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gialev committed Feb 9, 2024
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Electronic Excitations and Molecular Dynamics
Theoretical Chemistry Lab
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Research group at the Science Institute and Faculty of Physical Sciences of the University of Iceland.
<span style="color: #808080; font-weight: bold;">Science Institute and Faculty of Physical Sciences University of Iceland </span>
We develop and apply novel computational methods based on density functional theory to model electronic
excitations in molecular and condensed-phase systems. The applications focus on photoactive
organic and transition metal compounds for solar energy conversion and photocatalysis. Using atomic scale
simulations of light-driven chemical dynamics, our goal is to bridge underlying mechanisms with direct observations
from ultrafast experiments conducted at synchrotrons and X-ray free electron lasers with our experimental
collaborators at the Technical University of Denmark.
Advancement of theory and methodology for atomic scale simulations, with broad ranging applications for chemistry and physical chemistry, reaction rate theory, adsorption spectroscopy, and magnetism, to name a few.
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11 changes: 3 additions & 8 deletions public/index.html
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<h1 class="hero-title">Electronic Excitations and Molecular Dynamics</h1>
<h1 class="hero-title">Theoretical Chemistry Lab</h1>



<div class="hero-lead"><p>Research group at the Science Institute and Faculty of Physical Sciences of the University of Iceland.</p>
<p>We develop and apply novel computational methods based on density functional theory to model electronic
excitations in molecular and condensed-phase systems. The applications focus on photoactive
organic and transition metal compounds for solar energy conversion and photocatalysis. Using atomic scale
simulations of light-driven chemical dynamics, our goal is to bridge underlying mechanisms with direct observations
from ultrafast experiments conducted at synchrotrons and X-ray free electron lasers with our experimental
collaborators at the Technical University of Denmark.</p>
<div class="hero-lead"><p><span style="color: #808080; font-weight: bold;">Science Institute and Faculty of Physical Sciences University of Iceland </span></p>
<p>Advancement of theory and methodology for atomic scale simulations, with broad ranging applications for chemistry and physical chemistry, reaction rate theory, adsorption spectroscopy, and magnetism, to name a few.</p>
</div>


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