Vahideh Alizadeh
  • Mulliken Center for Theoretical Chemistry (MCTC)
  • German Chemical Society (GDCh)
  • (Ab Initio) Molecular Dynamics
  • Hybrid Monte Carlo
  • Theoretical Chemistry
  • Solvents and solvent effects
  • Ionic Liquids
  • Deep Eutectic Solvents
  • Sustainable Chemistry
Vahideh's research focuses on molecular-level studies of interactions and reactions in deep eutectic solvents and ionic liquids by applying multiresolution computational methods such as ab initio molecular dynamics (AIMD), classical MD, and quantum chemistry methods. She is interested in method developments such as the Hybrid Monte Carlo method (HMC). She is also one of Travis software developers. In her M.Sc., she investigated the electronic structure of lanthanide complexes and noncovalent interactions in organic compounds under the supervision of Prof. Mehdi D. Esrafili in Iran.
Ausgewählte Publikationen
  • V. Alizadeh, F. Malberg, A. A. H. Pádua, B. Kirchner, Are There Magic Compositions in Deep Eutectic Solvents? Effects of Composition and Water Content in Choline Chloride/Ethylene Glycol from Ab Initio Molecular Dynamics, J. Phys. Chem. B (2020), 124, 7433-7443. DOI: 10.1021/acs.jpcb.0c04844
  • V. Alizadeh, L. Esser, B. Kirchner, How is CO2 absorbed into a deep eutectic solvent?, J. Chem. Phys. (2021), 154, 094503. DOI:10.1063/5.0038093
  • V. Alizadeh, B. Kirchner, Molecular level insight into the solvation of cellulose in deep eutectic solvents, J. Chem. Phys. (2021), 155, 084501. DOI: 10.1063/5.0058333
  • B. Kirchner, J. Blasius, V. Alizadeh, A. Gansäuer, O. Hollóczki, Chemistry Dissolved in Ionic Liquids. A Theoretical Perspective, J. Phys. Chem. B (2022), 126, 766-777. DOI: 10.1021/acs.jpcb.1c09092

Vahideh Alizadeh

B6 3.007

Beringstr. 4+6

53115 Bonn

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