THEORETICAL & PHYSICAL CHEMISTRY INSTITUTE
 
  Theoretical and Computational Chemistry and Materials Science
  Electronic structure methods and calculations on free molecules, molecules in confined space, molecules adsorbed on surfaces, clusters, and nano-hybrids, with emphasis on excited electronic states and processes
  Computer-aided design of carbon-based nanomaterials and hybrid open framework structures
  Theoretical Methods for the calculation of electronic, structural, vibrational and optical properties of materials
  Theoretical Inorganic and Organometallic Chemistry
  Theoretical and Numerical Methods for Photonics, Optoelectronics and Metamaterials

Theoretical and Computational Chemistry and Materials Science

Computer-aided design of carbon-based nanomaterials and hybrid open framework structures

Dr. Emmanuel Klontzas leads the computer-aided design group for carbon-based nanomaterials and open framework structures, within the Theoretical and Computational Chemistry and Physics Program, at the Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation. The group focuses on application of advanced computational chemistry methods to unravel the underlying mechanisms involved in the adsorption processes of advanced porous materials. An important part of the present research activity is related to the investigation of structure-property relationships in pillared materials based on graphene derivatives. We use various modelling techniques to represent the phenomena at the molecular scale, such as Density Functional Theory, Monte Carlo and molecular dynamics simulations.

 

Research Highlights

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Pillared graphene heterostructures

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Open Framework Materials

   

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J. Am. Chem. Soc. 2016, 138, 1568-1574

 

 

   

 

Current Members

Dr. Emmanuel Klontzas, Associate Researcher

Postdoctoral Associates
Dr. Ioannis Skarmoutsos (03.2019 – present)
Dr. Anastasios Papadopoulos (01.2020 – present)

 

 

 

Internal

Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation
Dr. Nektarios Lathiotakis, Research Director
Dr. Ioannis Petsalakis, Research Director

 

National

Prof. Emmanuel N. Koukaras
Department of Chemistry, Aristotle University of Thessaloniki, Greece

Prof. George E. Froudakis
Department of Chemistry, University of Crete, Greece

Prof. Pantelis N. Trikalitis
Department of Chemistry, University of Crete, Greece

Prof. Ioannis Lykakis
Department of Chemistry, Aristotle University of Thessaloniki, Greece

Dr. Theodore Steriotis
Institute of Nanoscience and Nanotechnology, NCSR Demokritos, Greece

Dr. Vassilios Binas
Institute of Electronic Structure and Laser, FORTH, Greece

 

International

Prof. Ioannis Spanopoulos
Department of Chemistry, University of South Florida, US

Guillaume Maurin
Universite Montpellier 2, France

 

Current projects

Title: Designing pillared graphene nanomaterials with tuneable electronic properties and enhanced flexibility for electronic devices.
Acronym: GRAFEL
Program: 1st Call for H.F.R.I. research projects to support Postdoctoral Researchers
Role: Participating member
Implementation Period: 22.8.2018 - 21.2.2022

 

Past projects (since 2013)

Title: Designing novel nanostructures materials based on graphene with tunable electronic and enhanced mechanical properties.
Acronym: -
Program: Reinforcement of Postdoctoral Researchers–1nd Cycle” (MIS 5033021)
Funding Organization: State Scholarships Foundation
Role: Scientist-in-charge
Implementation Period: 7.3.2017 – 6.3.2019

 

2021-2018

2021

A. Peer Reviewed Referred Journals

  • I. Skarmoutsos E. N. Koukaras, E. Klontzas “The Impact of Ionic Liquid Loading in Three-Dimensional Carbon Nanotube Networks on the Separation of CO2/CH4 Fluid Mixtures: Insights from Molecular Simulations”, J. Phys. Chem. C 2021, 125, 13508-13522.
    DOI: https://doi.org/10.1021/acs.jpcc.1c00346

2020

  • I. Skarmoutsos E. N. Koukaras, C. Galiotis, G. E. Froudakis, E. Klontzas, “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”, Micro. Meso. Mat. 2020, 307, 110464.
    https://doi.org/10.1016/j.micromeso.2020.110464
  • I. Skarmoutsos E. N. Koukaras, G. E. Froudakis, G. Maurin, E. Klontzas, “Confinement Effects on the Properties of Polar Hydrogen-Bonded Fluids: A Showcase on Methanol Adsorbed in Three-Dimensional Pillared Graphene and Carbon Nanotube Networks”, J. Phys. Chem. C 2020, 124, 22959-22971.
    https://doi.org/10.1021/acs.jpcc.0c06289
  • I. Tsamardinos, G. S. Fanourgakis, E. Greasidou, E. Klontzas, K. Gkagkas, G. E. Froudakis, “An Automated Machine Learning architecture for the accelerated prediction of Metal-Organic Frameworks performance in energy and environmental applications”, Micro. Meso. Mat. 2020, 300, 110160.
    https://doi.org/10.1016/j.micromeso.2020.110160

2019

  • E. Klontzas, E. Tylianakis, V. Varshney, A. K. Roy, G. E. Froudakis, “Organically interconnected graphene flakes: A flexible 3-D material with tunable electronic bandgap”, Sci. Rep. 2019, 9, 13676.
    https://doi.org/10.1038/s41598-019-50037-y
  • G. S. Fanourgakis, K. Gkagkas, E. Tylianakis, E. Klontzas, G. E. Froudakis, “A Robust Machine Learning Algorithm for the Prediction of Methane Adsorption in Nanoporous Materials”, J. Phys. Chem. A 2019, 123, 6080-6087.
    https://doi.org/10.1021/acs.jpca.9b03290

 

B. Preprints

  • L. Zarbo L, M. Oancea, E. Klontzas, E. Tylianakis, I. G. Grosu, G. E. Froudakis, Electrically Enhanced Hydrogen Adsorption in Metal-Organic Frameworks. ChemRxiv. Cambridge: Cambridge Open Engage; 2019; This content is a preprint and has not been peer-reviewed.
    https://doi.org/10.26434/chemrxiv.8209304.v1

 

C. Conference Proceedings

  • E. Klontzas, G. E. Froudakis I. Skarmoutsos, K. Galiotis, E. N. Koukaras, “Structural, Electronic and Mechanical Properties of Molecularly Pillared, 3D Nanoporous Graphene Materials”, conference proceedings, 12th Panhellenic Scientific Conference of Chemical Engineering 2019.
  • I. Skarmoutsos, E. Klontzas, E. N. Koukaras, G. Maurin, “Computational modelling of nanoporous materials for sustainable energy and environmental applications”, conference proceedings, 12th Panhellenic Scientific Conference of Chemical Engineering 2019.

 

2017-2013

A. Peer Reviewed Referred Journals

2017

  • I. Spanopoulos, C. Tsangarakis, S. Barnett, H. Nowell, E. Klontzas, G. E. Froudakis, P. N. Trikalitis, “Directed assembly of a high surface area 2D metal–organic framework displaying the augmented “kagomé dual” (kgd-a) layered topology with high H2 and CO2 uptake” Inorg. Chem. Front. 2017, 4, 825-832.
    https://doi.org/10.1039/C6QI00547K
  • M. Kotzabasaki, I. Galdadas, E. Tylianakis, E. Klontzas, Z. Cournia, G. E. Froudakis, “Multiscale simulations reveal IRMOF-74-III as a potent drug carrier for gemcitabine delivery” J. Mat. Chem. B 2017, 5, 3277-3282.
    https://doi.org/10.1039/C7TB00220C
  • S. Carneado, J. F. Lopez-Sanchez, A. Sahuquillo, E. Klontzas, G. E. Froudakis, S. A. Pergantis, “Antimony speciation in spirits stored in PET bottles: identification of a novel antimony complex” J. Anal. At. Spectrom. 2017, 32, 1109-1118.
    https://doi.org/10.1039/C7JA00037E
  • M. Kotzabasaki, E. Tylianakis, E. Klontzas, G. E. Froudakis, “OH-functionalization strategy in Metal-Organic frameworks for drug delivery” Chem. Phys. Lett. 2017, 685, 114-118.
    https://doi.org/10.1016/j.cplett.2017.07.053
  • G. Borboudakis, T. Stergiannakos, M. Frysali, E. Klontzas, I. Tsamardinos, G. E. Froudakis, “Chemically intuited, large-scale screening of MOFs by machine learning techniques” npj Comput. Mater. 2017, 3. 40.
    https://doi.org/10.1038/s41524-017-0045-8
  • G. Angeli, C. Sartsidou, S. Vlachaki, I. Spanopoulos, C. Tsangarakis, A. Kourtellaris, E. Klontzas, G. E. Froudakis, A. Tasiopoulos, P.N. Trikalitis, “Reticular Chemistry and the Discovery of a New Family of Rare Earth (4,8)-Connected Metal-Organic Frameworks with csq Topology Based on Re4(μ3-Ο)2(CΟΟ)8 clusters” ACS Appl. Mater. Interfaces 2017, 9, 44560-44566.
    https://doi.org/10.1021/acsami.7b16380

2016

  • I. Spanopoulos, C. Tsangarakis, E. Klontzas, E. Tylianakis, G. Froudakis, K. Adil, Y. Belmabkhout, M. Eddaoudi, P. N. Trikalitis, “Reticular Synthesis of HKUST-like tbo-MOFs with enhanced CH4 storage” J. Am. Chem. Soc. 2016, 138, 1568-1574.
    https://doi.org/10.1021/jacs.5b11079
  • D. P. Broom, C. J. Webb, K. E. Hurst, P. A. Parilla, T. Gennett, C. M. Brown, R. Zacharia, E. Tylianakis, E. Klontzas, G. E. Froudakis, Th. A. Steriotis, P. N. Trikalitis, D. L. Anton, B. Hardy, D. Tamburello, C. Corgnale, B. A. van Hassel, D. Cossement, R. Chahine, M. Hirscher, “Outlook and challenges for hydrogen storage in nanoporous materials” Appl. Phys. A 2016, 122:151.
    https://doi.org/10.1007/s00339-016-9651-4
  • M. G. Frysali, E. Klontzas, E. Tylianakis, G. E. Froudakis, “Tuning the interaction strength and the adsorption of CO2 in metal-organic frameworks by functionalization of the organic linkers” Micro. Meso. Mat. 2016, 227, 144-151.
    https://doi.org/10.1016/j.micromeso.2016.02.045
  • I. Spanopoulos, I. Bratsos, C. Tampaxis, D. Vourloumis, E. Klontzas, G. Froudakis, G. C. Charalambopoulou, T. A. Steriotis, P. N. Trikalitis, “Exceptional Gravimetric and Volumetric CO2 Uptake in a Palladated NbO-type MOF Utilizing Cooperative Acidic and Basic, Metal-CO2 Interactions” Chem. Comm. 2016, 10559-10562.
    https://doi.org/10.1039/C6CC04790D
  • P. Glodic, C. Michesan, E. Klontzas, M. Velegrakis, “Formation, Fragmentation, and Structures of YxOy+ (x = 1, 2, y = 1 – 13) Clusters: Collision-Induced Dissociation Experiments and Density Functional Theory Calculations” J. Phys. Chem. A 2016, 120, 972-980.
    https://doi.org/10.1021/acs.jpca.5b11560

2015

  • T. Stergiannakos, E. Klontzas, E. Tylianakis, G.E. Froudakis, “Enhancement of CO2 adsorption in Magnesium Alkoxide IRMOF-10” J. Phys. Chem. C 2015, 119, 22001-22007.
    https://doi.org/10.1021/acs.jpcc.5b05294

2014

  • C. – Y. Wang, J. L. Gray, Q. Gong, Y. Zhao, J. Li, E. Klontzas, G. Psofogiannakis, G. Froudakis, A. D. Lueking, “Hydrogen Storage with Spectroscopic Identification of Chemisorption Sites in Cu-TDPAT via Spillover from a Pt/Activated Carbon Catalyst”, J. Phys. Chem. C 2014, 118, 2650-26763.
    https://doi.org/10.1021/jp507395p
  • G.K. Tsikalas, P. Lazarou, E. Klontzas, S. A. Pergantis, I. Spanopoulos, P. N. Trikalitis, G.E. Froudakis, H. E. Katerinopoulos, “A “turn-on” turning-to-ratiometric sensor for Zn(II) ions in aqueous media”, RSC Adv. 2014, 4, 693.
    https://doi.org/10.1039/C3RA45796F
  • P. Xydias, I. Spanopoulos, E. Klontzas, G. E. Froudakis, P. N. Trikalitis, “Drastic enhancement of the CO2 adsorption properties in sulfone-functionalized Zr- and Hf-UiO-67 MOFs with Hierarchical Mesopores”, Inorg. Chem. 2014, 53, 679.
    https://doi.org/10.1021/ic402430n
  • G.N. Kalantzopoulos, A. Enotiadis, E. Maccallini, M. Antoniou, K. Dimos, A. Policicchio, E. Klontzas, E. Tylianakis, V. Binas, P.N. Trikalitis, R.G. Agostino, D. Gournis, G.E. Froudakis, “Hydrogen storage in ordered and disordered phenylene-brigded mesoporous organosilicas”, Int. J. Hydrogen Energy 2014, 39, 2104.
    https://doi.org/10.1016/j.ijhydene.2013.11.063
  • M. G. Frysali, E. Klontzas, G. E. Froudakis, “Ab initio study of the adsorption of CO2 on functionalized benzenes”, ChemPhysChem 2014, 15, 905. https://doi.org/10.1002/cphc.201300952
  • E. Tylianakis, G. K. Dimitrakakis, F. J. Martin-Martinez, S. Melchor, J. A. Dobado, E. Klontzas, G. E. Froudakis, “Designing novel nanoporous architectures of carbon nanotubes for hydrogen storage” Int. J. Hydrogen Energy 2014, 39, 9825-9829.
    https://doi.org/10.1016/j.ijhydene.2014.03.011

 

2012-2005

A. Peer Reviewed Referred Journals

2012

  • T. Stergiannakos, E. Tylianakis, E. Klontzas, P. Trikalitis, G. E. Froudakis, “Hydrogen Storage in Novel Li-doped Corrole Metal-Organic Frameworks”, J. Phys. Chem. C 2012, 116, 8359-8363.
    https://doi.org/10.1021/jp210975x
  • S. Voutsadaki, G.K. Tsikalas, E. Klontzas, G.E. Froudakis, S. A. Pergantis, K. D. Dimadis, H. E. Katerinopoulos, “A cyclam-type “turn-on” fluorescent sensor selective for mercury ions in aqueous media”, RSC Adv. 2012, 2, 12679.
    https://doi.org/10.1039/C2RA20971C

2011

  • E. Tylianakis, E. Klontzas, G.E. Froudakis, “Multi-scale theoretical investigation of hydrogen storage in covalent organic frameworks”, Nanoscale 2011, 3, 856.
    https://doi.org/10.1039/C0NR00505C
  • E. Klontzas, E. Tylianakis, G.E. Froudakis, “On the Enhancement of Molecular Hydrogen Interactions in Nanoporous Solids for Improved Hydrogen Storage”, J. Phys. Chem. Lett. 2011, 2, 1824-1830.
    https://doi.org/10.1021/jz2005368
  • T. Lazarides, G. Charalambidis, A. Vuillamy, M. Reglier, E. Klontzas, G. Froudakis, S. Kuhri, D. M. Guldi, A. G. Coutsolelos, “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”, Inorg. Chem. 2011, 50, 8926-8936.
    https://doi.org/10.1021/ic201052k

2010

  • E. Klontzas, E. Tylianakis, G.E. Froudakis, “Design of 3D-COF with enhanced hydrogen storage capacity”, Nano Lett. 2010, 10, 452.
    https://doi.org/10.1021/nl903068a
  • S. Voutsadaki, G.K. Tsikalas, E. Klontzas, G.E. Froudakis, H. E. Katerinopoulos, “A ‘‘turn-on’’ coumarin-based fluorescent sensor with high selectivity for mercury ions in aqueous media”, Chem. Commun. 2010, 46, 3292.
    https://doi.org/10.1039/B926384E
  • T. Stergiannakos, E. Tylianakis, E. Klontzas, G.E. Froudakis, “Enhancement of Hydrogen adsorption in Metal-Organic Frameworks by Mg+2 Functionalization: A Multiscale Computational Study”, J. Phys. Chem. C 2010, 114, 16855.
    https://doi.org/10.1021/jp107323p

2009

  • E. Tylianakis, E. Klontzas, G.E. Froudakis, “The effect of structural and energetic parameters of MOFs and COFs towards the improvement of their hydrogen storage properties”, Nanotechnology 2009, 20, 204030.
    https://doi.org/10.1088/0957-4484/20/20/204030
  • A. Mavrandonakis, E. Klontzas, E. Tylianakis, G.E. Froudakis, “Enhancement of Hydrogen Adsorption in Metal-Organic Frameworks by the Incorporation of the Sulfonate Group and Li Cations. A Multiscale Computational Study”, J. Am. Chem. Soc. 2009, 131, 13410.
    https://doi.org/10.1021/ja9043888
  • E. Klontzas, E. Tylianakis, G.E. Froudakis, “Hydrogen Storage in Lithium-Functionalized 3-D Covalent-Organic Framework Materials” J. Phys. Chem. C 2009, 113, 21253.
    https://doi.org/10.1021/jp907241y

2008

  • E. Klontzas, E. Tylianakis, G.E. Froudakis, “Hydrogen Storage in 3D Covalent Organic Frameworks. A Multiscale Theoretical Investigation” J. Phys. Chem. C 2008, 112, 9095.
    https://doi.org/10.1021/jp711326g
  • E. Klontzas, A. Mavrandonakis, E. Tylianakis, G.E. Froudakis, “Improving Hydrogen Storage Capacity of MOF by Functionalization of the Organic Linker with Lithium Atoms”, Nano Lett. 2008, 8, 1572.
    https://doi.org/10.1021/nl072941g

2007

  • E. Klontzas, A. Mavrandonakis, G.E Froudakis, Y. Carissan and W. Klopper, “Molecular Hydrogen Interaction with IRMOF-1: A Multiscale Theoretical Study”, J. Phys. Chem. C 2007, 111, 13635.
    https://doi.org/10.1021/jp075420q

2006

  • Litina, K., Miriouni, A., Gournis, D., Karakassides, M.A., Georgiou, N., Klontzas, E., Ntoukas, E., Avgeropoulos, A. “Nanocomposites of polystyrene-b-polyisoprene copolymer with layered silicates and carbon nanotubes”, Eur. Pol. Journal 2006, 42, 2098.
    https://doi.org/10.1016/j.eurpolymj.2006.03.025

 

B. Conference Proceedings

  • E. Tylianakis, E. Klontzas, G. K. Dimitrakakis, G.E Froudakis, “Gas adsorption and separation by employing Grand Canonical Monte Carlo simulations”, AIP Conf. Proc. 2009, 1148, 394-396.
    https://doi.org/10.1063/1.3225326
  • E. Klontzas, G. E. Froudakis, “First Principles Theoretical Study of the Interaction of Hydrogen with the Ultra‐Microporous Materials IRMOF And COF”, AIP Conf. Proc. 2009, 1148, 392-393.
    https://doi.org/10.1063/1.3225325

 

 

 

 

 

 

 

 

 

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