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Understanding Evolutionary Strategies of Enzymes and Exploiting them for Biomimetic Purposes

Elizabeth Claire Brunk
2013
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Elizabeth Claire Brunk
2013
Theses

Official source

Related publications (11)

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Related publications (11)

Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics

Yeha Lee

Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical or photochemical problem, selecting the most suitable th ...

AMER CHEMICAL SOC2025

Non-Resonant Magnetic X-ray Scattering as a Probe of Ultrafast Molecular Spin-State Dynamics: An Ab Initio Theory

Zhaoheng Guo

With the advancement of high harmonic generation and X-ray free-electron lasers (XFELs) to the attosecond domain, the studies of the ultrafast electron and spin dynamics became possible. Yet, the methods for efficient control and measurement of the quantum ...

AMER CHEMICAL SOC2025

Integrating symmetry and physical constraints into atomic-scale machine learning

Jigyasa Nigam

Over the past decade, computational atomistic modeling, driven by machine learning (ML), has become indispensable to scientific endeavors, improving our understanding and accelerating the search for compounds with enhanced properties. Traditional atomistic ...

EPFL2024