Composites Letters.
Reviewer of the journal RSC Advances.
Reviewer of the journal Materials Today.
Reviewer of the journal NPG Scientific Reports.
Reviewer of the journal Graphene Technology.

Scientific Committees

Member, Local Organizing Committee
Workshop on Graphene: Second Graphene Summer School, FORTH Graphene Center, Patras, Greece, 14−18 July, 2014.

Member, Local Organizing Committee
Industrial Technologies 2014 Conference, Athens International Conference Centre Megaron, Greece, April 9−11, 2014.
Industrial Technologies 2014 is a Greek Presidency 2014 event under the auspices of the General Secretariat of Research & Technology (GSRT).

Member, Scientific Program Committee
First Workshop on Theoretical and Computational Nanophysics and Chemistry, Patras, Greece, May 31, 2013.

Awards

2018 Principal Investigator. Awarded Grant from the Hellenic Foundation for Research and Innovation, H.F.R.I. (EL.ID.E.K.) and the General Secretariat for Research and Technology (GSRT), under grant agreement No 1536. Acronym: GRAFEL. Title: Designing pillared graphene nanomaterials with tuneable electronic properties and enhanced flexibility for electronic devices. Total Budget: EUR 449 990.11
2008 Young Scientist Excellence Award of ICCMSE (International Conference in Computational Methods in Science and Engineering) 2008
2003–2005 Postgraduate grant from the Research Committee of the University of Patras, "K. Karatheodori"

Academics

• Movement of charged particles in a magnetic dipole field. Part of a graduate course in Mechanics at the Physics Department of the Univeristy of Patras [] (Greek, 1027kB).
• Interfacing Mathematica with external programs. Part of a graduate course in Symbolic Programming at the Department of the Univeristy of Patras [] (Greek, 185kB) [] (complete package along with a mathematica notebook, 274kB).
• Monte Carlo Methods and the Ising Model. Part of a graduate course in Simulation of Physical Systems at the Department of the Univeristy of Patras [] (Greek, 904kB) [] (complete package along with executables and source code - Win32, 1065kB).
• Quantum Zeno Effect. A small essay, part of a graduate course in Quantum Mechanics at the Department of the Univeristy of Patras [] (Greek, 419kB)

Contact Information

Assist. Prof. Emmanuel N. Koukaras
Applied Quantum Chemistry
Principle Investigator GRAFEL, HFRI/GSRI
Laboratory of Quantum and Computational Chemistry
School of Chemistry
Aristotle University of Thessaloniki
e-mail: This email address is being protected from spambots. You need JavaScript enabled to view it.
Tel: (+30) 2310 997708
www: http://grafel.chem.auth.gr
----------------------------------------------------------------
GRAFEL previous Host Institute
Institute of Chemical Engineering Sciences (ICE-HT)
Foundation for Research and Technology (FORTH)
e-mail: This email address is being protected from spambots. You need JavaScript enabled to view it.
----------------------------------------------------------------
Senior Research Associate
Composites and Nano Materials Laboratory (CNM/ICE-HT/FORTH)
www: http://cnm.iceht.forth.gr 

Perhaps the most innovative, versatile and flexible AFM platform for morphological investigation of materials.