Developments in quantum chemistry and potential energy surface exploration; computational inorganic chemistry; mechanistic study and rational design of transition metal catalysts.

L. M. Thompson, H. Harb, and H. P. Hratchian, “Natural Ionization Orbitals for interpreting electron detachment processes”, J. Chem. Phys., 144, 204117 (2016). [DOI: 10.1063/1.4951738] D. Presti, F. Labat, A. Pedone, M. J. Frisch, H. P. Hratchian, I. Ciofini, M. C. Menziani, and C. Adamo, “Modeling emission features of salicylidene aniline molecular crystals: A QM/QM’ approach”, J. Comp. Chem. 37, 861-870 (2016). [DOI: 10.1002/jcc.24282] S. Cummings, H. P. Hratchian, C. A. Reed, “The strongest acid: Protonation of carbon dioxide”, Angew. Chem. 128 1404-1408 (2016). [DOI: 10.1002/ange.201509425] L. M. Thompson and H. P. Hratchian, “Modeling the photoelectron spectra of MoNbO2– accounting for spin contamination in density functional theory”, J. Phys. Chem. A, 119, 8744-8751 (2015). [DOI: 10.1021/acs.jpca.5b04625] L. M. Thompson and H. P. Hratchian, “Second derivatives for approximate spin projection methods”, J. Chem. Phys., 142, 054106 (2015). [DOI: 10.1063/1.4907269] D. Presti, F. Labat, A. Pedone, M. J. Frisch, H. P. Hratchian, M. C. Menziani, I. Ciofini, and C. Adamo, “A computational protocol for modeling thermochromic molecular crystals: salicylidene aniline as a case study”, J. Chem. Theory Comput., 10, 5577-5585 (2014). [DOI: 10.1021/ct500868s] L. M. Thompson and H. P. Hratchian, “Spin projection with double hybrid density functional theory”, J. Chem. Phys., 141, 034108 (2014). [DOI: 10.1063/1.4887361] B. C. Gamoke, U. Das, H. P. Hratchian, and K. Raghavachari, "Divalent pseudoatoms for modeling of Si(100) surfaces", J. Chem. Phys., 139, 164708 (2013). [DOI: 10.1063/1.4825402] H. P. Hratchian, “An efficient analytic gradient theory for approximate spin projection methods”, J. Chem. Phys. 138, 101101 (2013). [DOI: 10.1063/1.4795429] H. P. Hratchian and E. Kraka, “Improved predictor-corrector integrators for evaluating reaction path curvature”, J. Chem. Theory Comput. 9, 1481-1488 (2013). [DOI: 10.1021/ct301021y] H. P. Hratchian and X. S. Li, “Thirty years of geometry optimization in quantum chemistry and beyond: A tribute to Berny Schlegel”, J. Chem. Theory Comput. 8, 4853-4855 (2012). Invited Guest Editorial. [DOI: 10.1021/ct300950r]