Sandra Rabi

McMaster University — Canada

Chemistry · Physical Sciences

5h-index129citations8works0.02yr avg
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Research Topics

Free Radicals and Antioxidants(3), Advanced Chemical Physics Studies(2), Chemical Reaction Mechanisms(2), Physics of Superconductivity and Magnetism(1), Metal complexes synthesis and properties(1)

Publications8 total

Exploring the substrate selectivity of human sEH and M. tuberculosis EHB using QM/MM
Structural Chemistry·2017· 11 cited
Negative Condensed-to-Atom Fukui Functions: A Signature of Oxidation-Induced Reduction of Functional Groups
2017· 9 cited
A gradient-based trust radius update suitable for saddle point and transition state optimization
2014
In pursuit of negative Fukui functions: molecules with very small band gaps
Journal of Molecular Modeling·2014· 25 citedOpen Access
New Transition-State Optimization Methods By Carefully Selecting Appropriate Internal Coordinates
MacSphere (McMaster University)·2014· 1 citedOpen Access
Robust methods for predicting the transition states of chemical reactions: new approaches that focus on key coordinates
Ghent University Academic Bibliography (Ghent University)·2013Open Access
In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity
Journal of Molecular Modeling·2012· 50 citedOpen Access
Symmetric Nonlocal Weighted Density Approximations from the Exchange-Correlation Hole of the Uniform Electron Gas
Journal of Chemical Theory and Computation·2012· 32 citedOpen Access

Frequent Co-authors

Paul W. Ayers(7), Carlos Cárdenas(4), Eleonora Echegaray(3), Nataly Rabi(3), Farnaz Heidar‐Zadeh(3), Alejandro Toro‐Labbé(3), James S. M. Anderson(3), Sungmin Lee(2), Steven K. Burger(2), Toon Verstraelen(2), Rogelio Cuevas‐Saavedra(1), Debajit Chakraborty(1), Anand H. G. Patel(1), K. Dikmenli(1), Robert G. Parr(1)