I. M. Alecu

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

I. M. Alecu, Jingjing Zheng, Yan Zhao et al. · Journal of Chemical Theory and Computation · 2010 · 1.6K citations

Engineering, Computational Thermochemistry, Computational Chemistry +19

Practical methods for including torsional anharmonicity in thermochemical calculations on complex molecules: The internal-coordinate multi-structural approximation

Jingjing Zheng, Tao Yu, Ewa Papajak et al. · Physical Chemistry Chemical Physics · 2011 · 240 citations

Engineering, Mechanical Engineering, Harmonic Partition Functions +19

New Pathways for Formation of Acids and Carbonyl Products in Low-Temperature Oxidation: The Korcek Decomposition of γ-Ketohydroperoxides

Amrit Jalan, I. M. Alecu, Rubén Meana‐Pañeda et al. · Journal of the American Chemical Society · 2013 · 184 citations · Full text

Cyclic Peroxide Isomer, Engineering, Low-temperature Oxidation +18

How Well Can Modern Density Functionals Predict Internuclear Distances at Transition States?

Xuefei Xu, I. M. Alecu, Donald G. Truhlar · Journal of Chemical Theory and Computation · 2011 · 170 citations

Engineering, Molecular Biology, Computational Chemistry +16

Computational Study of the Reactions of Methanol with the Hydroperoxyl and Methyl Radicals. 1. Accurate Thermochemistry and Barrier Heights

I. M. Alecu, Donald G. Truhlar · The Journal of Physical Chemistry A · 2011 · 126 citations

Engineering, Methanol, Computational Chemistry +16