Assistant Professor in Chemistry (August 2020)

Keywords: Theoretical Chemistry, Computational Materials Chemistry, Quantum Science

Current contact:

Research Interests:

We create and apply theoretical methods/models to diverse areas of chemistry, with a focus on materials chemistry. Subfields of interest are nonlinear spectroscopy, catalysis, material interfaces, strong correlation, and electron-spin dynamics. Based on quantum mechanical principles and our DFT (density functional theory) methods, domain separated DFT and second linear response time-dependent DFT, we are currently developing electronic structure algorithms for the computation of multi-photon processes in molecules (e.g., interaction with quantum light), the accurate prediction of transition state energy barriers (which has been challenging for standard DFT techniques), and the understanding of molecule-surface/nanoparticle interactions. Our research strongly overlaps with the fields of quantum computing, computation at the nanoscale, machine learning, and statistical mechanics/thermodynamics. Our studies in materials chemistry involve the creative and efficient use of high-performance computing to predict electronic and optical phenomena in semiconductors, of any dimensionality. We are usually interested in materials/systems that are relevant to cutting-edge experiments.

Selected publications:

(for more visit

MA Mosquera, B Fu, K Kohlstedt, GC Schatz, MA Ratner, “Wavefunctions, Density Functionals, and Artificial Intelligence for Energy and Materials Research: Future Prospects and Challenges”, ACS Energy Letters3, 155 (2018)

MA Mosquera, LO Jones, CH Borca, MA Ratner, GC Schatz, “Domain Separation in Density Functional Theory”, Journal of Physical Chemistry A123, 4785 (2019) 

MA Mosquera, NE Jackson, T Fauvell, MSJ Kelley, LX Chen, GC Schatz, MA Ratner, “Exciton Absorption Spectra by Linear Response Methods: Application to Conjugated Polymers”, Journal of the American Chemical Society 139, 3728 (2017)

LO Jones, MA Mosquera, B Fu, GC Schatz, TJ Marks, MA Ratner, “Quantum Interference and Substantial Properties Tuning in Conjugated Z-Ortho-Regio-Resistive Organic (ZORRO) Junctions”, Nano Letters19, 8956 (2019)

LO Jones, MA Mosquera, B Fu, GC Schatz, MA Ratner, TJ Marks, “Germanium Fluoride Nanocages as Optically Transparent n-Type Materials and their Endohedral Metallofullerene Derivatives”, Journal of the American Chemical Society141, 1672 (2019)

MA Mosquera, D Jensen, and A Wasserman, “Fragment-based Time-dependent Density Functional Theory”, Physical Review Letters 111, 023001 (2013)

MA Mosquera and A Wasserman, “Integer Discontinuity of Density-functional Theory”, Physical Review A 49, 052506 (2014)

MA Mosquera, MA Ratner, GC Schatz, “Locally Coupled Open Subsystems: A Formalism for Affordable Electronic Structure Calculations Featuring Fractional Charges and Size Consistency”, Journal of Chemical Physics149, 034105 (2018)

MA Mosquera, “Support for the Existence of Invertible Maps Between Electronic Densities and Non-Analytic 1-Body External Potentials in Non-Relativistic Time-Dependent Quantum Mechanics”, Journal of Chemical Physics147, 134110 (2017)