biblio
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, “New scheme for perturbative triples correction to (0,1) sector of Fock space multi-reference coupled cluster method: Theory, implementation, and examples”, Journal of Chemical Physics, vol. 142, no. 4, p. Article No. 044113, 2015.
, “Novel 2,6-diformyl-4-methyl phenol based chemosensor for Zn-II ion by ratiometric displacement of Cd-II ion and its application for cell imaging on human melanoma cancer cells”, Journal of the Indian Chemical Society, vol. 92, no. 11, pp. 1729-1745, 2015.
, “Oxidation catalysis by large trisoctahedral gold nanoparticles: Mind the step!”, Catalysis Today, vol. 244, pp. 177-183, 2015.
, “Partial triples excitation to the fock space multi-reference singles and doubles: dipole moment of doublet radicals”, in Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010 (ICCMSE-2010), 2 Huntington Quadrangle, STE 1NO1, Melville, NY 11747-4501 USA, 2015, vol. 1642, pp. 223-226.
, “Pd loaded amphiphilic COF as catalyst for multi-fold Heck reactions, C-C couplings and CO oxidation”, Scientific Reports, vol. 5, p. 10876, 2015.
, “Pd loaded amphiphilic COF as catalyst for multi-fold Heck reactions, C-C couplings and CO oxidation”, Scientific Reports, vol. 5, p. 10876, 2015.
, “Pharmacophore and docking based virtual screening of validated mycobacterium tuberculosis targets”, Combinatorial Chemistry & High Throughput Screening, vol. 18, no. 7, pp. 624-637, 2015.
, “Prediction of bioactive compounds using computed NMR chemical shifts”, Combinatorial Chemistry & High Throughput Screening, vol. 18, no. 6, pp. 562-576, 2015.
, “Preparation of mesoporous titanosilicate with isolated Ti active centers for cyclohexene oxidation”, RSC Advances, vol. 5, no. 112, pp. 92371-92377, 2015.
, “Proline-catalyzed alpha-aminooxylation of beta-amino aldehydes: access to enantiomerically pure syn- and anti-3-amino-3-aryl-1,2-alkanediols”, Synlett, vol. 26, no. 3, pp. 355-358, 2015.
, “Protein ligand complex guided approach for virtual screening”, Combinatorial Chemistry & High Throughput Screening, vol. 18, no. 6, pp. 577-590, 2015.
, “Relativistic equation-of-motion coupled-cluster investigation of the trends of single and double ionization potentials in the He and Be isoelectronic systems”, Journal of Physics B-Atomic Molecular and Optical Physics, vol. 48, no. 11, p. 115009, 2015.
, “Relativistic extended coupled cluster method for magnetic hyperfine structure constant”, Physical Review A, vol. 91, no. 2, p. Article No. 022512, 2015.
, “Renewable fuels from biomass-derived compounds: Ru-containing hydrotalcites as catalysts for conversion of HMF to 2,5-dimethylfuran”, Catalysis Science & Technology, vol. 5, no. 3, pp. 1463-1472, 2015.
, “Reversal of H-bonding direction by N-sulfonation in a synthetic reverse-turn peptide motif”, Organic & Biomolecular Chemistry, vol. 13, no. 10, pp. 3064-3069, 2015.
, “Role of chemical reactivity and transition state modeling for virtual screening”, Combinatorial Chemistry & High Throughput Screening, vol. 18, no. 7, pp. 638-657, 2015.
, “Role of data and methods in chemoinformatics for virtual screening”, Combinatorial Chemistry & High Throughput Screening, vol. 18, no. 7, pp. 622-623, 2015.
, “Role of open source tools and resources in virtual screening for drug discovery”, Combinatorial Chemistry & High Throughput Screening, vol. 18, no. 6, pp. 528-543, 2015.
, “RXR-carbamate - a novel molecular transporter for skin”, Molecular Therapy, vol. 23, pp. S64-S64, 2015.
, “Self-templated chemically stable hollow spherical covalent organic framework”, Nature Communications, vol. 6, p. 6786, 2015.
, “Self-templated chemically stable hollow spherical covalent organic framework”, Nature Communications, vol. 6, p. 6786, 2015.
, “Silica microspheres containing high density surface hydroxyl groups as efficient epoxidation catalysts”, RSC Advances, vol. 5, no. 27, pp. 21125-21131, 2015.
, “Spirochromone-chalcone conjugates as antitubercular agents: synthesis, bio evaluation and molecular modeling studies”, RSC Advances, vol. 5, no. 129, 2015.
, “Star telechelic poly(L-lactide) ionomers”, Macromolecules, vol. 48, no. 18, pp. 6580-6588, 2015.
, “Structure mediation in substrate binding and post-translational processing of penicillin acylases: Information from mutant structures of Kluyvera citrophila penicillin G acylase”, Protein Science, vol. 24, no. 10, pp. 1660-1670, 2015.
, “Studies toward the total synthesis of cytospolide E”, Tetrahedron, vol. 71, no. 48, pp. 9088-9094, 2015.
, “Study of applications of machine learning based classification methods for virtual screening of lead molecules”, Combinatorial Chemistry & High Throughput Screening, vol. 18, no. 7, pp. 658-672, 2015.
, “Surfactant assisted formation of ruthenium nanochains under mild conditions and their catalytic CO oxidation activity”, Chemical Communications, vol. 51, no. 50, pp. 10178-10181, 2015.
, “Switching closed-shell to open-shell phenalenyl: toward designing electroactive materials”, Journal of the American Chemical Society, vol. 137, no. 18, pp. 5955-5960, 2015.
, “Synthesis and evaluation of thieno[2,3-d]pyrimidin-4(3H)-ones as potential antitubercular agents”, MedChemComm, vol. 6, no. 12, pp. 2209-2215, 2015.
, “Synthesis of N, F and S co-doped graphene quantum dots”, Nanoscale, vol. 7, no. 27, pp. 11515-11519, 2015.
, “Systematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities”, Chemical Physics Letters, vol. 635, pp. 168-173, 2015.
, “Systematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities”, Chemical Physics Letters, vol. 635, pp. 168-173, 2015.
, “Systematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities (vol 635, pg 168, 2015)”, Chemical Physics Letters, vol. 636, pp. 228-229, 2015.
, “Systematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities (vol 635, pg 168, 2015)”, Chemical Physics Letters, vol. 636, pp. 228-229, 2015.
, “Temperature-dependent raman spectroscopy of titanium trisulfide (TiS3) nanoribbons and nanosheets”, ACS Applied Materials & Interfaces, vol. 7, no. 43, pp. 24185-24190, 2015.
, “Total synthesis of sinenside A”, Organic Letters, vol. 17, no. 7, pp. 1724-1727, 2015.
, “Triterpenoid profiling and functional characterization of the initial genes involved in isoprenoid biosynthesis in neem (Azadirachta indica)”, BMC Plant Biology, vol. 15, p. Article Number: 214, 2015.
, “Tunable acid-base bifunctional catalytic activity of FeOOH in an orthogonal tandem reaction”, Catalysis Science & Technology, vol. 5, no. 8, pp. 4029-4038, 2015.
, “10000-Fold enhancement in proton conduction by doping of cesium ions in a proton-conducting zwitterionic metal-organic framework”, European Journal of Inorganic Chemistry, no. 27, pp. 4382-4386, 2016.
, “1000-fold enhancement in proton conductivity of a MOF using post-synthetically anchored proton transporters”, Scientific Reports, vol. 6, p. 32489, 2016.
, “Additive mediated syn-anti conformational tuning at nucleation to capture elusive polymorphs: remarkable role of extended pi-stacking interactions in driving the self-assembly”, Crystal Growth & Design, vol. 16, no. 4, pp. 2416-2428, 2016.
, “Alkyl-chain-separated triphenybenzene - carbazole conjugates and their derived polymers: candidates for sensory, electrical and optical materials”, Chemistry Select, vol. 1, no. 21, pp. 6649-6657, 2016.
, “Alternate synthesis of appetite suppressant (R)-2-benzylmorpholine employing Sharpless asymmetric epoxidation strategy”, Tetrahedron Letters, vol. 57, no. 8, pp. 861-863, 2016.
, “Au(I)/Ag(I) co-operative catalysis: interception of Ag-bound carbocations with α-gold(I) enals in the imino-alkyne cyclizations with N-allenamides”, Chemical Communications, vol. 52, pp. 14462-14465, 2016.
, “Building and analysis of protein-protein interactions related to diabetes mellitus using support vector machine, biomedical text mining and network analysis”, Computational Biology and Chemistry, vol. 65, pp. 37-44, 2016.
, “Calculation of hyperfine structure constants of small molecules using Z-vector method in the relativistic coupled-cluster framework”, Journal of Chemical Sciences, vol. 128, no. 10, pp. 1671-1675, 2016.
, “Can main group systems act as superior catalysts for dihydrogen generation reactions? A computational investigation”, Dalton Transactions, vol. 45, no. 14, pp. 5968-5977, 2016.
, “Characteristics of precipitation pattern in the Arabian Peninsula and its variability associated with ENSO”, Arabian Journal of Geosciences, vol. 9, no. 3, p. 186, 2016.
, “Characterizing flow and solid suspension in optimax crystallization workstation”, in North American Mixing Forum 2016 - Core Programming Area at the 2016 AIChE Annual Meeting, San Francisco; United States, 2016.
, “ChemEngine: harvesting 3D chemical structures of supplementary data from PDF files”, Journal of Cheminformatics, vol. 8, p. Article Number: 73, 2016.
, “CO oxidation on large high-index faceted Pd nanostructures”, Journal of Catalysis, vol. 337, pp. 138-144, 2016.
, “CO2 Laser direct written MOF-based metal-decorated and heteroatom-doped porous graphene for flexible all-solid-state microsupercapacitor with extremely high cycling stability”, ACS Applied Materials & Interfaces, vol. 8, no. 46, pp. 31841-31848, 2016.
, “Concise enantioselective synthesis of (+)-sertraline and (-)-CP-52002 using proline catalysis”, Tetrahedron Letters, vol. 57, no. 9, pp. 1053-1055, 2016.
, “Correlating the role of hydrophilic/hydrophobic nature of Rh(I) and Ru(II) supported organosilica/silica catalysts in organotransformation reactions”, Applied Catalysis A-General, vol. 513, pp. 138-146, 2016.
, “Culture conditions for the production of thermostable lipase by thermomyces lanuginosus”, Journal of Basic and Applied Sciences, 2016.
, “Cutaneous exposure to clinically-relevant pigeon pea (Cajanus cajan) proteins promote T(H)2-dependent sensitization and IgE-mediated anaphylaxis in Balb/c mice”, Journal of Immunotoxicology, vol. 13, no. 6, pp. 827-841, 2016.
, “Decoding the morphological diversity in two dimensional crystalline porous polymers by core planarity modulation”, Angewandte Chemie - International Edition, vol. 55, no. 27, pp. 7806-7810, 2016.
, “Decoding the morphological diversity in two dimensional crystalline porous polymers by core planarity modulation”, Angewandte Chemie - International Edition, vol. 55, no. 27, pp. 7806-7810, 2016.
, “Design, synthesis and biological evaluation of novel azaspiro analogs of linezolid as antibacterial and antitubercular agents”, European Journal of Medicinal Chemistry, vol. 122, pp. 475-487, 2016.
, “Disruption of native beta-turns: consequence of folding competition between native and orthanilic acid proline-based pseudo beta-turn”, European Journal of Organic Chemistry, no. 7, pp. 1380-1388, 2016.
, “Dynamic, reversible oxidative addition of highly polar bonds to a transition metal”, Journal of the American Chemical Society, vol. 138, no. 49, pp. 16140-16147, 2016.
, “Earth abundant iron-rich N-doped graphene based spacer and cavity materials for surface plasmon-coupled emission enhancements”, ACS Applied Materials & Interfaces, vol. 8, no. 19, pp. 12324-12329, 2016.
, “Effect of donors on the activation mechanism in ziegler-natta catalysis: a computational study”, Chemcatchem, vol. 8, no. 10, pp. 1809-1818, 2016.
, “Effect of mixed acid catalysis on pretreatment and enzymatic digestibility of sugar cane bagasse”, Energy & Fuels, vol. 30, no. 9, pp. 7310-7318, 2016.
, “Effect of out-of-plane alkyl group's position in dye-sensitized solar cell efficiency: a structure-property relationship utilizing indoline-based unsymmetrical squaraine dyes”, ACS Applied Materials & Interfaces, vol. 8, no. 51, pp. 35353-35367, 2016.
, “Effective and selective oxidation of 2-butanol over Mn supported catalyst systems”, Applied Catalysis A-General, vol. 525, pp. 237-246, 2016.
, “Effective and selective oxidation of 2-butanol over Mn supported catalyst systems”, Applied Catalysis A-General, vol. 525, pp. 237-246, 2016.
, “Effects of thermal treatment of ZnO-ZnCr2O4 catalyst on the particle size and product selectivity in dehydrocyclization of crude glycerol and ethylenediamine”, Kinetics and Catalysis, vol. 57, no. 5, pp. 602-609, 2016.
, “Efficient cellular entry of (r-x-r)-type carbamate-plasmid DNA complexes and its implication for noninvasive topical DNA delivery to skin”, Molecular Pharmaceutics, vol. 13, no. 6, pp. 1779-1790, 2016.
, “Enhanced clathrate hydrate formation kinetics at near ambient temperatures and moderate pressures: Application to natural gas storage”, Fuel, vol. 182, pp. 907-919, 2016.
, “Evaluation of uttroside B, a saponin from Solanum nigrum Linn, as a promising chemotherapeutic agent against hepatocellular carcinoma”, Scientific Reports, vol. 6, p. Article Number: 36318, 2016.
, “Evaluation of uttroside B, a saponin from Solanum nigrum Linn, as a promising chemotherapeutic agent against hepatocellular carcinoma”, Scientific Reports, vol. 6, p. Article Number: 36318, 2016.
, “Exploration of the diastereoselectivity in an unusual Grignard reaction and its application towards the synthesis of styryl lactones 7-epi-(+)-goniodiol and 8-epi-(-)-goniodiol”, RSC Advances, vol. 6, no. 56, pp. 50721-50725, 2016.
, “Exploring activity differences between the hydroformylation catalysts: Insights from theory”, Journal of Organometallic Chemistry, vol. 801, pp. 30-41, 2016.
, “Exploring the reducing role of boron: added insights from theory”, Dalton Transactions, vol. 45, no. 14, pp. 5978-5988, 2016.
, “Facile access to a Ge(II) dication stabilized by isocyanides”, Chemical Communications, vol. 52, no. 50, pp. 7890-7892, 2016.
, “Gold incorporated mesoporous silica thin film model surface as a robust SERS and catalytically active substrate”, Molecules, vol. 21, no. 5, p. 667, 2016.
, “Highly stable In-SBA-15 catalyst for vapor phase Beckmann rearrangement reaction”, Microporous and Mesoporous Materials, vol. 234, pp. 293-302, 2016.
, “High-Performance flexible solid-state supercapacitor with an extended nanoregime interface through in situ polymer electrolyte generation”, ACS Applied Materials & Interfaces, vol. 8, no. 2, pp. 1233-1241, 2016.
, “High-Performance flexible solid-state supercapacitor with an extended nanoregime interface through in situ polymer electrolyte generation”, ACS Applied Materials & Interfaces, vol. 8, no. 2, pp. 1233-1241, 2016.
, “Intramolecular dehydrogenative coupling of 2,3-diaryl acrylic compounds: access to substituted phenanthrenes”, Journal of Organic Chemistry, vol. 81, no. 13, pp. 5663-5669, 2016.
, “Large trisoctahedral Au nanoparticles encapsulated inside porous silica catalyses CO oxidation at room temperature: probing the effect of encapsulation and the role of step atoms and interfaces”, Applied Catalysis A-General, vol. 524, pp. 1-7, 2016.
, “Low band gap benzimidazole COF supported Ni3N as highly active OER catalyst”, Advanced Energy Materials, vol. 6, no. 24, p. Article No:1601189, 2016.
, “Low band gap benzimidazole COF supported Ni3N as highly active OER catalyst”, Advanced Energy Materials, vol. 6, no. 24, p. Article No:1601189, 2016.
, “Low-overpotential electrocatalytic water splitting with noble-metal-free nanoparticles supported in a sp(3) n-rich flexible COF”, Advanced Energy Materials, vol. 6, no. 13, p. Article No. 1600110, 2016.
, “Mechanistic insights into pincer-ligated palladium-catalyzed arylation of azoles with aryl Iodides: evidence of a Pd-II-Pd-IV-Pd-II pathway”, Organometallics, vol. 35, no. 6, pp. 875–886, 2016.
, “Memory booster plant Bacopa monniera (brahmi): biotechnology and molecular aspects of bacoside biosynthesis”, in Medicinal plants - recent advances in research and development, Singapore: Springer , 2016, pp. 167-189.
, “Molecules with O-acetyl group protect protein glycation by acetylating lysine residues”, RSC Advances, vol. 6, no. 70, pp. 65572-65578, 2016.
, “Naturally occurring anti-TB agents: isolation, chemical transformations and in vitro antitubercular activities of secondary metabolites of rhizomes of alpinia galanga”, Planta Medica International Open, vol. 3, no. 3, pp. e55-e59, 2016.
, “Nevirapine loaded core shell gold nanoparticles by double emulsion solvent evaporation: invitro and in vivo evaluation”, Current Drug Delivery, vol. 13, no. 7, pp. 1071-1083, 2016.
, “Palladium-catalyzed internal nucleophile-assisted hydration-olefin insertion cascade: diastereoselective synthesis of 2,3-dihydro-1H-inden-1-ones”, Organic Letters, vol. 18, no. 14, pp. 3442-3445, 2016.
, “Passive microrheology in the effective time domain: analysing time dependent colloidal dispersions”, Soft Matter, vol. 12, no. 39, pp. 8167-8176, 2016.
, “Phenylacetylene hydrogenation on Au@Ni bimetallic core-shell nanoparticles synthesized under mild conditions”, Catalysis Science & Technology, vol. 6, no. 3, pp. 708-712, 2016.
, “Phenylacetylene hydrogenation on Au@Ni bimetallic core-shell nanoparticles synthesized under mild conditions”, Catalysis Science & Technology, vol. 6, no. 3, pp. 708-712, 2016.
, “Porous thin films towards bridging the material gap in heterogeneous catalysis”, Catalysis, Structure & Reactivity, vol. 2, no. 1-4, pp. 1-12, 2016.
, “Potential dual role of eugenol in inhibiting advanced glycation end products in diabetes: proteomic and mechanistic insights”, Scientific Reports, vol. 6, 2016.
, “Prediction of reactivity ratios in free radical copolymerization from monomer resonance-polarity (Q-e) parameters: genetic programming-based models”, International Journal of Chemical Reactor Engineering, vol. 14, no. 1, pp. 361-372, 2016.
, “Pretreatment and enzymatic process modification strategies to improve efficiency of sugar production from sugarcane bagasse”, 3 Biotech, vol. 6, p. Article Number: 126, 2016.

