Group Website: faculty.ucmerced.edu/hhratchian
Assistant Professor, University of California, Merced
Research Scientist, Gaussian, Inc. (2008-2013)
E. R. Davidson Postdoctoral Fellow, Indiana University (Prof. Krishnan Raghavachari)
Ph.D., Wayne State University (Prof. H. Bernhard Schlegel)
B.S., Eastern Michigan University
Contributions to Gaussian: Reaction Path Following (IRC), Born-Oppenheimer Molecular Dynamics, ONIOM-based models
- Methods for exploring potential energy surfaces
- Electronic structure of spin-coupled complexes
- QM/QM and QM/MM hybrid energy models
- Reactivity and rational design of transition metal catalysts
- H. P. Hratchian, “An efficient analytic gradient theory for approximate spin projection methods”, J. Chem. Phys. 138 (2013) 101101.
- H. P. Hratchian, “Using efficient predictor-corrector reaction path integrators for studies involving projected frequencies”, J. Chem. Theory Comput. 8 (2012) 50135019.
- H. P. Hratchian, A. V. Krukau, P. V. Parandekar, K. Raghavachari, M. J. Frisch, and T. Vreven, “QM:QM embedding using electronic densities within and ONIOM framework. Energies and analytic gradients”, J. Chem. Phys. 135 (2011) 014105.
- J. L. Sonnenberg, H. P. Hratchian, and H. B. Schlegel, “Spin contamination in inorganic chemistry calculations”, in Computational Inorganic and Bioinorganic Chemistry, E. I. Solomon, R. B. King, and R. A. Scott eds. (Wiley, Chichester, U.K., 2009) 173-186.
- F. Labat, I. Ciofini, H. P. Hratchian, M. J. Frisch, K. Raghavachari, and C. Adamo, “First principles modeling of eosin-loaded ZnO films: A step toward the understanding of a dye-sensitized solar cell performances”, J. Am. Chem. Soc. 131 (2009) 14290-14298.
Shakya, S, S, Hindo, L. Wu, S. Ni, M. Allard, M. J. Heeg, S. R. P. da Rocha, G. T. Yee, H. P. Hratchian, C. N. Verani, “Amphiphilic and magnetic properties of a new class of cluster-bearing [L2Cu4(μ4-O)(μ2carboxylato)4] soft materials”, Chem. Eur. J., 13, (2007) 9948-9956.
- H. P. Hratchian, S. K. Chowdhury, V. M. Gutiérrez-García, H. B. Schlegel, and J. Montgomery, “Combined experimental and computational investigation of the mechanism of nickel-catalyzed three-component addition processes”, Organometallics, 23, (2004) 4636-4646. [Addition/Correction: 23, (2005) 5652.]
Last update: 10 August 2016