RESEARCH

Research field

  • Theoretical and computational studies of nanostructures, soft matter, and complex biomolecular systems.

Present research topics

  • Force fields and molecular dynamics of biopolymers for gene delivery.
  • Solvation/crystallization of calcites and CO2 sequestration.
  • Nanofluidics. Transport through carbon nanotubes and ion channels.

Recent relevant papers

  1. T. A. Beu, A. Bende, A.-A. Fracaș,
    "Calculations of electron transfer in the tris[4-(2-thienyl)phenyl]amine–C70 donor-acceptor system",
    Chem. Phys. Lett. 754 (2020) 137654, DOI: 10.1016/j.cplett.2020.137654.
  2. T. A. Beu, A. E. Ailenei, R. I. Costinaș,
    "Martini Force Field for Protonated Polyethyleneimine",
    J. Comput. Chem. 41, 349-361 (2020), DOI: 10.1002/jcc.26110.
  3. T. A. Beu, A. E. Ailenei, A. Farcaş,
    "Atomistic and Coarse-Grained Modeling of Polyethyleneimine",
    Chem. Phys. Lett., 714, 94-98 (2019), DOI: 10.1016/j.cplett.2018.10.071.
  4. T. A. Beu, A. E. Ailenei, A. Farcaş,
    "CHARMM Force Field for Protonated Polyethyleneimine",
    J. Comput. Chem. 39, 2564–2575 (2018), DOI: 10.1002/jcc.25637.
  5. T. A. Beu, A. Farcaş,
    "CHARMM force field and molecular dynamics simulations of protonated polyethylenimine",
    J. Comput. Chem. 38(27), 2335 (2017).
  6. T.A. Beu, A. Farcas,
    "Tight-binding normal mode analysis of suspended single-wall carbon nanotubes",
    EPL 113, 37004 (2016).
  7. L. Horvath, T.A. Beu, M. Manghi, J. Palmeri,
    "The vapor-liquid interface potential of (multi)polar fluids and its influence on ion solvation",
    ‎J. Chem. Phys. 138, 154702 (2013).
  8. S. Hofinger, A. Acocella, S.C. Pop, T. Narumi, K. Yasuoka, T.A. Beu, F. Zerbetto,
    "GPU-Accelerated Computation of Electron Transfer",
    ‎J. Comput. Chem. 33, 2351 (2012).
  9. T.A. Beu,
    "Molecular dynamics simulations of ion transport through carbon nanotubes. II. Structural effects of the nanotube radius, solute concentration, and applied electric fields",
    J. Chem. Phys. 135, 044515 (2011).
  10. T.A. Beu,
    "Molecular dynamics simulations of ion transport through carbon nanotubes. III. Influence of the nanotube radius, solute concentration, and applied electric fields on the transport properties",
    J. Chem. Phys. 135, 044516 (2011).
  11. T.A. Beu, A. Jurjiu,
    "Radiation-induced fragmentation of fullerenes",
    Phys. Rev. B 83, 024103 (2011).
  12. T.A. Beu,
    "Simulation of the flow of aqueous solutions through carbon nanotubes",
    Comput. Phys. Commun., 182, 2009 (2011).
  13. T.A. Beu,
    "Molecular dynamics simulations of ion transport through carbon nanotubes I: Influence of geometry, ion specificity and many-body interactions",
    J. Chem. Phys. 132, 164513 (2010).
Full list of publications
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