Juliana Cuéllar-Zuquin
A5015564410- DNA and Nucleic Acid Chemistry
- Spectroscopy and Quantum Chemical Studies
- Advanced Chemical Physics Studies
- Machine Learning in Materials Science
- Bacteriophages and microbial interactions
- RNA and protein synthesis mechanisms
- Catalysis and Oxidation Reactions
- Molecular Junctions and Nanostructures
- Atmospheric Ozone and Climate
- Photosynthetic Processes and Mechanisms
- Free Radicals and Antioxidants
- Advanced biosensing and bioanalysis techniques
- Chemical Reactions and Mechanisms
- Advanced Photocatalysis Techniques
- Photoreceptor and optogenetics research
- Photodynamic Therapy Research Studies
- Atmospheric chemistry and aerosols
- Chemical Reaction Mechanisms
Universitat de València
2022-2024
Parc Científic de la Universitat de València
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...
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....
We characterize the photochemically relevant conical intersections between lowest-lying accessible electronic excited states of different DNA/RNA nucleobases using Cholesky decomposition-based complete active space self-consistent field (CASSCF) algorithms. benchmark two basis set contractions and several spaces for each nucleobase intersection type, measuring first time how size affects topographies in these systems potential implications may have toward their description photoinduced...
We characterise the photochemically relevant conical intersections between lowest-lying accessible electronic excited states of different DNA/RNA nucleobases using Cholesky decomposition-based complete active space selfconsistent field (CASSCF) algorithms. benchmark two basis set contractions and several spaces for each nucleobase intersection type, measuring first time how size affects topographies in these systems, potential implications may have towards their description photoinduced...
Tetroxane derivatives are interesting drugs for antileishmaniasis and antimalaric treatments. The gas-phase thermal decomposition of 3,6,-dimethyl-1,2,4,5-tetroxane (DMT) 3,3,6,6,-tetramethyl-1,2,4,5-tetroxane (acetone diperoxide (ACDP)) was studied at 493–543 K by direct gas chromatography means a flow reactor. reaction is produced in the injector chamber different temperatures. resulting kinetics Arrhenius equations were calculated both tetroxanes. Including parent compound series...
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....
We characterise the photochemically relevant conical intersections between lowest-lying accessible electronic excited states of different DNA/RNA nucleobases using Cholesky decomposition-based complete active space selfconsistent field (CASSCF) algorithms. benchmark two basis set contractions and several spaces for each nucleobase intersection type, measuring first time how size affects topographies in these systems, potential implications may have towards their description photoinduced...