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Research
Latest papers
Analytic expressions for correlations in coarse-grained simple fluids.
The Journal of chemical physics · 2023 · senior author
Conservative Potentials for a Lattice-Mapped, Coarse-Grain Scheme with Fuzzy Switching Functions.
The journal of physical chemistry. A · 2022 · senior author
Conservative Potentials for a Lattice-Mapped Coarse-Grained Scheme.
The journal of physical chemistry. A · 2021 · senior author
Latest funding
- $96,000
Theory and Application of Coarse Graining
NSERC · 2021 · Principal investigator
- $100,000
Multiscale Theory and Simulation of Chemical Systems
NSERC · 2015 · Principal investigator
- $6,000,412
The Compute/Calcul Canada (CC)
NSERC · 2007 · Co-investigator
17 publications.
Analytic expressions for correlations in coarse-grained simple fluids.
Luo S, Thachuk M
Conservative Potentials for a Lattice-Mapped, Coarse-Grain Scheme with Fuzzy Switching Functions.
Luo S, Thachuk M
Conservative Potentials for a Lattice-Mapped Coarse-Grained Scheme.
Luo S, Thachuk M
Equations of motion for position-dependent coarse-grain mappings obtained with Mori-Zwanzig theory.
Lynn H, Thachuk M
A general, rotating, hard sphere model applied to the transport properties of a low density gas.
Meanwell M, Thachuk M
Relaxation of hot and massive tracers using numerical solutions of the Boltzmann equation.
Khurana S, Thachuk M
Controlling dissociation channels of gas-phase protein complexes using charge manipulation.
Fegan SK, Thachuk M
Kernels of the linear Boltzmann equation for spherical particles and rough hard sphere particles.
Khurana S, Thachuk M
A Charge Moving Algorithm for Molecular Dynamics Simulations of Gas-Phase Proteins.
Fegan SK, Thachuk M
Suitability of the MARTINI Force Field for Use with Gas-Phase Protein Complexes.
Fegan SK, Thachuk M
Theory and Application of Coarse Graining
Principal investigators: Thachuk, Mark
Keywords: coarse graining schemes; molecular dynamics; mori-zwanzig theory; machine learning; many-body potentials; solvent models; multiscale simulation; numerical method development; hydrodynamics; exact physical simulation
Multiscale Theory and Simulation of Chemical Systems
Principal investigators: Thachuk, Mark
The Compute/Calcul Canada (CC)
Principal investigators: Sénéchal, David
Dynamics of molecules and ions in the gas phase
Principal investigators: Thachuk, Mark
Dynamics of molecules and ions in electric fields
Principal investigators: Thachuk, Mark
Dynamics of molecules and ions in electric fields
Principal investigators: Thachuk, Mark
Computer workstation cluster for computationally intensive studies in theoretical chemistry
Principal investigators: Patey, Grenfell
Molecular dynamics of ions in intense laser fields and in drift tubes
Principal investigators: Thachuk, Mark
A server-type computer for investigating the molecular dynamics of ions in intense laser fields and in drift tubes
Principal investigators: Thachuk, Mark
From CIHR, NSERC and SSHRC funding decisions: CIHR since 2008, NSERC since 1991 and SSHRC since 1998, including their latest published competition results.
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