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Dr. Shane Yost

Assistant Professor

Dr. Shane Yost

Contact Information

Office:  CHEM 309

Phone:  (512) 245-2327

Fax:  (512) 245-2374


Educational Background

  • B.S., Chemistry & Biochemistry, UC Santa Barbara, (Santa Barbara, CA) 2008
  • Ph.D., Physical Chemistry, MIT, (Cambridge, MA) 2013
  • Postdoctoral Fellow, UC Berkeley, (Berkeley, CA) 2013-2017

Honors and Awards

  • MIT Department of Chemistry Award for Outstanding Teaching, MIT, 2009
  • McRary Memorial Chemistry Prize, UC Santa Barbara, 2008
  • College of Creative Studies Faculty Executive Committee Commendation of Excellence, UC Santa Barbara, 2008
Areas of Interest

Physical Chemistry


Research in the Yost Group

The research in the group focuses on the development and application of new wavefunction based electronic structure techniques. Electronic structure theory can be split up into density functional theory and wavefunction theory. Density functional theory approximates the Hamiltonia through the use of approximate exchange/correlation functionals and solves for the exact density. Wavefunction theory uses the exact Hamiltonian and an approximate form of the wavefunction.

The main focus of electronic structure theory development is on the non-orthogonal configuration interactions (NOCI) methods. In particular the group works on adding in dynamical correlation through the use of perturbation theory. The NOCI method with perturbation theory is able to model strong correlation problems, such as polyradicals, bond breaking, and coupled metal center inorganic compounds. We look at combining this method with the Spin-Flip approach or the use of ALMO states to model a variety of systems.

The other focus of development in the group is on new embedding techniques. An embedding method breaks down a large system into two or more subsystems where each subsystem can be treated with different levels of theory. The most common form of this is the Molecualr Mechanics/Quantum Mechanics (QM/MM) method. Part of the development in embedding methods is obtaining a good approximation to the interactions of the two subsystems. The group is interested in using embedding methods to model the interface between a periodic and a non-periodic system.

The applications in the group focus mainly on condensed phase soft materials. This can range from biomolecules like DNA or proteins to organic electronics. Some particular applications of interest is Singlet Fission in organic materials like the linear acenes. The dynamics of the photo-excited states in DNA. The interface between organic materials and inorganic materials in the use of spintronic devices.

Recent Publications

S. R. Yost, M. Head-Gordon, “Efficient Implementation of NOCI-MP2 using the Resolution of the Identity Approximation with Application to Tetrathiafulvalene Charged Dimers and Di-Diamantane Ethane”, Submitted


H. L. Stern, S. R. Yost, A. J, Musser, etc… “Ultrafast Triplet Pair Formation and Stabilization Controls Efficient Endothermic Singlet Exciton Fission”, Nature Chem. Accepted


A. Bhowmick, D. H. Brookes, S. R. Yost, H. J. Dyson, J. D. Forman-Kay, D. Gunter, M. Head-Gordon, G. L. Hura, F. S. Pande, D. E. Wemmer, P. E. Wright, T. Head-Gordon, “Finding Our Way in the Dark Proteome” J. A. C. S. 2016 138 (31), 9730-9742


S. R. Yost, M. Head-Gordon, “Size Consistent Formulations of the Perturb-Then-Diagonalize Møller-Plesset Perturbation theory Correction to Non-Orthogonal Configuration Interaction”, J. Chem. Phys. 2016 145 (5), 054105-054116


Y. Shao, Z. Gan, E. Epifanovsky., etc… “Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package,” Molecular Physics 2015 113 (2), 194-215


S. R. Yost*, J. Lee*, M. W. B. Wilson, D. P. McMahon, R. R. Parkhurst, N. J. Thompson, A. Rao, K. Johnson, M. Y. Sfeir, M. Bawendi, T. M. Swager, R. H. Friend, M. A. Baldo, and T. Van Voorhis, "A Transferable Model for Singlet-Fission Kinetics, Nature Chemistry 2014, 6, 492-497


T.C. Wu, N. J. Thompson, D. N. Congreve, E. Hontz, S. R. Yost, T. Van Voorhis, M. A. Baldo, “Singlet Fission Efficiency in Tetracene-Based Organic Solar Cells,” APL 2014 104 (19), 193901


S. R. Yost, E. Hontz, D. P. McMahon, and T. Van Voorhis, "Electronic and Optical Properties at Organic/Organic Interfaces in Organic Solar Cells "Topics in Current Chemistry - Special Volume Computational Photovoltaics" Eds. D. Beljonne and J. Cornil Springer Berlin Heidelberg 2014