Hrant Hratchian

Hrant Hratchian

Email: hrant@gaussian.com

Research Scientist, Gaussian, Inc.
E. R. Davidson Postdoctoral Fellow, Indiana University (Prof. Krishnan Raghavachari)
Ph.D., Wayne State University (Prof. H. Bernhard Schlegel)
B.S., Eastern Michigan University
Full CV (PDF)

Contributions to Gaussian: Reaction Path Following (IRC), Born-Oppenheimer Molecular Dynamics, ONIOM-based models

Research Interests

  • QM/QM and QM/MM hybrid energy models
  • Ab initio molecular dynamics
  • Electronic structure of spin-coupled complexes
  • Reactivity and rational design of transition metal catalysts

Selected Publications

Full publication list

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.

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", Chem. Eur. J., 13, (2007) 9948-9956.

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.

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, C.E. Dykstra, K. S. Kim, G. Frenking, and G. Scuseria (Eds.), (2005) 195-249.

H. P. Hratchian, S. K. Chowdhury, V. M. Gutiérrez-García, H. B. Schlegel, and J. Montgomery, "New insights into the mechanism of nickel-catalyzed couplings of enals, alkynes, and organozincs", Organometallics, 23, (2004) 4636-4646.  [Addition/Correction: 23, (2005) 5652.]

H. P. Hratchian and H. B. Schlegel, "Reaction path following using a hessian based predictor–corrector algorithm", J. Chem. Phys., 120, (2004) 9918-9924.

 

Last update: 27 September 2011