Shubham Vyas

Assistant Professor, Department of Chemistry

Shubham VyasOur 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. Understanding the redox mechanisms in biological systems and rational design of their variants

2. Designing and testing precursors for controlled photochemical and thermal release of reactive intermediates for various environmental, biological and chemical applications

3. Production of multi-intermediates

Contact

106 Coolbaugh Hall
(303) 384 2101
Fax: (303) 273 3629
svyas@mines.edu

Labs and Research Centers

  • Shubham Vyas Research Group

Education

  • BS – MLSU Udaipur
  • MS – IIT Bombay
  • PhD – The Ohio State University
  • Postdoctoral Study – Colorado School of Mines

Research Areas

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. Understanding the redox mechanisms in biological systems and rational design of their variants
  2. Designing and testing precursors for controlled photochemical and thermal release of reactive intermediates for various environmental, biological and chemical applications
  3. Production of multi-intermediates

Publications

  • Granum, D. M.; Vyas, S.; Sambasirao, S. V.; Maupin, C. M. “Computational Evaluations of Charge Coupling and Hydrogen Bonding in the Active Site of a Family 7 Cellobiohydrolase” J. Phys. Chem. B. 2014, 118, 434-448.
  • Luk, H. L.; Vyas, S.; Hadad, C. M. “Computational Methods for the Study of Carbenes and Their Excited States” In Wiley Series on Reactive Intermediates in Chemistry and Biology (Contemporary Carbene Chemistry); Doyle, M. P., Moss, R. A., Eds. John Wiley and Sons Inc. 2014, 7, p. 107-130.
  • 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.
  • Vyas, S.; Kubicki, J.; Luk, H. L.; Zhang, Y.; Gritsan, N. P.; Hadad, C. M.; Platz, M. S. “An Ultrafast Tine-Resolved IR and UV-vis Spectroscopic and Computational Study of the Photochemistry of Acyl Azides” J. Phys. Org. Chem. 2012, 25, 693-703.
  • Xue, J.; Vyas, S.; Du, Y.; Luk, H. L.; Chuang, Y. P.; Mok, P. C.; But, T. Y. S.; Phillips, D. L.; Wang, J.; Winter, A.H.; Hadad, C. M.; Platz, M. S. “Time-Resolved Resonance Raman and Density Functional Theory Investigation of Influence of 4-Acetamido and 4-N-methylacetamido Substitutions on the Photochemical Fate of Phenylnitrene” J. Phys. Chem. A 2011, 115, 7521-7530.
  • Kubicki, J.; Zhang, Y.; Vyas, S.; Burdzinski, G.; Luk, H. L.; Wang, J.; Xue, J.; Peng, H.-L.; Pritchina, E.; Silwa, M.; Buntinx, G.; Gritsan, N.; Hadad, C. M.; Platz, M. S. “Photochemistry of Acyl Azides. An Ultrafast Time-Resolved UV–Vis and IR Spectroscopic and Computational Study” J. Am. Chem. Soc. 2011, 133, 9751-9761.
  • Vyas, S.; Muthukrishnan, S.; Kubicki, J.; McCulla, R.; Burdzinski, G; Siwa, M.; Platz, M. S.; Hadad, C. M. “Ultrafast Spectroscopy and Computational Study of the Photochemistry of Diphenylphosphoryl Azide: The First Direct Observation of Phosphorylnitrene” J. Am. Chem. Soc. 2010, 132, 16796-16804.
  • Vyas, S.; Xia, S.; Zhang, J.; Hadad, C. M. “Butyrylcholinesterase and G116H, G116S, G117H, G117N, E197Q and G117H/E197Q Mutants: A Molecular Dynamics Study” Chem. Biol. Interact. 2010, 187, 241-245.
  • Li, G.; Parimal, K.; Vyas, S.; Hadad, C. M.; Flood, A. H.; Glusac, K. D. “Pinpointing the Extent of Electronic Delocalization in the Re(I)-to-Tetrazine Charge-Separated Excited State Using Time-Resolved Infrared Spectroscopy” J. Am. Chem. Soc. 2009, 131, 11656-11657.
  • Vyas, S.; Onchoke, K. K.; Hadad, C. M.; Dutta, P. K. “Optical Spectroscopic Studies of Mononitrated Benzo[a]pyrenes” J. Phys. Chem. A 2009, 113, 12558-12565.
  • Kucheryavy, P.; Li, G.; Vyas, S.; Hadad, C. M.; Glusac, K. D. “Electronic Properties of 4-Substituted Naphthalimides” J. Phys. Chem. A 2009, 113, 6453-6461.
  • Vyas, S.; Hadad C. M.; Modarelli, D. A. “A Computational Study of the Ground and Excited State Structure and Absorption Spectra of Free-Base N-Confused Porphyrins and Tetraphenylporphyrins” J. Phys. Chem. A 2008, 112, 6533-6549.
  • Vyas, S.; Hadad, C. M. “Reactivation of Model Cholinesterases by Oximes and Intermediate Phosphyloximes: A Computational Study” Chem. Bio. Interact. 2008, 175, 187-191.
  • Vyas, S.; Ali, Md. E.; Hossain, E.; Patwardhan, S.; Datta, S. N. “Theoretical Investigation of Intramolecular Magnetic Interaction through an Ethylenic Coupler” J. Phys. Chem. A Lett.2005, 109, 4213-4215.

Shubham Vyas Google Scholar Citation List

Shubham Vyas ResearchGate Profile