A5032595492- Advanced Chemical Physics Studies
- Computational Drug Discovery Methods
- Machine Learning in Materials Science
- Crystallography and molecular interactions
- Spectroscopy and Quantum Chemical Studies
- Chemical Thermodynamics and Molecular Structure
- Various Chemistry Research Topics
- Free Radicals and Antioxidants
- History and advancements in chemistry
- Molecular spectroscopy and chirality
- Advanced Physical and Chemical Molecular Interactions
- Molecular Junctions and Nanostructures
- Combustion and flame dynamics
- Metabolomics and Mass Spectrometry Studies
- Protein Structure and Dynamics
- Organic Chemistry Cycloaddition Reactions
- Chemistry and Chemical Engineering
- Catalysis and Oxidation Reactions
- Statistical Mechanics and Entropy
- Thermal and Kinetic Analysis
- Nonlinear Optical Materials Research
- Crystallization and Solubility Studies
- Quantum Mechanics and Non-Hermitian Physics
- Inorganic and Organometallic Chemistry
- Advanced Combustion Engine Technologies
Queen's University
2019-2025
Ghent University
2016-2023
University of California, Berkeley
2020-2022
McMaster University
2012-2019
University of Luxembourg
2018-2019
Shahid Beheshti University
2010
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad atoms-in-molecules (AIM) methods. More advanced have also been proposed, using distributed nature electron cloud atomic multipoles. In this work, an electrostatic force field is defined through concise approximation density, for which interaction trivially evaluated. This approximate "pro-density" expanded minimal basis atom-centered s-type...
We report a new deep learning message passing network that takes inspiration from Newton's equations of motion to learn interatomic potentials and forces.
We extend the traditional conceptual density functional theory (CDFT) to matrix (CDMFT) by replacing external potential v(r) one-electron integral hrs in energy functional. This approach provides a new path for investigating intrinsic bond properties such as reactivity. The derivation of Fukui matrix, i.e., derivative P with respect number electrons N, is elucidated, and result illustrated case study on H2O. shown play crucial role quantifying changes strength electron removal or addition...
Many population analysis methods are based on the precept that molecules should be built from fragments (typically atoms) maximally resemble isolated fragment. The resulting molecular building blocks intuitive (because they well-understood systems) and transferable if two both an fragment, necessarily each other). Information theory is one way to measure deviation between their counterparts, it a lends itself interpretation. For example, can analyze relative importance of electron transfer...
The paper collects the answers of authors to following questions: Is lack precision in definition many chemical concepts one reasons for coexistence partition schemes? Does adoption a given scheme imply set more precise definitions underlying concepts? How can use results improve clarity Are schemes subject scientific Darwinism? If so, what is influence community's sociological pressure "natural selection" process? To extent does/can/should investigated systems choice particular scheme? Do...
Accurate potential energy models of proteins must describe the many different types noncovalent interactions that contribute to a protein's stability and structure. Pi–pi contacts are ubiquitous structural motifs in all proteins, occurring between aromatic nonaromatic residues play nontrivial role protein folding formation biomolecular condensates. Guided by geometric criterion for isolating pi–pi from classical molecular dynamics simulations we use quantum mechanical decomposition analysis...
HORTON is a free and open-source electronic-structure package written primarily in Python 3 with some underlying C++ components. While HORTON's development has been mainly directed by the research interests of its leading contributing groups, it designed to be easily modified, extended, used other developers quantum chemistry methods or post-processing techniques. Most importantly, adheres modern principles software development, including modularity, readability, flexibility, comprehensive...
Grid is a free and open-source Python library for constructing numerical grids to integrate, interpolate, differentiate functions (e.g., molecular properties), with strong emphasis on facilitating these operations in computational chemistry conceptual density functional theory. Although designed, maintained, released as stand-alone library, was originally developed integration, interpolation, solving the Poisson equation HORTON ChemTools packages. designed be easy use, extend, maintain; this...
Significance The empirically observed transferability of functional groups is shown to follow from Kohn’s nearsightedness principle for electron density. To show this, we analytically calculated and analyzed the softness kernel molecules. relevance this work touches on physics (the principle), molecular chemistry materials science (chemical similarity), computer (machine-learning approaches pharmaceutical design).
We present benchmark values for the electronic chemical potential and hardness from reference data ionization potentials electron affinities.
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...
Thirty years ago, Parr and Yang postulated that favorable chemical processes are associated with large changes in the electronic potential or, equivalently, electronegativity. They called this "|Δμ| big is good" rule noted if could be justified, then it "would constitute a validation of frontier theory from first principles." We provide simple insightful justification for rule, special emphasis on electron-transfer reactions. Furthermore, we show implies Pearson's hard/soft acid/base...
When one defines the energy of a molecule with noninteger number electrons by interpolation values for integer-charged states, interpolated electron density, Fukui function, and higher-order derivatives density are generally not normalized correctly. The necessary sufficient condition consistent models is that corresponding correctly to electrons. A necessary, but sufficient, correct normalization interpolant be linear function reference energies. Consistent this general rule, polynomial...
In the first paper of this series, authors derived an expression for interaction energy between two reagents in terms chemical reactivity indicators that can be from density functional perturbation theory. While negative energies explain reactivity, is often more simply explained using "|dμ| big good" rule or maximum hardness principle. Expressions change potential (μ) and when interact are derived. A partial justification principle appear reappear hardness, but with opposite sign.
CuGBasis is a free and open-source CUDA®/Python library for efficient computation of scalar, vector, matrix quantities crucial the post-processing electronic structure calculations. integrates high-performance Graphical Processing Unit (GPU) computing with ease flexibility Python programming, making it compatible vast ecosystem libraries. We showcase its utility as demonstrate seamless interoperability existing software to gain chemical insight from quantum chemistry Leveraging...
We introduce the general mathematical framework of variational Hirshfeld partitioning, wherein best possible approximation to a molecule's electron density is obtained by minimizing
Abstract IOData is a free and open‐source Python library for parsing, storing, converting various file formats commonly used by quantum chemistry, molecular dynamics, plane‐wave density‐functional‐theory software programs. In addition, supports flexible framework generating input files packages. While designed released stand‐alone use, its original purpose was to facilitate the interoperability of modules in HORTON ChemTools packages with external (third‐party) chemistry solid‐state be easy...
The generation of reference data for deep learning models is challenging reactive systems, and more so combustion reactions due to the extreme conditions that create radical species alternative spin states during process. Here, we extend intrinsic reaction coordinate (IRC) calculations with ab initio MD simulations normal mode displacement extensively cover potential energy surface 19 channels hydrogen combustion. A total ∼290,000 energies ∼1,270,000 nuclear force vectors are evaluated a...
The linear response kernel also referred to as function (LRF) in the framework of conceptual density functional theory has gained tremendous success time-dependent theory. Comparatively less attention been devoted LRF from a chemical reactivity perspective its time- or frequency-independent context, although it recently used qualitatively describe electron delocalization, (anti-)aromaticity, inductive and mesomeric effects, etc. Despite these successes, which were obtained by approximating...
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...