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Last update: 30 July 2008

Hrant P. Hratchian
Publication List

1. P. V. Parandekar, H. P. Hratchian, K. Raghavachari, “QM:QM electronic embedding using Mulliken atomic charges. Applications and assessment”, J. Chem. Phys., in press.
2. H. P. Hratchian, P. V. Parandekar, K. Raghavachari, M. J. Frisch, T. Vreven, “QM:QM electronic embedding using Mulliken atomic charges. Energies and analytic gradients in an ONIOM framework”, J. Chem. Phys., 128, (2008) 034107.
3. R. Shakya, S. S. Hindo, L. Wu, M. Allard, M. J. Heeg, H. P. Hratchian, B. R. McGarvey, S. R. P. da Rocha, C. N. Verani, “Archetypical modeling and amphiphilic behavior of cobalt(II)-containing soft-materials with asymmetric tridentate ligands”, Inorg. Chem., 46, (2007) 9808-9818.
4. 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, C. N. Verani, “Amphiphilic and magnetic properties of a new class of cluster-bearing [L2Cu2(μ2-carboxylato)2] soft materials”, Chemistry Eur. J., 13, (2007) 9948-9956.
5. H. E. Herbert, M. D. Halls, H. P. Hratchian, K. Raghavachari, “Hydrogen-bonding interactions in peptide nucleic acid: A comparative study”, J. Phys. Chem. B, 110, (2006) 3336-3343.
6. R. Shakya, C. Imbert, H. P. Hratchian, M. Lanznaster, M. J. Heeg, H. B. Schlegel, B. R. McGarvey, 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. Selected as the issue’s “Hot Article”.
7. 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, (2006) 1371-1377.
8. M. Lanznaster, H. P. Hratchian, M. J. Heeg, L. M. Hryhorczuk, B. R. McGarvey, H. B. Schlegel, 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, (2006) 955-957.
9. H. P. Hratchian, J. L. Sonnenberg, P. J. Hay, R. L. Martin, B. E. Bursten, H. B. Schlegel, “Theoretical investigation of uranyl dihydroxide: Oxo ligand exchange, water catalysis, and vibrational spectra”, J. Phys. Chem. A, 109, (2005) 8579-8586.
10. C. Imbert, H. P. Hratchian, M. Lanznaster, M. J. Heeg, L. M. Hryhorczuk, B. R. McGarvey,   H. B. Schlegel, 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, (2005) 7414-7422.
11. H. P. Hratchian, 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, G. Scuseria (Elsevier, Amsterdam, 2005), pp. 195-249.
12. H. P. Hratchian, H. B. Schlegel, “Using Hessian updating to increase the efficiency of a Hessian based predictor-corrector reaction path following method”, J. Chem. Theory Comp, 1, (2005) 61-69.
13. H. P. Hratchian, M. C. Milletti, “First principles determination of 99Ru chemical shifts using moderately sized basis sets”, J. Mol. Struc. (THEOCHEM), 724, (2005) 45-52.
14. H. P. Hratchian, S. K. Chowdhury, V. M. Gutiérrez-García, H. B. Schlegel, 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.]
15. H. P. Hratchian, H. B. Schlegel, “Reaction path following using a hessian based predictor-corrector algorithm”, J. Chem. Phys., 120, (2004) 9918-9924.
16. J. E. Knox, H. P. Hratchian, N. Trease, J. Struble, H. B. Schlegel, H. Holmes, “Using stationary points on potential energy surfaces to model intermolecular interactions and retention in gas chromatography”, Chromatographia, 59, (2004) 329-334.
17. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, GAUSSIAN 03, Gaussian, Inc., Wallingford CT, 2004.
18. H. P. Hratchian, H. B. Schlegel, “Following reaction pathways using a damped classical trajectory algorithm”, J. Phys. Chem. A., 106, (2002) 165-169.
19. H. P. Hratchian, T. Prendergast, 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, (2001) 209-213.