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Computational Studies of Redox-Active Chemical and Biological Systems

Polydefkis Diamantis
2014
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Polydefkis Diamantis
2014
Theses

Source officielle

Publications associées (6)

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https://infoscience.epfl.ch/entities/publication/80b0ef1d-c5b2-42c7-9d0c-040dfa6afafc

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Publications associées (6)

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Applications of Artificial Intelligence to Computational Chemistry

Nicholas John Browning

The calculation of the electronic structure of chemical systems, necessitates computationally expensive approximations to the time-independent electronic Schrödinger equation in order to yield static properties in good agreement with experimental results. ...

EPFL2019

Characterization at the Atomistic Level of Defective Structures in Complex Materials : A Theoretical Study

Piyush Agrawal

Defects are key to enhance or deploy particular materials properties. In this thesis I present analyses of the impact of defects on the electronic structure of materials using combined experimental and theoretical Electron energy loss spectroscopy (EELS) i ...

EPFL2017

What Singles Out the G[8-5]C Intrastrand DNA Cross-Link? Mechanistic and Structural Insights from Quantum Mechanics/Molecular Mechanics Simulations

Naturally occurring intrastrand oxidative crosslink lesions have proven to be a potent source of endogenous DNA damage. Among the variety of lesions that can be formed and have been identified, G[8-5]C damage (in which the C8 atom of a guanine is covalentl ...

Amer Chemical Soc2013