List of publications

  1. T. Kobayashi, J. Smiatek, and M. Fyta,
    Probing the distribution of ionic liquid mixtures at charged and neutral interfaces via simulations and lattice-gas theory , Physical Chemistry Chemical Physics , accepted (2022).
  1. S. Manjunath, M. Yeligeti, M. Fyta, J. Haas, H-C. Gils
    Impact of COVID-19 on electricity demand: Deriving minimum states of system health for studies on resilience, Data 6, 76 (2021), (pdf).
  1. L. Oberer, A.D. Carral, and M. Fyta,
    Simple classification of RNA sequences of respiratory-related corona viruses, ACS Omega, DOI: 10.1021/acsomega.1c01625 (2021), (pdf).
  1. T. Kobayashi, J. Smiatek, and M. Fyta,
    Energetic arguments on the microstructural analysis in ionic liquids , Adv. Theory & Sim, DOI:10.1002/adts.202100114 (2021), (pdf).
  1. P. Atanasova, M.Dou, S.R. Kousik, J. Bill, and M. Fyta,
    Adsorption of azide-functionalized thiol linkers on zinc oxide surfaces, RSC Adv. 11, 5466 (2021), (pdf).
  1. A.D. Carral, M. Ostertag, and M. Fyta,
    Deep learning for nanopore ionic current blockades, J.Chem.Phys. , DOI: 10.1063/5.0037938 (2021), (pdf).
  1. T. Kobayashi, H. Kraus, N. Hansen, and M. Fyta,
    Confined Ru-catalysts in a two phase heptane/ionic liquid solution: modeling aspects, ChemCatChem 13, 739 (2021), (pdf) .
  1. M. Dou and M. Fyta,
    Lithium adsorption on 2D transition metal dichalcogenides: towards a descriptor for machine learned materials design, Journal of Materials Chemistry A 8, 23511 (2020), (pdf) .
  1. F.A. de Souza, G. Sivaraman, M. Fyta, R.H. Scheicher, W.L. Scopel, R.G. Amorim,
    Sensing Hachimoji DNA nucleotides through a hybrid graphene/h-BN nanopore, Nanoscale 12, 18289 (2020), (pdf) .
  1. F.C. Maier and M. Fyta,
    Functionalized nanogap for DNA read-out: nucleotide rotation and I-V curves}, ChemPhysChem 21, 2068 (2020), (pdf) .
  1. C.S. Sarap, M. H. Putra, and M. Fyta,
    Domain size effect on the electronic properties of 2D MoS2/WS2, Phys. Rev. B 101, 075129 (2020), (pdf) .
  1. M. Schleicher and M. Fyta,
    A lateral MoS2 heterostructure for sensing small gas molecules, ACS Appl. Electr. Mater. 2, 74 (2019), (pdf) .
  1. M.H. Putra and M. Fyta,
    Probing DNA nucleobases with diamond (111) surfaces, J. Phys. Commun. 3, 095007 (2019), (pdf) ..
  1. P. Partovi-Azar, C.S. Sarap, and M. Fyta,
    In silico complexes of amino-acids and diamondoids, ChemPhysChem 20, 2166 (2019), (pdf) .
  1. M. Dou, F.C. Maier, and M. Fyta,
    The influence of a solvent on the electronic transport across diamondoid-functionalized biosensing electrodes , Nanoscale 11, 14216 (2019), (pdf) .
  1. A. Diaz Carral, C.S. Sarap, K. Liu, A. Radenovic, and M. Fyta,
    2D MoS2 nanopores: ionic current blockade height for clustering DNA events, 2D Materials 6, 045011 (2019), (pdf) .
  1. T. Kobayashi, A. Kemna, M. Fyta, B. Braunschweig, J. Smiatek,
    Aqueous Mixtures of Room-Temperature Ionic Liquids: Entropy-Driven Accumulation of Water Molecules at Interfaces, J. Phys. Chem. C 123, 13795 (2019), (pdf) .
  1. G. Chen, W. Liu, M. Widenmeyer, P. Ying, M. Dou, W. Xie, C. Bubeck, L. Wang, M. Fyta, A. Feldhoff, and A. Weidenkaff ,
    High flux and CO2-resistance of La0.6Ca0.4Co1-xFexO3-δ oxygen-transporting membranes, J.Membr.Science590, 117082 (2019), (pdf) .
  1. C.S. Sarap, P. Partovi-Azar, and M. Fyta,
    Enhancing the optical detection of mutants from healthy DNA with diamondoids, J. Materials Chem. B 7, 3424 (2019), (pdf) .
  1. J. Hertkorn and M. Fyta,
    Electronic features of vacancy, nitrogen, and phosphorus defects in nanodiamonds, Electronic Structure 1, 025002 (2019), (pdf) .
  1. F.L. de Souza, G. Sivaraman, J. Hertkorn, R.G. Amorim, M. Fyta, W.L. Scopel,
    Hybrid 2D nanodevice (Graphene/h-BN): Selecting NOx gas through the device interface, Journal of Materials Chemistry A 7, 8905 (2019) (pdf) .
  1. J. Hertkorn, J. Wrachtrup, and M. Fyta,
    Vacancy defect centers in diamond: influence of surface termination, Europ. Phys. Journal Special Topics 227, 1591 (2019), (pdf) .
  1. F.C. Maier, C.S. Sarap, M. Dou, G. Sivaraman, and M. Fyta,
    Diamondoid-functionalized nanogaps: from small molecules to electronic biosensing, Europ. Phys. Journal Special Topics 227, 1681 (2019), (pdf) .
  1. D. Liu and M. Fyta,
    Hybrids made of defective nanodiamonds interacting with DNA nucleobases, Nanotechnology 30, 065601 (2018), (pdf) .
  1. F.C. Maier, S. Hocker, S. Schmauder, and M. Fyta,
    Interplay of structural, electronic, and transport features in copper alloys, Journal of Alloys and Compounds 777, 619 (2018), (pdf) .
  1. H. Soni and M. Fyta,
    Two-Dimensional Metallic/Semiconducting MoS2 Under Biaxial Strain , ACS Applied Nano Materials 1, 10 (2018) (pdf) .
  1. C.S. Sarap, P. Partov-Azar, and M. Fyta,
    Optoelectronic properties of diamondoid-DNA complexes , ACS Applied Bio Materials 1, 59 (2018) (pdf) .
  1. S Cruz-Leon, A Vazquez-Mayagoitia, S Melchionna, N Schwierz, M Fyta,
    Coarse-Grained Double-Stranded RNA Model from Quantum-Mechanical Calculations, The Journal of Physical Chemistry B 122, 7915 (2018), (pdf) .
  1. C.S. Sarap, B. Adhikari, S. Meng, F. Uhlig, and M. Fyta,
    Optical Properties of Single- and Double-Functionalized Small Diamondoids , J. Phys. Chem. A 122, 3583 (2018), (pdf) .
  1. M. Belyanchikov, E. Zhukova, S. Tretiak, A. Zhugayevych, M. Dressel, F. Uhlig, J.Smiatek, M. Fyta, V.G. Thomas, and B. Gorshunov,
    Vibrational states of nano-confined water molecules in beryl investigated by first principles calculations and optical experiments , Phys. Chem. Chem. Phys. 19, 30740 (2017) (pdf) .
  1. A.V. Datar, M. Fyta, U.M. Bettolo Marconi, and S. Melchionna,
    Electrokinetic Lattice Boltzmann solver coupled to Molecular Dynamics: application to polymer translocation , Langmuir, 33, 11635 (2017) (pdf) .
  1. G. Sivaraman, R.A. Amorim, R.H. Scheicher, and M. Fyta,
    Insights into the detection of mutations and epigenetic markers using diamondoid- functionalized sensors, RSC Advances, 7, 43064 (2017) (pdf) .
  1. T. Kobayashi, J.E.S.J. Reid, S. Shimizu, M. Fyta, and J. Smiatek,
    The properties of residual water molecules in ionic liquids: a comparison between direct and inverse Kirkwood-Buff approaches, Physical Chemistry Chemical Physics, 19, 18924 (2017) (pdf) .
  1. B. Adhikari, G. Sivaraman, and M. Fyta,
    Diamondoid-based molecular junction: a computational study, Nanotechnology 27, 485207 (2016) (pdf) .
  1. G. Sivaraman, F. Leao de Souza, R.A. Amorim, W. Scopel, M. Fyta, and R.H. Scheicher
    Electronic Transport Along Hybrid MoS2 Monolayers, J. Phys. Chem. C 120, 23389 (2016) (pdf) .
  1. G. Sivaraman, R.A. Amorim, R.H. Scheicher, and M. Fyta,
    Benchmark investigation of diamondoid-functionalized electrodes for nanopore DNA sequencing, Nanotechnology 27, 414002 (2016) (pdf) .
  1. S. Cruz Leon, M. Prentiss, and M. Fyta,
    Binding energies of nucleobase complexes: Relevance to homology recognition of DNA, Phys. Rev. E 93, 062410 (2016) (pdf) .
  1. A. Natterer, B. Adhikari, and M. Fyta,
    Complexes of carbene-functionalized diamondoids and metal atoms: Electronic properties, J. Organom. Chem. 815, 8 (2016) (pdf) .
  1. G. Sivaraman, R.G. Amorim, R.H. Scheicher, and M. Fyta,
    Diamondoid-functionalized gold nanogaps as sensors for natural, mutated, and epigenetically modified DNA nucleotides, Nanoscale 8, 10105 (2016) (pdf) .
  1. B. Adhikari, S. Meng, and M. Fyta,
    Carbene-mediated self-assembly of diamondoids on metal surfaces, Nanoscale 8, 8966 (2016) (pdf) .
  1. M. Fyta,
    Threading DNA through nanopores for biosensing applications, J. Phys.: Cond. Matter 27, 273101 (2015) (pdf) .
  1. B. Adhikari and M. Fyta,
    Towards double-functionalized small diamondoids: selective electronic band-gap tuning, Nanotechnology 26, 035701 (2015) (pdf) .
  1. F.C. Maier, G. Sivaraman, and M. Fyta,
    The role of a diamondoid as a hydrogen donor or acceptor in probing DNA nucleobases, European Physical Journal E 37, 95 (2014) (pdf) .
  1. G. Sivaraman and M. Fyta,
    Diamondoids as DNA methylation and mutation probes, Europhysics Letters 108, 17005 (2014) (pdf) .
  1. M. Fyta,
    Stable boron nitride diamondoids as nanoscale materials", Nanotechnology 25, 365601 (2014), (pdf) .
  1. F.C. Maier and M. Fyta,
    Type-dependent identification of DNA nucleobases using diamondoids, ChemPhysChem 15, 3466 (2014) (pdf) .
  1. G. Sivaraman and M. Fyta,
    Derivatives of small diamondoids as biosensors for DNA nucleobases, Nanoscale 6, 4225 (2014) (pdf) .
  1. B. Adhikari, B. Muthuraman, C. Mathioudakis, and M. Fyta,
    Promoting the assembly of carbon onions: an atomistics approach, Phys. Stat. Sol. a 211, 277 (2014) (pdf) .
  1. M. Fyta,
    Nitrogen-vacancy centers and dopants in diamane films: stability and electronic structure, J. Phys. Chem. C, 117, 2376 (2013), (pdf) .
  1. S. Mamatkulov, M. Fyta, and R. Netz,
    Ionic force fields for divalent cations in salt solutions based on their single-ion and ion-pair properties, J. Chem. Phys. 138, 024505 (2013), (pdf) .
  1. C.W. Hsu, M. Fyta, G. Lakatos, S. Melchionna, and E. Kaxiras
    Ab initio determination of coarse-grained interactions between nucleotides in double-stranded DNA, J. Chem. Phys. 137, 105102 (2012), (pdf) .
  1. C. Mathioudakis and M. Fyta,
    Disorder and optical gaps in strained dense amorphous carbon and diamond nanocomposites, J. Phys.: Condens. Matter24, 205502 (2012), (pdf) .
  1. M. Fyta,
    Structural and technical details of the Kirkwood-Buff integrals from the optimization of ionic force fields: focus on fluorides, Europ. J. Phys. E. 35, 21 (2012), (pdf) .
  1. M. Fyta and R.R. Netz,
    Ionic force field optimization based on single-ion and ion-pair solvation properties: going beyond standard mixing rules, J. Chem. Phys. 136(12), 124103 (2012), (pdf) .
  1. C. Mathioudakis and M. Fyta,
    Computer simulations of nanostructured carbon under tensile load: electro nic structure and optical gap, Diam Relat Mater 23, 50 (2012), (pdf) .
  1. M.Fyta, S. Melchionna, and S. Succi,
    Translocation of biomolecules through solid-state nanopores: theory meets experiments, J. Polym. Sci. B, 49, 985 (2011), (pdf) .
  1. M. Fyta, C. Mathioudakis, I.N. Remediakis, and P.C. Kelires
    Carbon-based nanostructured composite films: elastic, mechanical and optoelectronic properties derived from computer simulations, Surf. & Coat. Techn. 206, 696 (2011), (pdf) .
  1. M. Fyta, I. Kalcher, L. Vrbka, J. Dzubiella, and R.R. Netz
    Force field optimization of electrolyte solutions based on their thermodynamic properties , J. Chem. Phys, 132, 024911 (2010), (pdf) .
  1. T. Hoshi, T. Iitaka, and M. Fyta,
    Large scale simulation of quantum-mechanical molecular dynamics for nano-polycrystalline diamond, J. Phys.: Conf. Series, 215, 012118 (2010) (pdf) .
  1. M. Bernaschi, S. Melchionna, S. Succi, M. Fyta, E. Kaxiras, and J.K. Sircar
    MUPHY: A Parallel MUlti PHYsics/Scale Code for High Performance Bio-Fluidic Simulations, Comp. Phys. Comm. 180, 1495 (2009) (pdf) .
  1. S. Melchionna, M. Bernaschi, M. Fyta, E. Kaxiras, and S. Succi
    Quantized biopolymer translocation through nanopores: departure from simple scaling, Phys. Rev. E, 79 030901(R) (2009), (pdf) .
  1. M.Fyta, S. Melchionna, M. Bernaschi, E. Kaxiras, and S. Succi
    Numerical simulation of conformational variability in biopolymer translocation through wide nanopores, J. Stat. Mech. 06, P06009 (2009), (pdf).
  1. Maria Fyta, Simone Melchionna, Sauro Succi, and Efthimios Kaxiras,
    Hydrodynamic correlations in the translocation of biopolymer through a nanopore: theory and multiscale simulations.
    Phys. Rev. E, 78 036704 (2008), (pdf).
  1. Adam Gali, Maria Fyta, and Efthimios Kaxiras,
    Ab initio supercell calculations on nitrogen-vacancy center in diamond: its electronic structure and hyperfine tensors,
    Phys. Rev. B, 77 155206 (2008), (pdf).
  1. M. Bernaschi, S. Melchionna, S. Succi, M. Fyta, and E. Kaxiras,
    Quantized current blockade and hydrodynamic correlations in biopolymer translocation through nanopores: evidence from multiscale simulations,
    Nano Letters, 8(4), 1115 (2008), (pdf).
  1. Maria Fyta, Simone Melchionna, Efthimios Kaxiras, and Sauro Succi,
    Multiscale Simulation of Nanobiological flows,
    Computing in Science and Engineering, 10 10 (2008), (pdf).
  1. M. Fyta, J. Sircar, E. Kaxiras, S. Melchionna, M. Bernaschi, and S. Succi
    Parallel multiscale modeling of biopolymer dynamics with hydrodynamic correlations.
    International Journal for Multiscale Computational Engineering, 6(1), 25 (2008) (arxiv:0711.2665).
  1. G. Kopidakis, I. N. Remediakis, M. G. Fyta, and P. C. Kelires,
    Atomic and electronic structure of crystalline-amorphous carbon interfaces,
    Diam Relat Mater, 16 1875 (2007), (pdf).
  1. I.N. Remediakis, M.G. Fyta, C. Mathioudakis, G. Kopidakis, and P.C. Kelires,
    Structure, elastic properties and strength of amorphous and nanocomposite carbon,

    Diam Relat Mater, 16 1835 (2007), (pdf).
  1. Ryan L. Barnett, Paul Maragakis, Ari Turner, Maria Fyta, and Efthimios Kaxiras,
    Multiscale model of electronic behavior and localization in stretched dry DNA,
    J. Mater. Sci., 42 8894 (2007), (pdf).
  1. Maria Fyta and Pantelis C. Kelires,
    Simulations on the elastic response of nanocomposite and amorphous carbon,
    Diam Relat Mater, 16 1676 (2007), (pdf).
  1. M. G. Fyta, G.C. Hadjisavvas, and P.C. Kelires
    Probing the sp2 dependence of elastic moduli in ultrahard diamond films,
    Diam Relat Mater, 16 1643 (2007), (pdf).
  1. Simone Melchionna, Maria G. Fyta, Efthimios Kaxiras, and Sauro Succi
    Exploring DNA translocation through a nanopore via a multiscale Lattice-Boltzmann Molecular-Dynamics methodology,
    Int. J. Mod. Phys. C, 18 685 (2007), (pdf).
  1. Maria G. Fyta, Simone Melchionna, Efthimios Kaxiras, and Sauro Succi,
    Multiscale coupling of molecular dynamics and hydrodynamics: application to DNA translocation through a nanopore,
    Multiscale Modeling and Simulation, 5, 1156 (2006), (pdf).
  1. M. G. Fyta, I. N. Remediakis, P. C. Kelires, and D. A. Papaconstantopoulos,
    Insights into the strength and fracture mechanisms of amorphous and nanocomposite carbon,
    Phys. Rev. Lett. 96, 185503 (2006), (pdf).
  1. M. G. Fyta and P. C. Kelires,
    Simulations of composite carbon films with nanotube inclusions,
    Appl. Phys. Lett. 86, 191916 (2005), (pdf).
  1. M. G. Fyta, C. Mathioudakis, G. Kopidakis and P. C. Kelires,
    Structure, stability and stress properties of amorphous and nanostructured carbon films,
    Thin Solid Films 482, 56 (2005), (pdf).
  1. M. G. Fyta and P. C. Kelires,
    Computer Simulations of Carbon nanostructures under pressure,
    Fullerenes, Nanotubes and Carbon Nanostructures 13(1), 13 (2005), (pdf).
  1. M. G. Fyta, I. N. Remediakis and P. C. Kelires,
    Energetics and stability of nanostructured amorphous carbon,
    Phys. Rev. B 67, 035423 (2003), (pdf).
  1. M. Fyta and P. C. Kelires,
    Stress variations near surfaces in diamond -like amorphous carbon,
    Journal of Non-Crystalline Solids (266-269), 760 (2000), (pdf).

PhD thesis:
Theoretical investigation of the energetics and mechanical properties of nanostructured amorphous carbon , Copyright © 2005fyta


  1. M. Fyta, Computational Approaches in Physics (2016),
    Institute of Physics (IOPScience) Concise Physics Books,
    Morgan & Poolman Publishers.
    Online ISBN: 978-1-6817-4417-9, print ISBN: 978-1-6817-4416-2.
    Publisher site

Book Chapters:
  1. M. Fyta, I. N. Remediakis, and P. C. Kelires,
    Stability, elasticity and strength of nanostructured amorphous carbon: evidence from computer simulations,
    in "New Research on Nanocomposites", Nova Science Publishers (4th quarter 2008; ISBN: 978-1-60456-799-1).
  1. J. Dzubiella, M. Fyta, D. Horinek, I. Kalcher, R. R. Netz, N. Schwierz
    Ion-Specificity: From Solvation Thermodynamics to Molecular Simulations and Back in Specific Ion Effects, ed. W. Kunz, World Scientific (ISBN: 978-981-4271-57-8, Pub. date: Dec 2009).

Conference proceedings:

  1. F.C. Maier, M. Dou, and M. Fyta,
    Dynamics and solvent effects in functionalized DNA sensing nanogaps,
    High Performance Computing in Science & Engineering '19, Springer Verlag Conference Series, Edts. W.E. Nagel, D. Kroener, M.M. Resch, in print (2020)
  1. M. Bernaschi, S. Melchionna, S. Succi, M. Fyta, E. Kaxiras,
    MUPHY: A parallel High Performance MUltiPHYSics/Scale code
    proceedings of The 9th Workshop on Parallel and Distributed Scientific and Engineering Computing (PDSEC-08), April 14-18, Orlando, Florida, (2008).
  1. Maria Fyta, Simone Melchionna, Efthimios Kaxiras, and Sauro Succi,
    Multiscale Modeling of biopolymer translocation through a nanopore,
    Lecture Notes in Computer Science, 4487 786 (2007), (pdf).
    Best Paper in a Workshop award, ICCS 2007 (International Conference on Computational Science).
  1. M. G. Fyta and P. C. Kelires,
    Mechanical and electronic properties of nanodiamond films ,
    Proceedings of the Panhellenic conference of Solid State Physics - Materials Science, Thessaloniki-Greece (2003), pg. 361-364, (pdf).

Last Modified Jun 21, 2022