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Santhanamoorthi Nachimuthu
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Year
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
1412013
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
1342014
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
562015
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
502012
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
462014
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
432016
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
392011
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
392011
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
372019
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
332020
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
332017
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
332013
DFT study of adsorption of ions on doped and defective graphene
S Shanmugam, S Nachimuthu, V Subramaniam
Materials Today Communications 22, 100714, 2020
302020
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
262016
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
252020
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
242019
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
242019
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
242017
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
222013
Tautomerization and solvent effects on the absorption and emission properties of the Schiff base N, N′-bis (salicylidene)-p-phenylenediamine–A TDDFT study
N Santhanamoorthi, K Senthilkumar, P Kolandaivel
Molecular Physics 108 (14), 1817-1827, 2010
202010
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