| MOF‐FF–A flexible first‐principles derived force field for metal‐organic frameworks S Bureekaew, S Amirjalayer, M Tafipolsky, C Spickermann, TK Roy, ... physica status solidi (b) 250 (6), 1128-1141, 2013 | 223 | 2013 |
| Vibrational self-consistent field calculations for spectroscopy of biological molecules: new algorithmic developments and applications TK Roy, RB Gerber Physical Chemistry Chemical Physics 15 (24), 9468-9492, 2013 | 209 | 2013 |
| Terminal functionalized hydroxyl‐terminated polybutadiene: An energetic binder for propellant RM Shankar, TK Roy, T Jana Journal of applied polymer science 114 (2), 732-741, 2009 | 93 | 2009 |
| Ruthenium catalyzed intramolecular C–S coupling reactions: Synthetic scope and mechanistic insight S Sharma, RS Pathare, AK Maurya, K Gopal, TK Roy, DM Sawant, ... Organic letters 18 (3), 356-359, 2016 | 92 | 2016 |
| Azo-dyes based small bifunctional molecules for metal chelation and controlling amyloid formation M Rana, HJ Cho, TK Roy, LM Mirica, AK Sharma Inorganica chimica acta 471, 419-429, 2018 | 42 | 2018 |
| Functionalization of terminal carbon atoms of hydroxyl terminated polybutadiene by polyazido nitrogen rich molecules RM Sankar, TK Roy, T Jana Bulletin of Materials Science 34, 745-754, 2011 | 41 | 2011 |
| Conformational structures of a decapeptide validated by first principles calculations and cold ion spectroscopy TK Roy, V Kopysov, NS Nagornova, TR Rizzo, OV Boyarkin, RB Gerber ChemPhysChem 16 (7), 1374-1378, 2015 | 40 | 2015 |
| Design, synthesis, characterization and evaluation of the anticancer activity of water-soluble half-sandwich ruthenium (II) arene halido complexes TA Khan, K Bhar, R Thirumoorthi, TK Roy, AK Sharma New Journal of Chemistry 44 (1), 239-257, 2020 | 39 | 2020 |
| Catalyst-Controlled Structural Divergence: Selective Intramolecular 7-endo-dig and 6-exo-dig Post-Ugi Cyclization for the Synthesis of Benzoxazepinones and … K Singh, BK Malviya, TK Roy, VS Mithu, VK Bhardwaj, VP Verma, ... The Journal of Organic Chemistry 83 (1), 57-68, 2018 | 39 | 2018 |
| Hypochlorite-promoted inhibition of photo-induced electron transfer in phenothiazine–borondipyrromethene donor–acceptor dyad: A cost-effective and metal-free “turn-on … D Soni, S Gangada, N Duvva, TK Roy, S Nimesh, G Arya, L Giribabu, ... New Journal of Chemistry 41 (13), 5322-5333, 2017 | 39 | 2017 |
| Approximate first-principles anharmonic calculations of polyatomic spectra using MP2 and B3LYP potentials: comparisons with experiment TK Roy, T Carrington Jr, RB Gerber The Journal of Physical Chemistry A 118 (33), 6730-6739, 2014 | 39 | 2014 |
| First-principles anharmonic quantum calculations for peptide spectroscopy: VSCF calculations and comparison with experiments TK Roy, R Sharma, RB Gerber Physical Chemistry Chemical Physics 18 (3), 1607-1614, 2016 | 38 | 2016 |
| A catalyst-free, one-pot multicomponent synthesis of spiro-benzimidazoquinazolinones via a Knoevenagel–Michael-imine pathway: a microwave assisted approach P Maloo, TK Roy, DM Sawant, RT Pardasani, MM Salunkhe RSC Advances 6 (48), 41897-41906, 2016 | 35 | 2016 |
| Comprehensive benchmark results for the accuracy of basis sets for anharmonic molecular vibrations H Mitra, TK Roy The Journal of Physical Chemistry A 124 (44), 9203-9221, 2020 | 34 | 2020 |
| Hypochlorite‐Mediated Modulation of Photoinduced Electron Transfer in a Phenothiazine–Boron dipyrromethene Electron Donor–Acceptor Dyad: A Highly Water Soluble “Turn‐On … D Soni, N Duvva, D Badgurjar, TK Roy, S Nimesh, G Arya, L Giribabu, ... Chemistry–An Asian Journal 13 (12), 1594-1608, 2018 | 33 | 2018 |
| Synthesis of Diverse Nitrogen Heterocycles via Palladium‐Catalyzed Tandem Azide–Isocyanide Cross‐Coupling/Cyclization: Mechanistic Insight using Experimental and Theoretical … AJ Ansari, RS Pathare, AK Maurya, VK Agnihotri, S Khan, TK Roy, ... Advanced Synthesis & Catalysis 360 (2), 290-297, 2018 | 32 | 2018 |
| Intrinsic structure of pentapeptide Leu-enkephalin: geometry optimization and validation by comparison of VSCF-PT2 calculations with cold ion spectroscopy TK Roy, V Kopysov, A Pereverzev, J Šebek, RB Gerber, OV Boyarkin Physical Chemistry Chemical Physics 20 (38), 24894-24901, 2018 | 27 | 2018 |
| Effective harmonic oscillator description of anharmonic molecular vibrations TK Roy, M Durga Prasad Journal of Chemical Sciences 121, 805-810, 2009 | 27 | 2009 |
| A thermal self-consistent field theory for the calculation of molecular vibrational partition functions TK Roy, MD Prasad The Journal of chemical physics 131 (11), 2009 | 26 | 2009 |
| On some strategies to design new high energy density molecules T Mondal, B Saritha, S Ghanta, TK Roy, S Mahapatra, MD Prasad Journal of Molecular Structure: THEOCHEM 897 (1-3), 42-47, 2009 | 26 | 2009 |
