Theoretical and Computational Chemistry


Theoretical chemistry compliments laboratory-based research by investigating the fundamental principles underlying chemical processes. Computational methods are valuable tools for predicting a wide range of chemical properties, including thermochemistry, reaction mechanisms, chemical kinetics and spectroscopic quantities, allowing high-throughput screening of compounds. The Colvin group uses computational approaches to study complex biochemical problems at the molecular level. The Isborn group is using and improving existing QM and MM methodologies to more accurately model solvation and electronic excitation. The Hratchian group develops and applies new computational models for studying chemical reactivity, especially in the area of transition metal catalysis. The Shi group develops and applies multi-scale modeling methods to understand the structure, dynamics and spectroscopy of complex condensed-phase molecular systems.

Representative Publications

  • C. K. Lee, L. Shi and A. P. Willard, A Model of Charge-Transfer Excitons: Diffusion, Spin Dynamics, and Magnetic Field Effects, J. Phys. Chem. Lett. 7, 2246 (2016)
  • L. Shi and J. L. Skinner, Mixed Quantum/Classical Approach to OH-Stretch Inelastic Incoherent Neutron Scattering Spectroscopy for Ambient and Supercooled Liquid Water and Ice Ih. J. Chem. Phys. 143, 014503 (2015)
  • M. R. Provorse, B. F. Habenicht, C. M. Isborn. Peak-Shifting in Real-Time Time-Dependent Density-Functional Theory. J. Chem. Theory Comp. 11, 4791 (2015)
  • S. R. Whittleton, X. A. Sosa Vazquez, C. M. Isborn, E. R. Johnson. Density-functional Errors in Ionization Potential with Increasing System Size. J. Chem. Phys. 142, 1184106. (2015)
  • L. M. Thompson and H. P. Hratchian. Spin projection with double hybrid density functional theory. J. Chem. Phys., 141, 034108 (2014)
  • K. Garrett, X. A. Sosa Vazquez, S. B. Egri, J. Wilmer, L. E. Johnson and C. M. Isborn. Optimum Exchange for Calculation of Excitation Energies and Hyperpolarizabilities of Organic Electro-Optic Chromophores. J. Chem. Theory Comput. 10, 3821-3831 (2014)
  • H. P. Hratchian. An efficient analytic gradient theory for approximate spin projection methods. J. Chem. Phys. 138, 101101 (2013)
  • H. P. Hratchian and E. Kraka. Improved predictor-corrector integrators for evaluating reaction path curvature. J. Chem. Theory Comput. 9, 1481-1488 (2013)
  • Christine M. Isborn, Brendan D. Mar, Basile F. E. Curchod, Ivano Tavernelli, and Todd J. Martínez. The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules. J. Phys. Chem. B, 117, 12189–12201 (2013)
  • C. M. Isborn, A. W. Götz, M. A. Clark, R. C. Walker, and T. J. Martínez. Electronic Absorption Spectra from MM and ab initio QM/MM Molecular Dynamics:  Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein.  J. Chem. Theory Comput. 8, pp 5092–5106 (2012)
  • H. P. Hratchian. Using efficient predictor-corrector reaction path integrators for studies involving projected frequencies. J. Chem. Theory Comput. 8, 50135019 (2012)
  • C. M. Isborn, N. Luehr, I. S. Ufimtsev, and T. J. Martínez. Excited-State Electronic Structure with Configuration Interaction Singles and Tamm-Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units. J. Chem. Theory Comput. 7, pp 1814–1823 (2011)


Contact Us

Chemistry Undergraduate and Graduate Group Chair

Erik Menke,

Chemistry Bylaw Unit Chair

Anne Kelley,

Mailing Address
University of California, Merced
5200 North Lake Road
Merced, CA 95343


University of California, Merced
The first new American research
university in the 21st century, with a
mission of research, teaching and service.
University of California, Merced
5200 North Lake Road
Merced, CA 95343
T: (209) 228-4400
University of California


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