| Theoretical study on the light harvesting efficiency of zinc porphyrin sensitizers for DSSCs K Chaitanya, XH Ju, BM Heron RSC Advances 4 (51), 26621-26634, 2014 | 131 | 2014 |
| Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV–vis spectra, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic … K Chaitanya Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 86, 159-173, 2012 | 94 | 2012 |
| Synthesis, crystal growth, thermal studies and scaled quantum chemical studies of structural and vibrational spectra of the highly efficient organic NLO crystal: 1-(4 … L Joseph, D Sajan, V Shettigar, K Chaitanya, N Misra, T Sundius, I Němec Materials Chemistry and Physics 141 (1), 248-262, 2013 | 44 | 2013 |
| Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic properties of 3, 5 … K Chaitanya, C Santhamma, KV Prasad, V Veeraiah Journal of Atomic and Molecular Sciences 3 (1), 1-22, 2012 | 40 | 2012 |
| Can elongation of the π-system in triarylamine derived sensitizers with either benzothiadiazole and/or ortho-fluorophenyl moieties enrich their light harvesting efficiency?–a … K Chaitanya, XH Ju, BM Heron RSC Advances 5 (6), 3978-3998, 2015 | 37 | 2015 |
| FT-IR, FT-Raman and UV–Vis spectra and DFT calculations of 3-cyano-4-methylcoumarin NU Sri, K Chaitanya, MVS Prasad, V Veeraiah, A Veeraiah Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 97, 728-736, 2012 | 37 | 2012 |
| FT-IR, FT-Raman and UV–Vis spectra and DFT calculations of 3-cyano-4-methylcoumarin NU Sri, K Chaitanya, MVS Prasad, V Veeraiah, A Veeraiah Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 97, 728-736, 2012 | 37 | 2012 |
| Structures and charge transport properties of “selenosulflower” and its selenium analogue “selflower”: computer-aided design of high-performance ambipolar organic semiconductors J Yin, K Chaitanya, XH Ju Journal of Materials Chemistry C 3 (14), 3472-3481, 2015 | 33 | 2015 |
| Growth, molecular structure, NBO analysis and vibrational spectral analysis of l-tartaric acid single crystal V Sasikala, D Sajan, N Vijayan, K Chaitanya, MSB Raj, BHS Joy Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 123, 127-141, 2014 | 29 | 2014 |
| Biomolecular Spectroscopy D Sajan, K Chaitanya, K Safakath, R Philip, T Suthan, NP Rajesh Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 106, 253-261, 2013 | 22* | 2013 |
| Vibrational spectra and static vibrational contribution to first hyperpolarizability of naphthopyrans—A combined experimental and DFT study K Chaitanya, XH Ju, BM Heron, CD Gabbutt Vibrational Spectroscopy 69, 65-83, 2013 | 21 | 2013 |
| Experimental (FT-IR, FT-Raman and UV–Vis spectra) and density functional theory calculations of diethyl 1H-pyrazole-3, 5-dicarboxylate NU Sri, K Chaitanya, MVS Prasad, V Veeraiah, A Veeraiah Journal of Molecular Structure 1019, 68-79, 2012 | 20 | 2012 |
| Synthesis, growth, vibrational spectral investigations and structure–property relationship of an organic NLO crystal: 3, 4-Dimethoxy chalcone S Alen, D Sajan, L Joseph, K Chaitanya, V Shettigar, VB Jothy Chemical Physics Letters 636, 208-215, 2015 | 19 | 2015 |
| Molecular structure, vibrational spectroscopic (FT-IR, FT-Raman), UV-Vis spectra, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis, thermodynamic … MVS Prasad, NU Sri, A Veeraiah, V Veeraiah, K Chaitanya Journal of Atomic and Molecular Sciences 4, 1-17, 2013 | 19 | 2013 |
| Bromination and cyanation for improving electron transport performance of anthra-tetrathiophene J Yin, K Chaitanya, XH Ju Journal of Materials Research 31 (03), 337-347, 2016 | 17 | 2016 |
| Studies on crystal growth, vibrational, dielectric, electronic, mechanical and thermal properties of new organic nonlinear optical crystal: 3-nitrocinnamic acid S Alen, D Sajan, KJ Sabu, KU Lakshmi, V Veeraiah, K Chaitanya, ... CrystEngComm 15 (44), 9176-9188, 2013 | 17 | 2013 |
| Experimental and theoretical (HOMO, LUMO, NBO analysis and NLO properties) study of 7-hydroxy-4-phenylcoumarin and 5, 7-dihydroxy-4-phenylcoumarin MVS Prasad, K Chaitanya, N UdayaSri, V Veeraiah Journal of Molecular Structure 1047, 216-228, 2013 | 15 | 2013 |
| Theoretical studies on DA-π-A and D-(A-π-A) 2 dyes with thiophene-based acceptor for high performance p-type dye-sensitized solar cells ZD Sun, M He, K Chaitanya, XH Ju Materials Chemistry and Physics 248, 122943, 2020 | 13 | 2020 |
| Theoretical study of the fluorination effect on charge transport properties in fused thiophene derivatives J Yin, K Chaitanya, XH Ju RSC Advances 5 (80), 65192-65202, 2015 | 12 | 2015 |
| Molecular conformational analysis, vibrational spectra and normal coordinate analysis of trans-1, 2-bis (3, 5-dimethoxy phenyl)-ethene based on density functional theory … L Joseph, D Sajan, K Chaitanya, J Isac Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 122, 375-386, 2014 | 12 | 2014 |
