Maricris Mayes


, PhD

Associate Professor

Chemistry & Biochemistry



2007Michigan State University PhD Chemistry
2000Mindanao State University-Iligan Institute of TechnologyBS Chemistry


  • Physical Chemistry (lecture and lab)
  • Mathematical Methods in Physical Science
  • Computer Methods in Biochemistry and Bioinformatics
  • Chemistry Research Capstone
  • Quantum Chemistry & Electronic Structure Methods




Research awards

  • $ 330,643 awarded by National Science Foundation for Collaborative Research: Designing Solid Boosters and Electrolytes for Redox-Targeting Flow Batteries
  • $ 466,035 awarded by Office of Naval Research for UMassD MUST III: Durability and Performance of Flow Batteries for Applications in Marine and Undersea Technology
  • $ 650,000 awarded by National Science Foundation for Implementation of a Contextualized Computing Pedagogy in STEM Core Courses and Its Impact on Undergraduate Student Academic Success, Retention, and Graduation
  • $ 165,431 awarded by Office of Naval Research for UMassD MUST I: Toward High-Power/High-Energy Flow Batteries for Applications in Unmanned Undersea Vehicles: Overcoming Fundamental Obstacles with a Bio-Inspired Active Material Scaffold


Research interests

  • Quantum Chemistry
  • Computational Chemistry and Material Science
  • Machine Learning in Chemistry
  • Self-Assembly of Materials
  • Photochemistry

Maricris Mayes is currently an Associate Professor at the Department of Chemistry and Biochemistry at the University of Massachusetts. Dr. Mayes is an expert in the broad area of theoretical and computational chemistry. She has a strong background in electronic structure theory, where she contributed by developing new generations of coupled-cluster methods in which information about higher-order electron correlation effects was obtained from multireference many-body perturbation theory. She has extensive experience in large-scale computing and fragmentation methods while working at Argonne Leadership Computing Facility, using and benchmarking one of the world’s largest supercomputer for large-scale, fully quantum, and molecular dynamics calculations. She had also worked on studies of electron impact and photodissociation dynamics of methane using nonadiabatic trajectory surface hopping approaches as well as studies of the mechanical and optical properties of carbon nanotubes.

The Mayes research group is a computational chemistry and material science research group that focuses on developing and applying ab initio electronic structure methods and simulations to solve challenging problems related to energy and human health. Our research efforts are highly interdisciplinary and span quantum chemistry method and algorithmic development, molecular and reaction dynamics, computational organic chemistry and material science, and high-performance and large-scale computing. Specific projects that are currently underway include computational study of electrolytes for battery, early self-assembly of peptide-based functional nanomaterials, host-guest chemistry, and catalytic pathways and photochemistry of small organic molecules.

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