| Charge transport properties in discotic liquid crystals: a quantum-chemical insight into structure− property relationships V Lemaur, DA da Silva Filho, V Coropceanu, M Lehmann, Y Geerts, ... Journal of the American Chemical Society 126 (10), 3271-3279, 2004 | 584 | 2004 |
| Charge transport in columnar stacked triphenylenes: Effects of conformational fluctuations on charge transfer integrals and site energies K Senthilkumar, FC Grozema, FM Bickelhaupt, LDA Siebbeles The Journal of chemical physics 119 (18), 9809-9817, 2003 | 464 | 2003 |
| Absolute rates of hole transfer in DNA K Senthilkumar, FC Grozema, CF Guerra, FM Bickelhaupt, FD Lewis, ... Journal of the American Chemical Society 127 (42), 14894-14903, 2005 | 391 | 2005 |
| N-heterocycles as corrosion inhibitors for mild steel in acid medium J Saranya, M Sowmiya, P Sounthari, K Parameswari, S Chitra, ... Journal of Molecular Liquids 216, 42-52, 2016 | 127 | 2016 |
| Mapping the sites for selective oxidation of guanines in DNA K Senthilkumar, FC Grozema, CF Guerra, FM Bickelhaupt, LDA Siebbeles Journal of the American Chemical Society 125 (45), 13658-13659, 2003 | 116 | 2003 |
| Charge Transport in Self-Organized π-Stacks of p-Phenylene Vinylene Oligomers P Prins, K Senthilkumar, FC Grozema, P Jonkheijm, APHJ Schenning, ... The Journal of Physical Chemistry B 109 (39), 18267-18274, 2005 | 97 | 2005 |
| Calculation of ionization potential and chemical hardness: a comparative study of different methods R Shankar, K Senthilkumar, P Kolandaivel International Journal of Quantum Chemistry 109 (4), 764-771, 2009 | 84 | 2009 |
| Graphene Quantum Dot Solid Sheets: Strong blue-light-emitting & photocurrent-producing band-gap-opened nanostructures G Bharathi, D Nataraj, S Premkumar, M Sowmiya, K Senthilkumar, ... Scientific reports 7 (1), 10850, 2017 | 75 | 2017 |
| Copper (I) hydrazone complexes: Synthesis, structure, DNA binding, radical scavenging and computational studies P Krishnamoorthy, P Sathyadevi, K Senthilkumar, PT Muthiah, R Ramesh, ... Inorganic Chemistry Communications 14 (9), 1318-1322, 2011 | 67 | 2011 |
| Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds K Senthilkumar, JI Mujika, KE Ranaghan, FR Manby, AJ Mulholland, ... Journal of the Royal Society Interface 5 (suppl_3), 207-216, 2008 | 63 | 2008 |
| Optical Absorption and Emission Properties of Fluoranthene, Benzo[k]fluoranthene, and Their Derivatives. A DFT Study G Saranya, P Kolandaivel, K Senthilkumar The Journal of Physical Chemistry A 115 (51), 14647-14656, 2011 | 52 | 2011 |
| Quantum chemical studies on tautomerism of barbituric acid in gas phase and in solution K Senthilkumar, P Kolandaivel Journal of computer-aided molecular design 16, 263-272, 2002 | 51 | 2002 |
| Ultrasonic, DFT and FT-IR studies on hydrogen bonding interactions in aqueous solutions of diethylene glycol MS Raman, M Kesavan, K Senthilkumar, V Ponnuswamy Journal of Molecular Liquids 202, 115-124, 2015 | 49 | 2015 |
| Coordination behavior of acylthiourea ligands in their Ru (II)–benzene complexes─ structures and anticancer activity S Swaminathan, J Haribabu, MK Mohamed Subarkhan, G Manonmani, ... Organometallics 41 (13), 1621-1630, 2022 | 45 | 2022 |
| Ab initio and DFT studies on structure and stability of aliphatic aldoxime molecules P Kolandaivel, K Senthilkumar Journal of Molecular Structure: THEOCHEM 535 (1-3), 61-70, 2001 | 42 | 2001 |
| Theoretical investigation on the structure and antioxidant activity of (+) catechin and (−) epicatechin–a comparative study S Anitha, S Krishnan, K Senthilkumar, V Sasirekha Molecular Physics 118 (17), e1745917, 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 |
| Effect of structural fluctuations on charge carrier mobility in thiophene, thiazole and thiazolothiazole based oligomers K Navamani, G Saranya, P Kolandaivel, K Senthilkumar Physical Chemistry Chemical Physics 15 (41), 17947-17961, 2013 | 39 | 2013 |
| Theoretical and experimental evaluation of a new organic proton transfer crystal aminoguanidinium p-nitrobenzoate monohydrate for optical limiting applications T Shanmugavadivu, K Senthilkumar, M Dhandapani, P Muthuraja, ... Journal of Physics and Chemistry of Solids 111, 82-94, 2017 | 38 | 2017 |
| Theoretical studies on the quinoidal thiophene based dyes for dye sensitized solar cell and NLO applications R Nithya, K Senthilkumar Physical Chemistry Chemical Physics 16 (39), 21496-21505, 2014 | 38 | 2014 |
