Isabella C. D. Merritt
A5039774178- Spectroscopy and Quantum Chemical Studies
- Advanced Chemical Physics Studies
- Photochemistry and Electron Transfer Studies
- Machine Learning in Materials Science
- Photosynthetic Processes and Mechanisms
- Catalysis and Oxidation Reactions
- Porphyrin and Phthalocyanine Chemistry
- Laser-Matter Interactions and Applications
- Photochromic and Fluorescence Chemistry
- Photoreceptor and optogenetics research
Centre National de la Recherche Scientifique
2021-2023
Nantes Université
2021-2023
Chimie et Interdisciplinarité, Synthèse, Analyse, Modélisation
2021-2023
The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in stable branch package or via interfaces other packages. These span wide range topics computational and presented thematic sections: electronic structure theory, spectroscopy simulations, analytic gradients molecular optimizations, ab initio dynamics, new features. This report offers an overview chemical phenomena processes can...
Photochemical reactions are widely modeled using the popular trajectory surface hopping (TSH) method, an affordable mixed quantum-classical approximation to full quantum dynamics of system.TSH is able account for non-adiabatic effects ensemble trajectories, which propagated on a single potential energy at time and can hop from one electronic state another.The occurrences locations these hops typically determined coupling between states, be assessed in number ways.In this work, we benchmark...
Controlling matter with light has always been a great challenge, leading to the ever-expanding field of photochemistry. In addition, since first generation pulses attosecond (1 as = 10–18 s) duration, deal effort devoted observing and controlling electrons on their intrinsic time scale. Because short have large spectral bandwidth populating several electronically excited states in coherent manner, i.e., an electronic wavepacket. interference, such wavepacket new distribution implying...
The cis → trans photo-isomerisation of azobenzene, after excitation to the nπ* and ππ* states, is revisited theoretically using non-adiabatic dynamics simulations in order reproduce rationalize experimentally measured quantum yields.
Trajectory surface hopping (TSH) is a widely used mixed quantum-classical dynamics method that to simulate molecular with multiple electronic states. In TSH, time-derivative coupling employed propagate the coefficients and in way determine when state on which nuclear trajectory propagated switches. this work, we discuss nonadiabatic TSH algorithms employing curvature-driven approximation overlap-based time derivative couplings, report test calculations six photochemical reactions where...
Excited State Intramolecular Proton Transfer in pyrrol pyridine is theoretically investigated using non-adiabatic dynamics simulations. The photochemical process completely characterised: the reaction time, total yield and accessibility of conical intersection are evaluated. Finally, new mechanistic interpretation extracted: proton transfer this molecule shown to be driven by two complementary mechanisms.
In this article the recent developments of open-source OpenMolcas chemistry software environment, since spring 2020, are described, with main focus on novel functionalities that accessible in stable branch package and/or via interfaces other packages. These community span a wide range topics computational chemistry, and presented thematic sections associated electronic structure theory, spectroscopy simulations, analytic gradients molecular optimizations, ab initio dynamics, new features....