Yπολογιστικός σχεδιασμός νανοδομημένων υλικών με βάση τον άνθρακα και υβριδικών σκελετικών υλικών ανοιχτής δομής

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 Cambridge: Cambridge Open Engage; 2019; This content is a preprint and has not been peer-reviewed.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, 12^th 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, 12^th Panhellenic Scientific Conference of Chemical Engineering 2019.

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

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