| Enhanced Nonlinear Optical Response in Zwitterionic Molecules: A Computational Study on the Role of Orbital Interactions through σ Bonds S Sitha, J Laxmikanth Rao, K Bhanuprakash, BM Choudary The Journal of Physical Chemistry A 105 (38), 8727-8733, 2001 | 56 | 2001 |
| Near-infrared absorption in symmetric squarylium and croconate dyes: a comparative study using symmetry-adapted cluster-configuration interaction methods C Prabhakar, K Yesudas, G Krishna Chaitanya, S Sitha, K Bhanuprakash, ... The Journal of Physical Chemistry A 109 (38), 8604-8616, 2005 | 54 | 2005 |
| Role of the oxyallyl substructure in the Near Infrared (NIR) absorption in symmetrical dye derivatives: A computational study C Prabhakar, GK Chaitanya, S Sitha, K Bhanuprakash, VJ Rao The Journal of Physical Chemistry A 109 (11), 2614-2622, 2005 | 44 | 2005 |
| Second-order nonlinear response in mono-and di-substituted triazine derivatives: A combined experimental and theoretical analysis K Srinivas, S Sitha, VJ Rao, K Bhanuprakash Optical materials 28 (8-9), 1006-1012, 2006 | 40 | 2006 |
| Possible interstellar formation of glycine through a concerted mechanism: a computational study on the reaction of CH 2 [double bond, length as m-dash] NH, CO 2 and H 2 ZP Nhlabatsi, P Bhasi, S Sitha Physical Chemistry Chemical Physics 18 (30), 20109-20117, 2016 | 33 | 2016 |
| Possible interstellar formation of glycine from the reaction of CH2= NH, CO and H2O: catalysis by extra water molecules through the hydrogen relay transport ZP Nhlabatsi, P Bhasi, S Sitha Phys. Chem. Chem. Phys 18, 375-381, 2016 | 31 | 2016 |
| NLO Activity in some non-conjugated 3D triazine derivatives: a non-centrosymmetric crystal through conformational flexibility K Srinivas, S Sitha, VJ Rao, K Bhanuprakash, K Ravikumar Journal of Materials Chemistry 16 (5), 496-504, 2006 | 31 | 2006 |
| First hyperpolarizability of some nonconjugated donor–acceptor 3D molecules: noncentrosymmetric crystal through conformational flexibility K Srinivas, S Sitha, VJ Rao, K Bhanuprakash, K Ravikumar, SP Anthony, ... Journal of Materials Chemistry 15 (9), 965-973, 2005 | 29 | 2005 |
| Role of aromatic π-bridge on electron transport property in a donor–bridge–acceptor system: a computational study on frontier molecular orbitals S Sitha, K Bhanuprakash Journal of Molecular Structure: THEOCHEM 761 (1-3), 31-38, 2006 | 23 | 2006 |
| Linear allenic linkage for nonlinear optics: A computational study of the role of mutually orthogonal π-orbitals in controlling the charge transfer, hyperpolarizability and … S Sitha, K Srinivas, P Raghunath, K Bhanuprakash, VJ Rao Journal of Molecular Structure: THEOCHEM 728 (1-3), 57-65, 2005 | 23 | 2005 |
| Electrical rectification through cumulenic bridge: a computational study S Sitha, K Bhanuprakash, BM Choudary Synthetic metals 148 (3), 227-235, 2005 | 22 | 2005 |
| Formation of Formamide from HCN + H2O: A Computational Study on the Roles of a Second H2O as a Catalyst, as a Spectator, and as a Reactant N Darla, D Sharma, S Sitha The Journal of Physical Chemistry A 124 (1), 165-175, 2019 | 20 | 2019 |
| Efficient discrimination of natural stereoisomers of chicoric acid, an HIV-1 integrase inhibitor O Nobela, RS Renslow, DG Thomas, SM Colby, S Sitha, PB Njobeh, ... Journal of Photochemistry and Photobiology B: Biology 189, 258-266, 2018 | 16 | 2018 |
| Reaction between HN and SN: a possible channel for the interstellar formation of N 2 and SH in the cold interstellar clouds P Bhasi, ZP Nhlabatsi, S Sitha Physical Chemistry Chemical Physics 17 (48), 32455-32463, 2015 | 15 | 2015 |
| Tautomerism of bis(2,4-benzyloxy)-6-(5H)-one-1,3,5-triazine: A combined crystallographic and quantum-chemical investigation K Srinivas, S Sitha, B Sridhar, V Jayathirtha Rao, K Bhanuprakash, ... Structural Chemistry 17, 561-568, 2006 | 15 | 2006 |
| Reaction between NH3 (X̌1A1) and CO (X1Σ+): A Computational Insight into the Reaction Mechanism of Formamide (H2N–CHO) Formation N Darla, S Sitha The Journal of Physical Chemistry A 123 (41), 8921-8931, 2019 | 13 | 2019 |
| Expanding the applicability of electrostatic potentials to the realm of transition states P Bhasi, ZP Nhlabatsi, S Sitha Physical Chemistry Chemical Physics 18 (18), 13002-13009, 2016 | 13 | 2016 |
| Enhanced molecular first hyperpolarizability in s-triazine derivatives: Combined experimental and computational studies K Srinivas, C Prabhakar, S Sitha, K Bhanuprakash, VJ Rao Journal of Molecular Structure 1075, 118-123, 2014 | 12 | 2014 |
| Roles of various bridges on intramolecular charge Transfers, dipole moments and first hyperpolarizabilities of Donor-Bridge-Acceptor types of organic Chromophores: Theoretical … D Pant, N Darla, S Sitha Computational and Theoretical Chemistry 1209, 113583, 2022 | 11 | 2022 |
| Theoretical assessment of the influences of aromatic bridges on molecular second order nonlinear optical responses of Donor-Bridge-Acceptor types of molecular organic chromophores D Pant, N Darla, S Sitha Computational and Theoretical Chemistry 1207, 113522, 2022 | 10 | 2022 |
