A5065187454- Spectroscopy and Quantum Chemical Studies
- Advanced Chemical Physics Studies
- Protein Structure and Dynamics
- Catalysis and Oxidation Reactions
- Phase Equilibria and Thermodynamics
- Molecular spectroscopy and chirality
- Carbon Dioxide Capture Technologies
- Material Dynamics and Properties
- Thermochemical Biomass Conversion Processes
- Adsorption, diffusion, and thermodynamic properties of materials
- Crystallography and molecular interactions
- Process Optimization and Integration
- Catalysts for Methane Reforming
- Various Chemistry Research Topics
- Thermodynamic properties of mixtures
- Advanced Thermodynamics and Statistical Mechanics
- CO2 Reduction Techniques and Catalysts
- Advanced Physical and Chemical Molecular Interactions
- Quantum, superfluid, helium dynamics
- Catalytic Processes in Materials Science
- Machine Learning in Materials Science
- Zeolite Catalysis and Synthesis
- Global Energy and Sustainability Research
- Mass Spectrometry Techniques and Applications
- nanoparticles nucleation surface interactions
McMaster University
2020-2024
University of Guelph
2016-2020
University of Alberta
2015
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...
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...
We present a methodology using fixed charge force fields for alchemical solvation free energy calculations which accounts the change in polarity that solute experiences as it transfers from gas-phase to condensed phase. update partial charges QM/MM snapshots, decoupling electric field appropriately when updating charges. also show how account cost of self-polarization. test our on 30 molecules ranging small polar large druglike molecules. use Minimum Basis Iterative Stockholder (MBIS),...
Vapor–liquid–liquid equilibrium (VLLE) during product recovery and separation after Fischer–Tropsch synthesis affects the efficiency of downstream processing. Proper prediction VLLE is necessary to improve this processing step in process; however, there little guidance on what thermodynamic models use. A similar problem presents itself processes related biomass conversion. The selection an appropriate model describe nonideal water–oxygenate–hydrocarbon mixtures was investigated. Cubic...
The incorporation of polarizability in classical force-field molecular simulations is an ongoing area research. We focus here on its application to hydration free energy organic molecules. In contrast computationally complex approaches involving the development explicitly polarizable force fields, we present herein a simple methodology for incorporating polarization into such using standard fixed-charge which call alchemically polarized charges (APolQ) method. APolQ employs alchemical change...
We describe a new algorithm for the molecular simulation of chemical reaction equilibria, which we call Reactive Kinetic Monte Carlo (ReKMC) algorithm. It is based on use equilibrium (eKMC) method (Ustinov et al., J. Colloid Interface Sci., 2012, 366, 216–223) to generate configurations in underlying nonreacting system and calculate species potentials at essentially zero marginal computational cost. consider detail typical case specified temperature, T pressure, P, but extensions other...
Explicit analytical expressions are presented for the density derivative, ∂gHS(R; ρ)/∂ρ, of Percus–Yevick approximation to hard-sphere radial distribution function R ≤ 6σ, where σ is diameter and ρ = (N/V)σ3 reduced density, N number particles V volume. A FORTRAN program provided implementation these which includes code calculation gHS(R; ρ) itself over this range. We also present incorporate within convenient numerical extrapolation both quantities past 6σ. Our numerically tested against...
<div><div>The incorporation of polarizability in classical force-field molecular simulations is an ongoing area research. We focus here on its application to hydration free energy organic molecules. In contrast computationally complex approaches involving the development explicitly polarizable force fields, we present herein a simple methodology for incorporating polarization into such using standard fixed-charge force-fields, which call Alchemically Polarized Charges (APolQ)...
We present a methodology using fixed charge force–fields for alchemical solvation free energy calculations which accounts the change in polarity that solute experiences as it transfers from gas-phase to condensed phase. update partial charges use QM/MM snapshots, decoupling electric field appropriately when updating charges. also show how account cost of self-polarization. test our on 30 molecules ranging small polar large drug–like molecules.We Minimum Basis Iterative Stockholder (MBIS),...
<div>We present a methodology using fixed charge force-fields for alchemical solvation free energy calculations which accounts the change in polarity that solute experiences as it transfers from gas-phase to condensed phase. We update partial charges QM/MM snapshots, decoupling electric field appropriately when updating charges. also show how account cost of self-polarization. test our on 30 molecules ranging small polar large drug-like molecules. use Minimum Basis Iterative...
We present an algorithm to calculate hydration free energies in explicit solvent that incorporates polarization of the solute molecule conjunction with use a classical fixed--charge force field. The goal is improve accuracy over alternative approach developing polarizable field adjustable parameters. incorporate by implementing on--the--fly periodic updating solute's partial charges during standard molecular dynamics (MD) alchemical change simulation mixed QM/MM calculations. decouple...
The incorporation of polarizability in classical force-field molecular simulations is an ongoing area research. We focus here on its application to hydration free energy organic molecules. In contrast computationally complex approaches involving the development explicitly polarizable force fields, we present herein a simple methodology for incorporating polarization into such using standard fixed--charge force-fields, which call Alchemically Polarized Charges (APolQ) method. APolQ employs...
The incorporation of polarizability in classical force-field molecular simulations is an ongoing area research. We focus here on its application to hydration free energy organic molecules. In contrast computationally complex approaches involving the development explicitly polarizable force fields, we present herein a simple methodology for incorporating polarization into such using standard fixed-charge force-fields, which call Alchemically Polarized Charges (APolQ) method. APolQ employs...
We present a methodology using fixed charge force-fields for alchemical solvation free energy calculations which accounts the change in polarity that solute experiences as it transfers from gas-phase to condensed phase. update partial charges QM/MM snapshots, decoupling electric field appropriately when updating charges. also show how account cost of self-polarization. test our on 30 molecules ranging small polar large drug-like molecules. use Minimum Basis Iterative Stockholder (MBIS),...