Theoretical chemistry compliments laboratorybased 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 highthroughput screening of compounds. Our faculty develop new theoretical methods and use high performance computing to investigate important problems in molecular, biological, and materials chemistry.
Ph.D. students choose from graduate classes in Molecular Quantum Chemistry, Statistical Thermodynamics, Electronic Structure Theory, Condensed Matter Physics, Molecular Dynamics and Biomolecular Simulation, Molecular Spectroscopy, Density Functional Theory, Numerical Mathematical Methods, Deep Learning, Scientific Computing.
The Colvin group uses computational approaches to study complex biochemical problems at the molecular level. The Isborn group is developing and improving existing quantum mechanical and classical methodologies to more accurately model solvation, electronic excitation, charge transfer, and nonlinear spectroscopy.
The Hratchian group develops and applies new computational models for studying chemical reactivity, especially in the area of transition metal catalysis.
The PribramJones group analyzes temperature effects, time dependence, and ensemble behavior in existing and new methods for simulating atomic excitations, high entropy alloys, and warm dense matter.
The Shi group develops and applies multiscale modeling methods to understand the structure, dynamics and spectroscopy of complex condensedphase molecular systems.
The Strubbe group develops and applies methods for excitedstate dynamics in molecular, nanoscale, and solidstate systems.
Representative Publications

T. J. Zuehlsdorff, H. Hong, L. Shi, and C. M. Isborn. J., "Nonlinear spectroscopy in the condensed phase: The role of Duschinsky rotations and third order cumulant contributions," J. Chem. Phys. 153 044127. (2020)

X. Sheng, L. M. Thompson, and H. P. Hratchian, “Predicting spin crossover gaps and exchange coupling constants for transition metal complexes: Improving Density Functional Theory with Approximate Projection”, J. Chem. Theory Comput. 16, 154163 (2020)

C. Lu, Q. Liu, Q. Sun, C.Y. Hsieh, S. Zhang, L. Shi, and C.K. Lee, "Deep learning for optoelectronic properties of organic semiconductors," J. Phys. Chem. C 124 7048. (2020)

Vibrational solvatochromism of the ester carbonyl vibration of PCBM in organic solutions Y. Yu, and L. Shi. J. Chem. Phys. 151 064501. (2019)

T. Zuehlsdorff and C. M. Isborn, "Combining the ensemble and FranckCondon approaches for calculating spectral shapes of molecules in solution," J. Chem. Phys. 148, 024110 (2018)

Yang, Z.Y.; PribramJones, A.; Burke, K.; Ullrich, C.A., "Direct extraction of excitation energies from ensemble densityfunctional theory" Phys. Rev. Lett. 119, 033003 (2017)

Kaufman, J.L.; Pomrehn, G.S.; PribramJones, A.; Mahjoub, R.; Ferry, M.; Laws, K.J.; and Bassman,
L., "Stacking fault energies of nondilute binary alloys using special quasirandom structures," Phys. Rev. B, 95 , 094112 (2017) 
M. R. Provorse Long and C. M. Isborn, "Combining explicit quantum mechanical solvent with a polarizable continuum model," J. Phys. Chem. B. 121, 10105 (2017)

A. PribramJones, P. E. Grabowski, and K. Burke, Thermal density functional theory: Timedependent linear response and approximate functionals from the fluctuationdissipation theorem, Phys. Rev. Lett. 116, 233001 (2016)

C. K. Lee, L. Shi and A. P. Willard, "A Model of ChargeTransfer 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 OHStretch 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, "PeakShifting in RealTime TimeDependent DensityFunctional Theory," J. Chem. Theory Comp. 11, 4791 (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 ElectroOptic Chromophores," J. Chem. Theory Comput. 10, 38213831 (2014)