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  • Year

  • 2013

    1. E. Epifanovsky, M. Wormit, T. Kus, A. Landau, D. Zuev, K. Khistyaev, P. Manohar, I. Kaliman, A. Dreuw, A. Krylov; New implementation of high-level correlated methods using a general block-tensor library for high-performance electronic structure calculations; J. Comp. Chem. 2013 (published online in July; DOI: 10.1002/jcc.23377)

    2. J. Gupta, P.U. Manohar, A. Ghosh, N. Vaval and S. Pal; Extended coupled cluster through nth perturbation order for molecular response properties: A comparative study; Chem. Phys. Lett. 2013, 417, 45-51.

    3. B. Mishra, KP Chandra Shekar, Anil Kumar, S Phukan, S Mitra, Dalip Kumar, Facile synthesis, characterization and fluorescence studies of novel porphyrin appended thiazoles, J. Heterocyclic Chem. 2013 (in press).

    4. Amrit Sarmah and Ram Kinkar Roy, Understanding the Preferential Binding Interaction of Aqua-cisplatins with Nucleobase Guanine over Adenine: A Density Functional Theory Based Approach, RSC Adv., 2013 (in press)

    5. Soumen Saha, Rituparna Bhattacharjee and Ram Kinkar Roy, Hardness potential derivatives and their relation to fukui indices, J. Comp. Chem. 2013 (in press) DOI: 10.1002/jcc.23177R

    6. Indresh Kumar, P. Ramaraju, N. A. Mir, Asymmetric Trienamine Catalysis: New Opportunities in Amine Catalysis; Org. Bio. Chem. 2013 (in press).

    7. Dalip Kumar, BA Mishra, KP Chandra Shekar, Anil Kumar, K Akamatsu, E Kusaka, T Ito, Remarkable photocytotoxicity of a novel triazole–linked cationic porphyrin–β–carboline conjugate, Chem. Commun. 2013, 49 (7), 683-685.

    8. S Phukan, B Mishra, KP Chandra Shekar, Anil Kumar, Dalip Kumar, S Mitra, Fluorescence spectroscopic studies on substituted porphyrins in homogeneous solvents and cationic micellar medium, J. Luminescence 2013, 134, 232-239.

    9. P. Alam, I. R. Laskar, C. Climent, D. Casanova, P. Alameny, M. Karanam, A. R. Choudhury, J. R. Butcher, Microwave-assisted facile and expeditive syntheses of phosphorescent cyclometalated iridium (III) complexes, Polyhedron, 2013, 53, 286-294.

    10. Aggregation behavior and thermodynamics of mixed micellization of gemini surfactants with a room temperature ionic liquid in water and water-organic solvent mixed media. Amit K. Tiwari, Sonu and Subit K. Saha, J. Chemical Thermodynamics, 2013 (in press).

    11. M. Cole, K. F. Bowes, I. P. Clark, K. S. Low, A. Zeidler, A. W. Parker, I. R. Laskar, T-M Chen Material Profiling for Photocrystallography: Relating Single-Crystal Photophysical and Structural Properties of Luminescent Bis-Cyclometalated Iridium-Based Complexes J, Cryst. Growth Des. 2013, 13, 18261837

    12. Kumari Suman,   Rajnikant,   Vivek K. Gupta and   Madhushree Sarkar* Cooperative effect of “flexible” interaction and “flexible” framework in reversible intake and removal of aromatic guest molecules Dalton Trans., 2013,42, 8492-8497.

  • 2012

    1. P. Alam, M. Karanam, A.R. Choudhury, I.R. Laskar; One-Pot Synthesis of Strong Solid State Emitting Mono-cuclometalated Iridium(III) Complexes: Study of their Aggregation Induced Enhanced Phosphorescence; Dalton Trans. 2012, 41, 9276.
    2. R. Sakhuja, S.S. Panda, K. Bajaj; Microwave assisted synthesis of five membered azaheterocyclic systems; Current Org. Chem. 2012, 16, 789.
    3. A.R. Kartitzky, L. Huang, M. Chahar; R. Sakhuja, C.D. Hall, N-Hydroxyamidoxime, N-Aminoamidoximes and Hydrazine; Chem. Rev. 2012, 112, 1633.
    4. A. Sarmah, S. Saha, P. Bagaria (Gupta), R.K. Roy; On the complementarity of CDASE-scheme and Supermolecular Approach; Chem. Phys. 2012, 394, 29.
    5. M. Sowmiya, S.K. Saha; Exploration of twisted intramolecular charge transfer properties of trans 2-[4-(dimethylamino)styryl]benzothiazole to characterize the protein-surfactant aggregates;  J. Luminescence, 2012, 132, 2166.
    6. A.K. Tiwari, Sonu, M. Sowmiya, S.K. Saha; Micellization behavior of gemini surfactants with hydroxyl substituted spacers in water and water-organic solvent mixed media : The spacer effect; J. Mol. Liquids, 2012, 167, 18.
    7. I. Kumar, N.A. Mir, V.K. Gupta, Rajnikant; An organocatalytic direct Mannich-cyclization cascade as [3+2] annulation : asymmetric synthesis of 2,3-substituted pyrrolidines; Chem. Commun. 2012, 48, 6795.
    8. I. Kumar, N.A. Mir, C.V. Rode, B.P. Wakhaloo; Intramolecular Huisgen [3+2] cycloaddition in water: Synthesis of fused pyrrolidine triazoles; Tetrahedron: Asymmetry 2012, 23, 225.
    9. K. Pericherla, B. Khungar, A. Kumar; One-pot,  three-component synthesis of 1-amidomethyl-imidazol[1,2-a]pyridines cataluzed by ytterbium triflates; Tetrahedron Lett. 2012, 53, 1253.
    10. M.S. Rao, B.S. Chhikara, R. Tiwari, A.N. Shirazi, K. Parang, A. Kumar; Microwave-assisted and scandium triflate catalyzed synthesis of tetrahydrobenzo[a]xanthen-11-ones; Monatsh Chem. 2012, 143, 263.
    11. M.K. Muthayala, B.S. Chhikara, K. Parang, A. Kumar; Ionic liquid-supported synthesis of sulfonamides and carboxamides; ACS Comb. Sci. 2012, 14, 60.
    12. M.K. Muthyala,A. Kumar; Ionic liquid supported aldehyde: A highly efficient scavenger for primary amines; ACS Comb. Sci. 2012, 14, 5.
    13. V. K. Rao, B.S. Chhikara, R. Tiwari, A.N. Shirazi, K. Parang, A. Kumar; One-pot regioselective synthesis of tetrahydroindazolones and evaluation of their anticancer and Src kinase inhibition activities; Bioorg. Med. Chem. Lett. 2012, 22, 410.
    14. K. Soni, A. Kumar, A.K. Sah; Saccharide derived dinuclear Cu(II) complex: An efficient catalyst for oxidation of catechol and benzylic alcohols; Catal. Commun. 2012, 17, 95.
    15. D. Kumar, G. Patel, L. Vijayakrishnan, S. G. Dastidar, A. Ray; Design and Synthesis of 3,5-Disubstituted-1,2,4-oxadiazoles as Potent Inhibitors of Phosphodiesterase4B2; Chem. Biol. Drug. Des. 2012, 79, 810.
    16. D. Kumar, K.P. ChandraShekar, B. Mishra, A. Kumar, K. Akamatsu, E. Kusaka, T. Ito; A facile Synthesis and Cytotoxicity of a Novel Porphyrin-Cryptolepine Conjugate; Chemistry & Biology Interface, 2012, 2, 114.
    17. D. Kumar, N.M. Kumar, S. Ghosh, K. Shah; Novel bis(indolyl)hydrazide-hydrazones as potent anticancer agents; Bioorg. Med. Chem. Lett. 2012, 22, 212.

  • 2011

    1. M. Sowmiya, A.K. Tiwari, Sonu, S.K. Saha; Study on intramolecular charge transfer fluorescence properties of trans-4-[4-(N,N -dimethylamino)styryl]pyridine: Effect of solvent and pH; J. Photochem. Photobiol. A: Chem, 2011, 218, 76.
    2. A.K. Tiwari, Sonu, M. Sowmiya, S.K. Saha; Study on premicellar and micellar aggregates of gemini surfactants with hydroxyl substituted spacers in aqueous solution using a probe showing TICT fluorescence properties; J. Photochem. Photobiol. A: Chem, 2011, 223, 6.
    3. D. Kumar, N. M. Kumar, K.-H. Chang, R. Gupta, K. Shah; Synthesis and in-vitro anticancer activity of 3,5-bis(indolyl)-1,2,4-thiadiazoles; Bioorg. Med. Chem. Lett., 2011, 21, 5897.
    4. D. Kumar, G. Patel, A. K. Chavers, K.-H. Chang, K. Shah; Synthesis of novel 1,2,4-oxadiazoles and analogues as potential anticancer agents; Eur. J. Med. Chem, 2011, 46, 3085.
    5. D. Kumar, N. M. Kumar, K.-H. Chang, K. Shah; Synthesis of Novel Indolyl-1,2,4-triazoles as Potent and Selective Anticancer Agents; Chem. Biol. Drug. Des., 2011, 77, 182.
    6. D. Kumar, V. B. Reddy, K.-H. Chang, K. Shah; One-pot synthesis and anticancer studies of 2-arylamino-5-aryl-1,3,4-thiadiazoles; Bioorg. Med. Chem. Lett., 2011, 21, 2320.
    7. D. Kumar, N. M. Kumar, G. Patel, S. Gupta, R. S. Varma; A facile and eco-friendly synthesis of diarylthiazoles and diarylimidazoles in water; Tetrahedron Lett., 2011, 52, 1983.
    8. D. Kumar, V. B. Reddy, A. Kumar, D. Mandal, R. Tiwari, K. Parang; Click chemistry inspired one-pot synthesis of 1,4-disubstituted 1,2,3-triazoles and their Src kinase inhibitory activity; Bioorg. Med. Chem. Lett., 2011, 21, 449.
    9. P. Ghosh, S. S. Jaffer, T. Das, A. Maity, N. M. Kumar, D. Kumar, P. Purkayastha; Solvatochromic study of three indoloquinoline derivatives: Effect of chloro group/s on the photophysics of thecompounds; J. Luminescence, 2011, 131, 147.
    10. S. Rossiter, E. Modica, D. Kumar, S. E. Rokita; Few constraints limit the design of quinone-methide-oligonucleotide self-adducts for directing DNA alkylation; Chem. Commun., 2011, 47, 1476.
    11. D. Kumar, G. Patel, Sulfoximine Derivatives as Anticancer Agents; 2011 (Indian Patent filed).
    12. Y.-S. Tung, M. S. Coumar, Y.-S. Wu, H.-Y. Shiao, J.-Y. Chang, J.-P. Liou, P. Shukla, C.-W. Chang, C.-Y. Chang, C.-C. Kuo, T.-K. Yeh, C.-Y. Lin, J.-S. Wu, S.-Y. Wu, C.-C. Liao, H.-P. Hsieh; Scaffold-Hopping Strategy: Synthesis and Biological Evaluation of 5,6-Fused Bicyclic Heteroaromatics To Identify Orally Bioavailable Anticancer Agents; J. Med. Chem. 2011, 54, 3076.
    13. V. K. Rao, M. S. Rao, A. Kumar; Ytterbium(III) triflate: An efficient and simple catalyst for isomerization of 2´-hydroxychalcone and 2´-aminochalcones in ionic liquid; J. Heterocyclic Chem. 2011, 48, 1356.
    14. V. K. Rao, M. S. Rao, N. Jain, J. Panwar, A. Kumar; Silver triflate catalyzed synthesis of 3-aminoalkylated indoles and evaluation of their antibacterial activities; Org. Med. Chem. Lett. 2011, 1, 10.
    15. A. Kumar, M. K. Muthyala; 1-Butyl-3-methylimidazolium p-toluenesulfinate: A novel reagent for synthesis of β-ketosulfones in ionic liquid; Tetrahedron Lett. 2011, 52, 5368.
    16. V. K. Rao, B. S. Chhikara, A. N. Shirazi, R. Tiwari, K. Parang, A. Kumar; 3-Substitued indoles: One-pot synthesis and evaluation of anticancer and Src kinase inhibitory activities; Bioorg. Med. Chem. Lett. 2011, 21, 3511.
    17. A. Kumar, V. K. Rao; Microwave-assisted and Yb(OTf)3 promoted one-pot multicomponent synthesis of substituted quinolines in ionic liquid; Synlett 2011, 2157.
    18. M. K. Muthyala, V. K. Rao, A. Kumar; Cu(OTf)2 catalyzed synthesis of bis(5-methyl-2-furyl)methanes by condensation of 2-methylfuran with carbonyl compounds under solvent free conditions; Chin. J. Chem. 2011, 29, 1483.
    19. A. Kumar, M. S. Rao, V. Mehta; A simple and efficient bromoazidation of alkenes using PTT and TMSN3 in ionic liquid; Indian J. Chem. Sec. B, 2011, 50B, 1123.
    20. V. K. Rao, M. M. Kumar, A. Kumar; An efficient and simple synthesis of tetraketones catalysed by Yb(OTf)3-SiO2 under solvent free conditions; Indian J. Chem. Sec. B, 2011, 50B, 1128.
    21. B. S. Chhikara, N. S. Jean, D. Mandal, A. Kumar, K. Parang; Fatty-acyl amide derivatives of doxorubicin: Synthesis and in vitro anticancer activities; Eur. J. Med. Chem. 2011, 46, 2037.
    22. A. Kumar, I. Ahmad, B. S. Chhikara, R. Tiwari, D. Mandal, K. Parang; Synthesis of 3-phenylpyrazolopyrimidine-1,2,3-triazole conjugates and evaluation of their Src kinase inhibitory and anticancer activities; Bioorg. Med. Chem. Lett. 2011, 21, 1342.

  • 2010

    1. R.K. Roy and S. Saha; Studies of Regioselectivity of Large Molecular Systems using DFT Based Reactivity Descriptors;  Annu. Rep. Prog. Chem., Sect. C: Phys. Chem. 2010, 106, 118.
    2. S. Saha, R. K. Roy and S. Pal; CDASE: A Reliable Scheme to Explain the   Reactivity Sequence between Diels  Alder Pairs; Phys. Chem. Chem. Phys. 2010, 12, 9328.
    3. A. Kumar, M.S. Rao, and V.K. Rao; Cerium Triflate: An Efficient and Recyclable Catalyst for Chemoselective Thioacetalization of Carbonyl Compounds under Solvent-Free Conditions; Aust. J. Chem. 2010, 63, 135.
    4. A. Kumar, M.S. Rao, V.K. Rao; Sodium dodecyl sulfate-assisted synthesis of 1-(benzothiazolylamino)methyl-2-naphthols in water; Aust. J. Chem. 2010, 63, 1538.
    5. H. K. Agarwal, A. Kumar, G.F. Doncel, K. Parang; Synthesis, antiviral and contraceptive activities of nucleoside–sodium cellulose sulfate acetate and succinate conjugates; Bioorg. Med. Chem. Lett. 2010, 20, 6993.
    6. D. Kumar, S. Sundaree, G. Patel, A. Kumar; A novel and short synthesis of naturally occurring 5-(3'-indolyl)oxazoles; J. Heterocyclic Chem. 2010, 47, 1425.
    7. D. Kumar, N. M. Kumar, S. Sundaree, E.O. Johnson, K. Shah; An expeditious synthesis and anticancer activity of novel 4-(3′-indolyl)oxazoles; Eur. J. Med. Chem, 2010, 45,1244.
    8. D. Kumar, V. B. Reddy; An Efficient, One-Pot, Regioselective Synthesis of 1,4-Diaryl-1H-1,2,3-triazoles Using Click Chemistry; Synthesis, 2010, 1687.
    9. D. Kumar, N.M. Kumar, K. Akamatsu, E. Kusaka, H. Harada, T. Ito;  Synthesis and biological evaluation of indolyl chalcones as antitumor agents; Bioorg. Med. Chem Lett. 2010, 20, 3916.
    10. D. Kumar, N.M. Kumar, K.-H. Chang, K. Shah, Synthesis and Anticancer Activity of 5-(3-Indolyl)-1,3,4-Thiadiazoles; Eur. J. Med. Chem, 2010, 45, 4664.
    11. M. Sowmiya, A. K. Tiwari, S. K. Saha; Fluorescent Probe Studies of Micropolarity, Premicellar and Micellar Aggregation of Non-ionic Brij Surfactants; J. Colloid Interface Sci. 2010, 344, 97.
    12. P.U. Manohar, L. Koziol, A.I. Krylov; Effect of Heteroatom on bonding patterns and triradical stabilization energies of 2,4,6-tridehydropyridine versus 1,3,5-tridehydrobenzene: Erratum; J. Phys. Chem. A. 2010, 114, 6558.
    13. P.U. Manohar, K.R. Shamasundar, A. Bag, N. Vaval, S. Pal; On some aspects of Fock-space multi-reference coupled-cluster singles and doubles energies and optical properties; Chapter 14 in "Recent progress in coupled-cluster methods: Theory and Applications", Series: Challenges and Advances in Computational Chemistry and Physics, 2010, 11, 375; Ed. P. Carlsky, J. Paldus and J. Pittner.

  • 2009

    1. D. Kumar, S. Sundaree, E.O. Johnson, K. Shah;  An efficient synthesis and biological study of novel indolyl-1,3,4-oxadiazoles as potent anticancer agents; Bioorg. Med. Chem Lett. 2009, 19, 4492.
    2. D. Kumar, V.B. Reddy, S. Sharad, U. Dube, S. Kapur; A facile one-pot green synthesis and antibacterial activity of 2-amino-4H-pyrans and 2-amino-5-oxo-5,6,7,8-tetrahydro-4H-chromenes; European J. Med. Chem. 2009, 44, 3805.
    3. D. Kumar, G. Patel, E.O. Johnson, K. Shah; Synthesis and anticancer activities of novel 3,5-disubstituted-1,2,4-oxadiazoles; Bioorg. Med. Chem Lett. 2009, 19, 2739.
    4. D. Kumar, V.B. Reddy, R.S. Varma; A facile and regioselective synthesis of 1,4-disubstituted 1,2,3-triazoles using click chemistry; Tetrahedron Lett. 2009, 50, 2065.
    5. D. Kumar, G. Patel, V.B. Reddy; Greener and Expeditious Synthesis of 1,4-Disubstituted 1,2,3-Triazoles from Terminal Acetylenes and in situ Generated  a-Azido Ketones; Syn. Lett. 2009, 399
    6. M. Sowmiya, P. Purkayastha, A. K. Tiwari, S. S. Jafer and S. K. Saha; Characterization of guest molecule concentration dependent nanotubes of  b-cyclodextrin and their secondary assembly: Study with trans-2-[4(di-methyl amino)styryl]benzothiazole, a TICT-fluorescence probe; J.Photochem. Photobiol. A: Chem. 2009, 205, 186.
    7. S. S. Jaffer, S. K. Saha and P. Purkayastha; Fragmentation of molecule-induced  b-cyclodextrin nanotubular suprastructures Due to Drug Dosage; J. Colloid Interface Sci. 2009, 337, 294.
    8. A. Kumar, M.S. Rao, V. Kamesvarao; Cerium triflate: An efficient and recyclable catalyst for chemoselective thioacetalization of carbonyl compounds under solvent-free conditions; Aus. J. Chem. 2009 (in press).
    9. A. Kumar, I. Ahmad, M.S. Rao; Yb(OTf)3 Immobilized in [bmim][BF4]: A Simple and Efficient Catalyst for thia-Michael Addition to   a,b-Unsaturated Ketones; J. Sulfur Chem. 2009, 30, 570.
    10. D. Kumar, G. Patel, A. Kumar, R.K. Roy; Ionic Liquid Catalyzed Expeditious Synthesis of 2-Aryl-2,3-dihydroquinolin-4(1H)-ones and 2-Aryl-2,3-dihydro-4H-chromen-4-ones under Microwave Irradiation; J. Heterocycl. Chem. 2009, 46, 791.
    11. M.S. Rao, I. Ahmad, B. Khungar, A. Kumar; A Simple and Facile Synthesis of  b-Amidoalkyl naphthols Catalyzed by Ytterbium Triflate in Ionic Liquid; Can. J. Chem. 2009, 87, 714.
    12. A. Kumar, M.S. Rao, I. Ahmad, B. Khungar; An Efficient and Simple One-pot Synthesis of  b-Acetamido ketones Catalyzed by Ytterbium triflate in Ionic Liquid; Aus. J. Chem. 2009, 62, 322.
    13. A. Kumar, I. Ahmad, M.S. Rao, G. Patel and D. Kumar; An efficient PTT-mediated synthesis of  a-azidoketones in ionic liquids; Indian  J. Chem. Sec B, 2009, 48B, 611.
    14. I. R. Laskar, S. Watanabe, T. Iyoda; Tuning Surface Interactions to Control Shape and Array Behavior of Diblock Copolymer Micelles on a Silicon Substrate; Surface Science, 2009, 603, 625.
    15. S. Saha, R.K. Roy, P.W. Ayers; Are the Hirshfeld and Mulliken Population Analysis Schemes Consistent with Chemical Intuition? Int. J. Quantum Chem. 2009, 109, 1790.
    16. P. Bagaria, S. Saha, S. Murru, V. Kavala, B.K. Patel, R.K. Roy;  A Comprehensive Decomposition Analysis of Stabilization Energy (CDASE) and Its Application in Locating the Rate Determining Step of Multi-step Reactions; Published online in Phys. Chem. Chem. Phys. 2009, DOI:10.1039/B902335F.
    17. S.K. Awasthi, N. Mishra, S.K. Dixit, A. Singh, M. Yadav, S.S., Yadav, S. Rathaur; Am. J. Trop. Med. Hyg. 2009, 80, 764.
    18. P. U. Manohar, J. F. Stanton and A. I. Krylov; Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation and examples  J. Chem. Phys. 2009, 131, 114112.
    19. A. Bag, P. U. Manohar, N. Vaval and S. Pal; First- and second-order electrical properties computed at the FSMRCCSD level for excited states of closed-shell molecules using the constrained-variational approach  J. Chem. Phys. 2009, 131, 024102.
    20. P. U. Manohar, L. Koziol and A.I. Krylov; Effect of a heteroatom on bonding patterns and triradical stabilization energies of 2,4,6-tridehydropyridine versus 1,3,5-tridehydrobenzene; J. Phys. Chem. A 2009, 113, 2591.

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Established in 1944, we are one of the oldest departments on the campus. The department has grown with strong research interests in the Physical Chemistry, Synthetic Organic Chemistry, Inorganic Chemistry, Bioorganic Chemistry, Medicinal Chemistry, Theoretical and Computational Chemistry, etc.

Equipped with a state of the art instrumentation facility and research laboratories, we are counted amongst the best departments for education in Chemistry across the country.

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Birla Institute of Technology and Science, Pilani
Pilani 333031, Rajasthan (India)

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