A Benchmark Test Suite for Proton Transfer Energies and its Use to Test Electronic Structure Model Chemistries

Por Nachimuthu, Santhanamoorthi, Gao, Jiali, Truhlar, Donald G
Publicado em 2012

Revealing the influence of Cyano in Anchoring Groups of Organic Dyes on Adsorption Stability and Photovoltaic Properties for Dye-Sensitized Solar Cells

Por Chen, Wei-Chieh, Nachimuthu, Santhanamoorthi, Jiang, Jyh-Chiang
Publicado no Sci Rep (2017)

A First Principles study on Boron-doped Graphene decorated by Ni-Ti-Mg atoms for Enhanced Hydrogen Storage Performance

Por Nachimuthu, Santhanamoorthi, Lai, Po-Jung, Leggesse, Ermias Girma, Jiang, Jyh-Chiang
Publicado no Sci Rep (2015)

Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry

Por Isegawa, Miho, Fiedler, Luke, Leverentz, Hannah R., Wang, Yingjie, Nachimuthu, Santhanamoorthi, Gao, Jiali, Truhlar, Donald G.
Publicado em 2013