Theoretical 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. 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 Hratchian group develops and applies new computational models for studying chemical reactivity, especially in the area of transition metal catalysis.

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 Pribram-Jones 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 multi-scale modeling methods to understand the structure, dynamics and spectroscopy of complex condensed-phase molecular systems.

The Strubbe group develops and applies methods for excited-state dynamics in molecular, nanoscale, and solid-state 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, 154-163 (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 Franck-Condon approaches for calculating spectral shapes of molecules in solution," J. Chem. Phys. 148, 024110 (2018)

• Yang, Z.-Y.; Pribram-Jones, A.; Burke, K.; Ullrich, C.A., "Direct extraction of excitation energies from ensemble density-functional theory" Phys. Rev. Lett. 119, 033003 (2017)

• Kaufman, J.L.; Pomrehn, G.S.; Pribram-Jones, A.; Mahjoub, R.; Ferry, M.; Laws, K.J.; and Bassman,
  L., "Stacking fault energies of non-dilute 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. Pribram-Jones, P. E. Grabowski, and K. Burke, Thermal density functional theory: Time-dependent linear response and approximate functionals from the fluctuation-dissipation theorem, Phys. Rev. Lett. 116, 233001 (2016)

• 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)

• 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)