Molecular design of porphyrins for dye-sensitized solar cells: a DFT/TDDFT study N Santhanamoorthi, CM Lo, JC Jiang The Journal of Physical Chemistry Letters 4 (3), 524-530, 2013 | 149 | 2013 |
Efficient hydrogen storage in boron doped graphene decorated by transition metals–A first-principles study S Nachimuthu, PJ Lai, JC Jiang Carbon 73, 132-140, 2014 | 146 | 2014 |
A first principles study on boron-doped graphene decorated by Ni-Ti-Mg atoms for enhanced hydrogen storage performance S Nachimuthu, PJ Lai, EG Leggesse, JC Jiang Scientific reports 5 (1), 16797, 2015 | 68 | 2015 |
Design strategies of metal free-organic sensitizers for dye sensitized solar cells: Role of donor and acceptor monomers CY Tseng, F Taufany, S Nachimuthu, JC Jiang, DJ Liaw Organic Electronics 15 (6), 1205-1214, 2014 | 52 | 2014 |
A benchmark test suite for proton transfer energies and its use to test electronic structure model chemistries S Nachimuthu, J Gao, DG Truhlar Chemical physics 400, 8-12, 2012 | 51 | 2012 |
First principles study of organic sensitizers for dye sensitized solar cells: effects of anchoring groups on optoelectronic properties and dye aggregation S Nachimuthu, WC Chen, EG Leggesse, JC Jiang Physical Chemistry Chemical Physics 18 (2), 1071-1081, 2016 | 47 | 2016 |
Effect of External Electric Field on Methane Conversion on IrO2(110) Surface: A Density Functional Theory Study CH Yeh, TML Pham, S Nachimuthu, JC Jiang ACS Catalysis 9 (9), 8230-8242, 2019 | 44 | 2019 |
Revealing the influence of cyano in anchoring groups of organic dyes on adsorption stability and photovoltaic properties for dye-sensitized solar cells WC Chen, S Nachimuthu, JC Jiang Scientific Reports 7 (1), 4979, 2017 | 42 | 2017 |
Enhanced moisture stability of cesium lead iodide perovskite solar cells–a first-principles molecular dynamics study DL Busipalli, KY Lin, S Nachimuthu, JC Jiang Physical Chemistry Chemical Physics 22 (10), 5693-5701, 2020 | 41 | 2020 |
Structural and spectral properties of 4-bromo-1-naphthyl chalcones: a quantum chemical study R Nithya, N Santhanamoorthi, P Kolandaivel, K Senthilkumar The Journal of Physical Chemistry A 115 (24), 6594-6602, 2011 | 40 | 2011 |
Diphenylalanine peptide nanotube: charge transport, band gap and its relevance to potential biomedical applications N Santhanamoorthi, P Kolandaivel, L Adler-Abramovich, E Gazit, S Filipek, ... Adv. Mater. Lett 2 (2), 100-105, 2011 | 39 | 2011 |
In situ spectroscopic and theoretical investigation of methane activation on IrO2 nanoparticles: Role of Ir oxidation state on CH activation YC Liu, CH Yeh, YF Lo, S Nachimuthu, SD Lin, JC Jiang Journal of catalysis 385, 265-273, 2020 | 35 | 2020 |
DFT study of adsorption of ions on doped and defective graphene S Shanmugam, S Nachimuthu, V Subramaniam Materials Today Communications 22, 100714, 2020 | 33 | 2020 |
Polarized Molecular Orbital Model Chemistry 3. The PMO Method Extended to Organic Chemistry M Isegawa, L Fiedler, HR Leverentz, Y Wang, S Nachimuthu, J Gao, ... Journal of chemical theory and computation 9 (1), 33-45, 2013 | 33 | 2013 |
Understanding the Role of Dopant Metal Atoms on the Structural and Electronic Properties of Lithium-Rich Li1.2Ni0.2Mn0.6O2 Cathode Material for Lithium-Ion … WT Lo, C Yu, EG Leggesse, S Nachimuthu, JC Jiang The journal of physical chemistry letters 10 (17), 4842-4850, 2019 | 30 | 2019 |
A DFT study of ethanol adsorption and decomposition on α-Al2O3 (0 0 0 1) surface HN Chiang, S Nachimuthu, YC Cheng, NP Damayanti, JC Jiang Applied Surface Science 363, 636-643, 2016 | 30 | 2016 |
Density functional theory study on the adsorption of alkali metal ions with pristine and defected graphene sheet S Sangavi, N Santhanamoorthi, S Vijayakumar Molecular Physics 117 (4), 462-473, 2019 | 28 | 2019 |
A DFT study of ethane activation on IrO2 (110) surface by precursor-mediated mechanism TLM Pham, S Nachimuthu, JL Kuo, JC Jiang Applied Catalysis A: General 541, 8-14, 2017 | 26 | 2017 |
Theoretical investigations of metal-free dyes for solar cells: Effects of electron donor and acceptor groups on sensitizers N Santhanamoorthi, KH Lai, F Taufany, JC Jiang Journal of power sources 242, 464-471, 2013 | 23 | 2013 |
Absorption and emission properties of phenylene ethynylene oligomers: effect of substitution and π-conjugation length N Santhanamoorthi, K Senthilkumar, P Kolandaivel Molecular Physics 107 (16), 1629-1639, 2009 | 21 | 2009 |