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39. 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]

38. 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]

37. 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]

36. L. M. Thompson and H. P. Hratchian, “Modeling the photoelectron spectra of MoNbO2accounting for spin contamination in density functional theory”, J. Phys. Chem. A, 119, 8744-8751 (2015). [DOI: 10.1021/acs.jpca.5b04625]

35. 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]

34. 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]

33. 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]

32. 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]

31. H. P. Hratchian, “An efficient analytic gradient theory for approximate spin projection methods”, J. Chem. Phys. 138, 101101 (2013). [DOI: 10.1063/1.4795429]

30. 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]

29. 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]

28. H. P. Hratchian, “Using efficient predictor-corrector reaction path integrators for studies involving projected frequencies”, J. Chem. Theory Comput. 8, 5013-5019 (2012). [DOI: 10.1021/ct300407g]

27. H. P. Hratchian and M. J. Frisch, “Integrating steepest-descent reaction pathways for large molecules”, J. Chem. Phys. 134, 204103 (2011). [DOI: 10.1063/1.3593456]

26. 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, 014105 (2011). [DOI: 10.1063/1.3603450]

25. Labat, I. Coifini, H. P. Hratchian, K. Raghavachari, M. J. Frisch, and C. Adamo, “Insights into working principles of N3/TiO2 dye-sensitized solar cells from first principles modeling”, J. Phys. Chem. C 115, 4297-4306 (2011). [DOI: 10.1021/jp108917c]

24. H. P. Hratchian, M. J. Frisch, and H. B. Schlegel, “Steepest descent reaction path integration using a first-order predictor-corrector method”, J. Chem. Phys. 133, 224101 (2010). [DOI: 10.1063/1.3514202]

23. N. J. Mayhall, K. Raghavachari, and H. P. Hratchian, “ONIOM-based QM:QM electronic embedding method using Löwdin atomic charges: Energies and analytic gradients”, J. Chem. Phys. 132, 114107 (2010). [DOI: 10.1063/1.3315417]

22. J. L. Sonnenberg, H. P. Hratchian, and H. B. Schlegel, “Spin contamination in inorganic chemistry calculations”, In Computational Inorganic and Bioinorganic Chemistry, edited by E. I. Solomon, R. B. King, and R. A. Scott (Wiley, Chichester, U.K.), 173-186 (2009). [DOI: 10.1002/0470862106.ia617]

21. 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, 14290-14298 (2009). [DOI: 10.1021/ja902833s]

20. M. J. Frisch, et al., “GAUSSIAN 09”, Gaussian, Inc., Wallingford, CT (2009). [Link]

19. P. V. Parandekar, H. P. Hratchian, and K. Raghavachari, “Applications and assessment of QM:QM electronic embedding using generalized asymmetric Mulliken atomic charges”, J. Chem. Phys. 129, 145101 (2008). [DOI: 10.1063/1.2976570]

18. H. P. Hratchian, P. V. Parandekar, K. Raghavachari, M. J. Frisch, and T. Vreven, “QM:QM electronic embedding using Mulliken atomic charges. Energies and analytic gradients in an ONIOM framework”, J. Chem. Phys. 128, 034107 (2008). [DOI: 10.1063/1.2814164]

17. R. Shakya, S. S. Hindo, L. Wu, M. Allard, M. J. Heeg, H. P. Hratchian, B. R. McGarvey, S. R. P. da Rocha, and C. N. Verani, “Archetypical modeling and amphiphilic behavior of cobalt(II)-containing soft-materials with asymmetric tridentate ligands”, Inorg. Chem. 46, 9808-9818 (2007). [DOI: 10.1021/ic7011815]

16. R. Shakya, S. S. Hindo, L. Wu, S. Ni, M. Allard, M. J. Heeg, S. R. P. da Rocha, G. T. Yee, H. P. Hratchian, and C. N. Verani, “Amphiphilic and magnetic properties of a new class of cluster-bearing [L2Cu44-O)(μ2-carboxylato)4] soft materials”, Chem. Eur. J. 13, 9948-9956 (2007). [DOI: 10.1002/chem.200700875]

15. H. E. Herbert, M. D. Halls, H. P. Hratchian, and K. Raghavachari, “Hydrogen-bonding interactions in peptide nucleic acid: A comparative study”, J. Phys. Chem. B 110, 3336-3343 (2006). [DOI: 10.1021/jp055865j]

14. R. Shakya, C. Imbert, H. P. Hratchian, M. Lanznaster, M. J. Heeg, H. B. Schlegel, B. R. McGarvey, and C. N. Verani, “Structural, spectroscopic, and electrochemical behavior of trans-phenolato cobalt(III) complexes of asymmetric NN’O ligands as archetypes for metallomesogens”, Dalton Trans. 2006, 2517–2525 (2006). Selected as the issue’s “Hot Article”. [DOI: 10.1039/b514190g]

13. J. E. Knox, M. D. Halls, H. P. Hratchian, H. B. Schlegel, “Chemical failure modes of AlQ3-based OLEDs: AlQ3 hydrolysis”, Phys. Chem. Chem. Phys. 8, 1371–1377 (2006). [DOI: 10.1039/b514898g]

12. M. Lanznaster, H. P. Hratchian, M. J. Heeg, L. M. Hryhorczuk, B. R. McGarvey, H. B. Schlegel, and C. N. Verani, “Structural and electronic behavior of unprecedented five-coordinate iron(III) and gallium(III) complexes with a new phenol-rich electroactive ligand”, Inorg. Chem. 45, 955–957 (2006). [DOI: 10.1021/ic050809i]

11. H. P. Hratchian, J. L. Sonnenberg, P. J. Hay, R. L. Martin, B. E. Bursten, and H. B. Schlegel, “Theoretical investigation of uranyldihydroxide: Oxo ligand exchange, water catalysis, and vibrational spectra”, J. Phys. Chem. A 109, 8579–8586 (2005). [DOI: 10.1021/jp052616m]

10. C. Imbert, H. P. Hratchian, M. Lanznaster, M. J. Heeg, L. M. Hryhorczuk, B. R. McGarvey, H. B. Schlegel, and C. N. Verani, “Influence of ligand rigidity and ring substitution on the structural and electronic behavior of trivalent iron and gallium complexes with asymmetric tridentate ligands”, Inorg. Chem. 44, 7414– 7422 (2005). [DOI: 10.1021/ic050658j]

9. H. P. Hratchian and H. B. Schlegel, “Finding minima, transition states, and following reaction pathways on ab initio potential energy surfaces”, In Theory and Applications of Computational Chemistry: The First 40 Years, edited by C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria (Elsevier, Amsterdam), 195–249 (2005). [Link]

8. H. P. Hratchian and H. B. Schlegel, “Using Hessian updating to increase the efficiency of a Hessian based predictor-corrector reaction path following method”, J. Chem. Theory Comput. 1, 61–69 (2005). [DOI: 10.1021/ct0499783]

7. H. P. Hratchian and M. C. Milletti, “First principles determination of 99Ru chemical shifts using moderately sized basis sets”, J. Mol. Struc. 724, 45–52 (2005). [DOI: 10.1016/j.theochem.2004.12.020]

6. H.P.Hratchian, S. K. Chowdury, V. M. Gutierrez-Garcia, H. B. Schlegel, and J. Montgomery, “Combined experimental and computational investigation of the mechanism of nickel-catalyzed three-component addition processes”, Organometallics 23, 4636–4646 (2004). [Addition/Correction: 23, 5652 (2005)] [DOI: 10.1021/om049471a]

5. H. P. Hratchian and H. B. Schlegel, “Reaction path following using a Hessian based predictor-corrector algorithm”, J. Chem. Phys. 120, 9918–9924 (2004). [DOI: 10.1063/1.1724823]

4. J. E. Knox, H. P. Hratchian, N. Trease, J. Struble, H. B. Schlegel, and H. Holmes, “Using stationary points on potential energy surfaces to model intermolecular interactions and retention in gas chromatography”, Chromatographia 59, 329–334 (2004). [DOI: 10.1365/s10337-003-0161-0]

3. M. J. Frisch, et al., “GAUSSIAN 03”, Gaussian, Inc., Wallingford, CT (2004). [Link]

2. H. P. Hratchian and H. B. Schlegel, “Following reaction pathways using a damped classical trajectory algorithm”, J. Phys. Chem. A 106, 165–169 (2002). [DOI: 10.1021/jp012125b]

1. H. P. Hratchian, T. Prendergast, and M. C. Milletti, “Theoretical investigation of substituent effects on the silicon-metal bond for a series of transition metal- substituted base-stabilized silylene complexes”, Polyhedron 20, 209–213 (2001). [DOI: 10.1016/S0277-5387(00)00633-1]