Academics

Jim Mazzuca

Title

Associate Professor

Discipline

Chemistry

Educational Background

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

Ph.D. University of South Carolina (2014)

Rank

Associate 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, A. R. Downing, and C. Potter.  Empirically Corrected Electronic Structure Calculations Applied to the Enthalpy of Combustion Physical Chemistry Laboratory.  J. Chem. Educ. 96, 1165-1170, 2019.

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:

James W. Mazzuca.  Computing Quantum Effects of Nuclei in Biological Systems and Nanomaterials in a Way that is Meaningful to Undergraduate Students.  ACS Spring 2020 National Meeting and Expo.

Margaret C. Hanna, Shaylee Seymour, and James W. Mazzuca. Hydrogen Tunneling in the Deamination of Cytosine and Adenine.  ACS Spring 2020 National Meeting and Expo.

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

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

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

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

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

Jacob Blazejewski, Chase Schltz, James W. Mazzuca.  The Effect of Isotopic Substitution on Quantum Proton Transfer Across Short Water Bridges in Biological Systems.  APS March Meeting 2015.

Krystle Reiss, Abigail Wise, James W. Mazzuca.  Proton transfer along water bridges in biological systems with density-functional tight-binding. APS March Meeting 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.