A5098486950- Crystallography and molecular interactions
- Various Chemistry Research Topics
- Advanced Chemical Physics Studies
- Synthesis and characterization of novel inorganic/organometallic compounds
- Protein Structure and Dynamics
- Mass Spectrometry Techniques and Applications
- Quasicrystal Structures and Properties
- Metal-Organic Frameworks: Synthesis and Applications
- History and advancements in chemistry
- Coordination Chemistry and Organometallics
Queen's University
2022-2025
GBasis is a free and open-source Python library for molecular property computations based on Gaussian basis functions in quantum chemistry. Specifically, allows one to evaluate expanded (including orbitals, electron density, reduced density matrices) compute functionals of (overlap integrals, one-electron two-electron integrals). Unique features include supporting evaluation analytical integration arbitrary-order derivatives the (matrices), computation broad range (screened) Coulomb...
We introduce the general mathematical framework of variational Hirshfeld partitioning, wherein best possible approximation to a molecule's electron density is obtained by minimizing
AtomDB is a free and open-source Python library for accessing manipulating neutral charged atomic species their promolecular properties. It serves as computational toolset, operating on an accompanying "extended periodic table" database, with experimental data covering wide range of charges multiplicities. includes facilities computing promolecules: local properties, constructed from the corresponding densities, scalar computed both taking into account whether properties are extensive or...
We develop a variational procedure for the iterative Hirshfeld (HI) partitioning scheme. The main practical advantage of having framework is that it provides formal and straightforward approach imposing constraints (e.g., fixed charges on certain atoms or molecular fragments) when computing HI their properties. Unlike many other variants scheme, do not arise naturally from information-theoretic framework, but only as reverse-engineered construction objective function. However, we use quite...