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Technical University of Munich

Secretary

Petra Schmitt

Office: CH63428
Email: office.theochem@nat.tum.de
Telephone:  +49 89 289 13616

PhD Students

Dipesh Somvanshi

Office: CH 62115
Email: dipesh.somvanshi@tum.de

Projects:

  • Structural exploration using large-scale canonical Monte-Carlo methods
  • Estimation of uncertainties in parameter-poor model systems

Mohammad Rahbar

Office: CH 62110
Email: mohammad.rahbar@tum.de

Projects:

  • Development of microsolvation models

Dr. Siyavash Moradi

Office: CH 62113
Email: siyavash.moradi@tum.de

Projects:

  • Development of spin-dependent tight-binding methods (DFTB)
  • Investigation of short-range correlation of empirical tight-binding methods.
  • Automated DFTB parameter optimizations

Alessandro Mangiameli

Office: CH 62111
Email: ale.mangiameli@tum.de

Project:

  • Electrolyte modeling for electrocatalytic reactivity studies

Tatiana Nikolaeva

Office: CH 62111
Email: tatiana.nikolaeva@tum.de

Projects:

  • Development of machine learning frameworks to enhance the accuracy of low-cost methods for modeling electrochemical processes in batteries and electrocatalysts
  • Automated parameter optimization of quantum-chemical models

Lisa Hetzel

Office: CH 62113
Email: lisa.hetzel@tum.de

Projects:

  • Development of grand-canonical embedding methods
  • Machine-learning potentials for electrocatalysis-relevant systems

Aladdin Elgendy

Office: CH 62115
Email: aladdin.elgendy@tum.de

Projects:

  • Embedding techniques for accurate electronic-structure modeling of electrocatalysts
  • Electrolyte-aware modeling of electrocatalysis under applied potential

Cara Kohler

Büro: CH 62111
Email: cara.kohler@tum.de

Projects:

  • Enantioselectivity in photocatalytic reactions
  • Chemical reaction networks

Ernest Hamzagic

Office: CH 62110
Email: ernest.hamzagic@tum.de

Projects:

  • Development of hybrid microsolvation models for accurate and efficient prediction of solvation thermodynamics

Lucas de Kam

Büro: CH 62115
Email: lucas.de.kam@tum.de

Projects:

  • Development of tight-binding methods for the simulation of electrochemical interfaces
  • Theory of electrochemical reactions and interfaces
  • Molecular dynamics with machine-learning interatomic potentials⁦

Research Assistants

Polina Igoshina

Email: polina.Igoshina@tum.de

Projects:

  • Automatic differentiation of electronic gradients

Laura Sofia Perico González

Email: sofia.perico@tum.de

Projects:

  • Kinetic modeling of catalytic reaction networks
  • Computational modeling of catalytic epoxidation with Fe–NHC catalysts
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