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2019

Unke, Oliver Thorsten. Potential energy surfaces: from force fields to neural networks. 2019, Doctoral Thesis, University of Basel, Faculty of Science.

2018

Das, Akshaya Kumar. Molecular interpretation of the structure, dynamics and reactivity of metal complexes and enzymes. 2018, Doctoral Thesis, University of Basel, Faculty of Science.

Xu, Zhen-Hao. Atomistic simulations of proton transport in the gas and condensed phases : spectroscopy, reaction kinetics and grotthuss mechanism. 2018, Doctoral Thesis, University of Basel, Faculty of Science.

2017

Chang, Kuang-Yu Samuel. Exploring chemical space using perturbation theory. 2017, Doctoral Thesis, University of Basel, Faculty of Science.

2016

Rösch, Daniel. Reactive collisions with conformationally controlled molecules. 2016, Doctoral Thesis, University of Basel, Faculty of Science.

Hardy, François-Xavier. Gas-phase electronic spectroscopy of cold molecular cations of astrophysical interest. 2016, Doctoral Thesis, University of Basel, Faculty of Science.

Hédin, Florent Henri René. Development and application of accurate molecular mechanics sampling methods : from atomic clusters to protein tetramers. 2016, Doctoral Thesis, University of Basel, Faculty of Science.

2015

Soloviov, Maksym. Atomistic simulations of the reactive processes in the heme-containing proteins. 2015, Doctoral Thesis, University of Basel, Faculty of Science.

2014

Hofmann, Franziska D.. Atomistic simulations of transition metal catalyzed reactions using specialized force fields and quantum mechanical methods. 2014, Doctoral Thesis, University of Basel, Faculty of Science.

Garkusha, Iryna. Electronic spectroscopy of mass-selected protonated polycyclic aromatic hydrocarbons in neon matrices. 2014, Doctoral Thesis, University of Basel, Faculty of Science.

Yosa, Juvenal. Atomistic simulations of reactive processes from gas to condensed phase. 2014, Doctoral Thesis, University of Basel, Faculty of Science.

Gupta, Prashant Kumar. Computational exploration of water structure and dynamics at heterogeneous interfaces. 2014, Doctoral Thesis, University of Basel, Faculty of Science.

2013

Schmid, Maurus Hans. Computational modelling of metal-mediated protein-ligand interactions. 2013, Doctoral Thesis, University of Basel, Faculty of Science.

Schmidt, Tobias Benjamin. Computational approaches for investigating protein-ligand interactions - towards an in-depth understanding of the dengue virus methyltransferase. 2013, Doctoral Thesis, University of Basel, Faculty of Science.

Zhang, Lixian. Computational characterization of dimerization and ligand binding in biological systems. 2013, Doctoral Thesis, University of Basel, Faculty of Science.

2012

Nagy, Adam. Electronic spectroscopy of open-chain and aromatic hydrocarbon cations in neon matrices. 2012, Doctoral Thesis, University of Basel, Faculty of Science.

2011

Lutz, Stephan Alexander. Computational investigation of conformational and spectroscopic substates in neuroglobin. 2011, Doctoral Thesis, University of Basel, Faculty of Science.

Huang, Jing. Proton transfer and hydrogen bonding in chemical and biological systems : a force field approach. 2011, Doctoral Thesis, University of Basel, Faculty of Science.

2010

Thorsteinsdottir, Holmfridur B.. Computational analysis of protein-ligand binding : from single continuous trajectories to multiple parallel simulations. 2010, Doctoral Thesis, University of Basel, Faculty of Science.

2009

Plattner, Nuria Selina. Distributed multipole moments in atomistic force fields. implementation and applications. 2009, Doctoral Thesis, University of Basel, Faculty of Science.

Schmid, Franziska F.-F.. Protein allostery. computational characterization of diguanylate cyclase PleD. 2009, Doctoral Thesis, University of Basel, Faculty of Science.

2008

Shnitko, Ivan G.. Absorption spectroscopy of carbon and sulfur chains in 6 K neon matrices. 2008, Doctoral Thesis, University of Basel, Faculty of Science.

Chasovskikh, Egor A.. Electronic spectroscopy of metal terminated carbon chains. 2008, Doctoral Thesis, University of Basel, Faculty of Science.

Lubkoll, Jana. Mimikry von Polyketid Synthasen mit Organokatalysatoren. rationales Design und kombinatorisches Screening. 2008, Doctoral Thesis, University of Basel, Faculty of Science.

2007

Tsintsarska, Stefka. Molecular dynamics of bimolecular reactions : the equilibrium constant of dimerisation of carbon dioxide : rebinding molecular dynamics of nitric oxide to the V68F myoglobin mutant. 2007, Doctoral Thesis, University of Basel, Faculty of Science.

2006

Lammers, Sven. Simulations of proton transfer processes using reactive force fields. 2006, Doctoral Thesis, University of Basel, Faculty of Science.

2005

Bratschi, Christoph. Phase equilibria and critical properties of carbon dioxide obtained by molecular dynamics simulations. 2005, Doctoral Thesis, University of Basel, Faculty of Science.

Ivan, Stanislav. Elucidation of chemical phenomena by means of computational chemistry. 2005, Doctoral Thesis, University of Basel, Faculty of Science.

2004

Stoenescu, Roxana. Asymmetric amphiphilic triblock copolymers : synthesis, characterization and self-assembly. 2004, Doctoral Thesis, University of Basel, Faculty of Science.