NANOSIM - Simulations of Nanostructured Systems

Director

Titus A. Beu, Prof., PhD
University Babeş-Bolyai
Faculty of Physics
Department of Biomolecular Physics
1, M. Kogălniceanu Street, Cluj-Napoca 400084, Romania
Tel.: +40-264-405300, Mobile: +40-752-441608
Email (new): titus.beu@ubbcluj.ro
Web: http://www.phys.ubbcluj.ro/~titus.beu/

Location

UBB Main Building, Rooms 229a and 229b,
1 Mihail Kogălniceanu

Research topics

  • Transport through carbon nanotubes and ion channels.
  • Force fields, dynamical structuring, and functionalities of biopolymers.
  • Solvation/crystallization of calcites and CO2 sequestration.

Main equipments

  • Fujitsu CELSIUS M7010x (Intel i9-10940X 14C, GPU NVIDIA Quadro RTX 6000, 16.3 TFLOPS)
  • Dell Precision 3650 (Intel i9-11900K 14K, NVIDIA Quadro RTX 4000, 7.2 TFLOPS)
  • DeepCool (Intel i9-10940X, NVIDIA Quadro RTX 4000, 7.2 TFLOPS)
  • Fujitsu CELSIUS M770X (Intel i9-7940X 14C, GPU NVIDIA Quadro P4000, 5.3 TFLOPS)
  • 3 × Fujitsu CELSIUS R940 Power (2 × Intel Xeon E5-2690 v4 28C, GPU NVIDIA Tesla K40, 4.3 TFLOPS)
  • 19 × HP Z800/Z600 (2× Intel Xeon)

Recent and Current Research Projects

  • Calculations of structural and dynamic properties for clusters, nanostructures and nanodevices of technological and biological interest (CNCSIS 1310/2006, funded by the Romanian National Authority for Scientific Research).
  • Investigations of lattices of quantum dots and carbon nanostructures (PNCDI II 502/2007, funded by the Romanian National Authority for Scientific Research).
  • Modelling of carbon nanostructures and of their functionalized derivatives (PNCDI II 506/2007, funded by the Romanian National Authority for Scientific Research).
  • Computer simulation and theoretical study of amorphous thin films and carbon and selenium nanostructures, Bilateral Cooperation Project with the Budapest University of Technology and Economics (COOPBIL 44/2008, funded by the Romanian National Authority for Scientific Research).
  • Computational design of cationic polymers as gene delivery vectors (PN III 36/2017, funded by Executive Agency for Higher Education, Research, Development and Innovation Funding, Romania)

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).
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