Theses ‒ LCBC ‐ EPFL

Computational Studies on the Stability of Organic-Inorganic Hybrid Halide Lead Perovskites

M. Dankl / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2024.

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Advancing first principle-based molecular dynamics of biological systems with machine learning

F. L. Mouvet / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2023.

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Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

J. Villard / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2023.

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Computational Studies for the Design of Metalloenzyme Mimics

G. Frisari / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2023.

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Computational Studies of the Proton-Coupled Metal Ion Transport in the SLC11/NRAMP Family of Transporters

M. L. Merlini / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2022.

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Molecular dynamics simulations of nucleation and phase transition in halide perovskites

P. Ahlawat / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2022.

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Interfacial Effects in Hybrid Perovskite Solar Cells : Insights from First Principles Studies

F. Jahanbakhshi / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2021.

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Computational characterisation of the selectivity and binding mode of mono- and binuclear transition metal based anticancer compounds

T. E. A. von Erlach / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2020.

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Computational studies of the structural and optical properties of organic-inorganic lead halide perovskites.

A. Boziki / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2019.

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Applications of Artificial Intelligence to Computational Chemistry

N. J. Browning / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2019.

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Improving Performance and Accuracy of Hybrid-Functional Based Molecular Dynamics in Plane Waves

M. P. Bircher / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2018.

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Reprogramming the B1 Domain of Streptococcal Protein G (GB1)

E. Bozkurt / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2018.

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Computational Investigation of Intracellular Signalling Cascades

S. C. van Keulen / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2017.

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Computational studies for the characterization and design of dye sensitized solar cells (DSSCs) with improved efficiencies

N. Ashari Astani / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2015.

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Capturing Non-local Effects in Kohn-Sham Density Functional Theory

A. Laktionov / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2014.

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Computational Studies of Redox-Active Chemical and Biological Systems

P. Diamantis / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2014.

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A Classical and Quantum Trajectory Description of Nonadiabatic Dynamics within Time-Dependent Density Functional Theory

B. Curchod / I. Tavernelli; U. Röthlisberger (Dir.)

Lausanne, EPFL, 2013.

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Approaches to Increase the Accuracy of Molecular Dynamics Simulations

M. Dömer / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2013.

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Understanding Evolutionary Strategies of Enzymes and Exploiting them for Biomimetic Purposes

E. C. Brunk / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2013.

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Exploring G-Protein Coupled Receptor Activation with Multiscale Molecular Simulations

S. Vanni / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2011.

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Photophysics and Photochemistry from First Principles

M. Guglielmi / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2010.

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Molecular Dynamics Simulations of a Lesion in DNA: Autocatalytic or Enzymatic Repair and Formation of Thymine Dimer

F. Masson / J. Hutter; U. Rothlisberger (Dir.)

University of Zurich, 2008.

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Development of a non-adiabatic ab initio molecular dynamics method and its application to photodynamical processes

E. M. Tapavicza / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2008.

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Solute energy based REMD

P. Baillod / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2008.

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Atom-centered potentials for describing London dispersion forces in density functional theory

-C. Lin / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2008.

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In silico DNA-binding and rational design of ruthenium-arene anticancer drugs

C. Gossens / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2007.

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Tools to study molecules in high electric fields

D. Bucher / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2006.

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On the structural stability of the free and metal-loaded c-terminal domain of the prion protein

M. C. Colombo / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2006.

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Atom centered potentials for the description and the design of chemical compounds within density functional theory

O. A. v. Lilienfeld-Toal / U. Röthlisberger (Dir.)

Lausanne, EPFL, 2005.

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