Hrant P. Hratchian

Using Hessian Updating To Increase the Efficiency of a Hessian Based Predictor-Corrector Reaction Path Following Method

Hrant P. Hratchian, H. Bernhard Schlegel · Journal of Chemical Theory and Computation · 2004 · 968 citations

Numerical Analysis, Chemical Engineering, Engineering +14

Accurate reaction paths using a Hessian based predictor–corrector integrator

Hrant P. Hratchian, H. Bernhard Schlegel · The Journal of Chemical Physics · 2004 · 929 citations

Numerical Analysis, Chemical Engineering, Second Order Approach +14

First Principles Modeling of Eosin-Loaded ZnO Films: A Step toward the Understanding of Dye-Sensitized Solar Cell Performances

Frédèric Labat, Ilaria Ciofini, Hrant P. Hratchian et al. · Journal of the American Chemical Society · 2009 · 129 citations

Combined Experimental and Computational Investigation of the Mechanism of Nickel-Catalyzed Three-Component Addition Processes

Hrant P. Hratchian, Sanjoy K. Chowdhury, Víctor Manuel Gutiérrez‐García et al. · Organometallics · 2004 · 109 citations

Materials Science, Asymmetric Catalysis, Chemical Engineering +14

QM:QM electronic embedding using Mulliken atomic charges: Energies and analytic gradients in an ONIOM framework

Hrant P. Hratchian, Priya V. Parandekar, Krishnan Raghavachari et al. · The Journal of Chemical Physics · 2008 · 104 citations

Engineering, Analytic Gradients, Computational Chemistry +19