A5068922138- Spectroscopy and Quantum Chemical Studies
- Physics of Superconductivity and Magnetism
- Neural Networks and Applications
- Spectroscopy and Laser Applications
- Model Reduction and Neural Networks
- Machine Learning in Materials Science
- Spectroscopy Techniques in Biomedical and Chemical Research
- Computational Physics and Python Applications
- SAS software applications and methods
- Water Quality Monitoring and Analysis
- Magnetic properties of thin films
- Photochemistry and Electron Transfer Studies
- Spectral Theory in Mathematical Physics
- Quantum and electron transport phenomena
- Atomic and Subatomic Physics Research
- Protein Structure and Dynamics
- Molecular spectroscopy and chirality
- Mass Spectrometry Techniques and Applications
UiT The Arctic University of Norway
2020-2021
Centre for Arctic Gas Hydrate, Environment and Climate
2020
The Dalton Project provides a uniform platform access to the underlying full-fledged quantum chemistry codes and LSDalton as well PyFraME package for automatized fragmentation parameterization of complex molecular environments. is written in Python defines means library communication interaction. Intermediate data such integrals are exposed made accessible user form NumPy arrays, resulting extracted, analyzed, visualized. Complex computational protocols that may, instance, arise due need...
We present a fully analytic approach to calculate infrared (IR) and Raman spectra of molecules embedded in complex molecular environments modeled using the fragment-based polarizable embedding (PE) model. provide theory for calculation second-order geometric derivatives energies first-order electric dipole moments dipole–dipole polarizabilities within PE The are implemented general open-ended response framework, thus allowing an extension higher-order derivatives. embedding-potential...