Academics

Jim Mazzuca

Title

Assistant Professor

Discipline

Chemistry

Educational Background

B.A. Saint Mary’s University of Minnesota (2009)

Ph.D. University of South Carolina (2014)

Rank

Assistant Professor

My career at Alma began in

2014

I'm an expert in

Physical Chemistry

My expertise:

My research focuses primarily on charge transport in biological systems and nanomaterials.  Very small things, such as atoms, tend to behave more like waves than particles when they are observed on a very small scale.  We are currently exploring how these wave-like (quantum) properties of light nuclei influence the rate of charge transfer in these systems.  We construct models which can compute physical properties of these systems and then use powerful computers to perform calculations that help us understand how these systems operate.

Signature course(s):

CHM 331 Chemical Thermodynamics, CHM 332 Quantum Chemistry

Recent publications:

J. W. Mazzuca and N. K. Haut.  Theoretical description of quantum mechanical permeation of graphene membranes by charged hydrogen isotopes.  J. Chem. Phys. 148, 224301, 2018.

J. W. Mazzuca and C. P. Schultz.  Quantum Mechanical Enhancement of Rate Constants and Kinetic Isotope Effects for Water-Mediated Proton Transfer in a Model Biological System.  J. Phys. Chem. A. 121, 819−826, 2017.

J. W. Mazzuca, S. Garashchuk, and J. Jakowski. The effect of local substrate motion on quantum hydrogen transfer in soybean lipoxygenase-1 modeled with QTES-DFTB dynamics. Chem. Phys. Lett. 613:104-109, 2014.

L. Wang, J. W. Mazzuca, S. Garashchuk, and J. Jakowski. The hybrid Quantum Trajectory/Electronic Structure DFTB-based approach to Molecular Dynamics. XSEDE14 Annual Conference. 2014.

S. Garashchuk, Bing Gu, and J. Mazzuca. Calculation of reaction rate constants in a double-well potential. J. Theor. Chem. 2014:240491, 2014.

M. F. Geer, J. Mazzuca, M. D. Smith, and L. S. Shimizu. Strong, short halogen bonding from the co-crystallization of pyridyl bis-urea macrocycles with iodo perfluorocarbons. Cryst. Eng. Comm. 15:9923-9929, 2013.

S. Garashchuk, V. Dixit, Bing Gu, and J. Mazzuca. The Schrodinger equation with friction from the quantum trajectory perspective. J. Chem. Phys. 138:054107, 2013.

J. Mazzuca, S. Garashchuk, and J. Jakowski. Description of proton transfer in soybean lipoxygenase-1 employing approximate quantum trajectory dynamics. Chem. Phys. Lett. 542:153-158, 2012.

S. Garashchuk, J. Mazzuca, and T. Vazhappilly. Efficient quantum trajectory representation of wave functions evolving in imaginary time. J. Chem. Phys. 135:034104, 2011.

Recent presentations:

Including Quantum Effects in Proton Transfer Reactions in Biomolecules and
Nanomaterials with RPMD Rate Constant Calculations
by James W. Mazzuca, Nathaniel K. Haut, and Chase P. Schultz.  Midwest Theoretical Chemistry Conference 2018.

Modeling Quantum Effects on Metabolism Rate in Deuterated Drugs by Chase P. Schultz and James W. Mazzuca.  ACS March Meeting 2018.

Rupture of a graphene membrane under an electric field using DFTB by Krystle Reiss, Jacek Jakowski, and James W. Mazzuca.  ACS March Meeting 2016.

Potential energy surface calculations for biological water bridge proton transfer systems by Chase Schultz and James W. Mazzuca. ACS March Meeting 2016.

Density functional tight binding with ScaLAPACK for efficient electronic structure calculations by Jacob Blazejewski, Jacek Jakowski, and James W. Mazzuca.  ACS March Meeting 2016.

The Effect of Isotopic Substitution on Quantum Proton Transfer Across Short Water Bridges in Biological Systems.  Authors: Jacob Blazejewski, Chase Schltz, James W. Mazzuca.  Presented at the national APS conference in San Antonio, TX in Mar 2015.

Proton transfer along water bridges in biological systems with density-functional tight-binding. Authors: Krystle Reiss, Abigail Wise, James W. Mazzuca. Presented at the national APS conference in San Antonio, TX in Mar 2015.

Recent grants:

James W. Mazzuca.  Quantum effects of proton transfer in biological systems.  Blue Waters Student Internship program (BWSIP) and compute allocation grant.  $5000 and 640,000 compute hours on the NSF Blue Waters supercomputer.  2016.