Photo of Shubham Vyas

Shubham Vyas

  • Chemistry
  • Colorado School of Mines
    Golden, CO 80401


  • Ph.D. Physical Chemistry - The Ohio State University, Columbus OH
  • M.Sc. Physical Chemistry - Indian Institute of Technology Bombay, Mumbai India
  • B.Sc. (Physics-Chemistry-Mathematics) - MLSU, Udaipur India


  • Computational Chemistry
  • Laser Spectroscopy
  • Photochemistry
  • Reactive Intermediates


  • Our research employs both computational and experimental techniques synergistically to address challenges in modern science. Using theoretical and computational tools, we aim to understand the underlying parameters and mechanisms of various chemical and biophysical processes that ultimately guide the rational design of new molecules and materials. These novel materials are then tested experimentally in our lab for desirable properties for various applications. Current research interests are divided into the following three categories,
  • 1. Degradation of Perfluorinated Chemical Substances (PFAS) --- Chemical computations to understand fundamental properties and underlying mechanisms in PFAS degradation, time-resolved laser spectroscopy, synthesis and characterization of novel oxidants and reductants, synthesis of ionic liquid based oxidants
  • 2. Kinetic Barriers to Actinide Recovery in ALSEP --- Quantum mechanical calculations and molecular dynamics simulations to understand dynamics of f-block elements and extractants in different phases, time-resolved laser induced fluorescence spectroscopy
  • 3. Development of Precursors for Reactive Intermediate Production --- Quantum mechanical calculations (ground and excited states) to design the precursors and to predict their experimental properties, chemical synthesis and characterization of the precursors, time-resolved UV-Vis spectroscopy


  • Hoomissen, D. V.; Vyas, S. 1,2-Fluorine Radical Rearrangements: Isomerization Events in Perfluorinated Radicals J. Phys. Chem. A, 2017, 121, pp 86758687 (
  • Hoomissen, D. V.; Vyas, S. Impact of Conjugation and Hyperconjugation on the Radical Stability of Allylic and Benzylic Systems: A Theoretical Study J. Org. Chem. 2017, 82, 5731-5742. (
  • Motz, A. R.; Herring, A. M.; Vyas, S.; Maupin, C. M. Quantum Mechanical Study of the Reaction Mechanism for 2π-2π Cycloaddition of Fluorinated Methylene Groups J. Org. Chem. 2017, 82, 6578-6585 (
  • Lin, F.; Cojocaru, B. E.; Williams, L. S.; Cadigan, C. A.; Tian, C.; Grecu, M. N.; Xin, H. L.; Vyas, S.; Parvulescu, V. I.; Richards, R. M. Intermediate Selectivity in the Oxidation of Phenols using Plasmonic Au/ZnO Photocatalysts Nanoscale 2017, 9, 9359-9364. (
  • Huo, X.; Hoomissen, D. V.; Liu, J.; Vyas, S.; Strathmann, T. J. Hydrogenation of Aqueous Nitrate and Nitrite with Ruthenium Catalysts Appl. Catal. B 2017, 211, 188-198. (
  • Bharadwaj, V. S.; Vyas, S.; Villano, S. M.; Maupin, C. M.; Dean, A. M. Unravelling the Impact of Hydrocarbon Structure on the Fumarate Addition Mechanism A Gas-Phase ab inito Study Phys. Chem. Chem. Phys. 2015, 17, 4054-4066. (
  • Vyas, S.; Winter, A. H.; Hadad, C. M. Computational Studies of Nitrenes and their Excited State Precursors In Wiley Series on Reactive Intermediates in Chemistry and Biology (Nitrenes and Nitrenium Ions); Falvey, D. E., Gudmundsdottir, A. D., Eds. John Wiley and Sons Inc. 2013, 6, p. 33-76.
  • Mirzakulova, E.; Khatmullin, R.; Walpita, K.; Corrigan, T.; Vargas-Barbosa, N. M.; Vyas, S.; Oottikkal, S.; Manzer, S. F.; Hadad, C. M.; Glusac, K. D. "Electrode-Assisted Catalytic Water Oxidation by N(5)-Ethyl-Flavinium Ion" Nature Chemistry 2012, 4, 794-801.