Theses

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 Computational Chemistry with Stochastic and Artificial Intelligence Approaches

J. Villard / U. Röthlisberger (Dir.)  

Lausanne, EPFL, 2023. 

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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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Computational Studies for the Design of Metalloenzyme Mimics

G. Frisari / U. Röthlisberger (Dir.)  

Lausanne, EPFL, 2023. 

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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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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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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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Reprogramming the B1 Domain of Streptococcal Protein G (GB1) : A Joint Theoretical and Experimental Investigation

E. Bozkurt / U. Röthlisberger (Dir.)  

Lausanne, EPFL, 2018. 

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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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Computational Investigation of Intracellular Signalling Cascades : from G-Protein-Coupled Receptors to Adenylyl Cyclase

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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Computational Studies of Redox-Active Chemical and Biological Systems

P. Diamantis / U. Röthlisberger (Dir.)  

Lausanne, EPFL, 2014. 

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Capturing Non-local Effects in Kohn-Sham Density Functional Theory : Dispersion and Charge Transfer Phenomena

A. Laktionov / U. Röthlisberger (Dir.)  

Lausanne, EPFL, 2014. 

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Approaches to Increase the Accuracy of Molecular Dynamics Simulations : From Classical to Tight Binding and First Principles Methods

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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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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Exploring G-Protein Coupled Receptor Activation with Multiscale Molecular Simulations

S. Vanni / U. Röthlisberger (Dir.)  

Lausanne, EPFL, 2011. 

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