Search Results - "Gadre, R."

Electrostatic Potential Topology for Probing Molecular Structure, Bonding and Reactivity by Gadre, Shridhar R., Suresh, Cherumuttathu H., Mohan, Neetha

“…Following the pioneering investigations of Bader on the topology of molecular electron density, the topology analysis of its sister field viz. molecular…”
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Molecular Tailoring Approach for the Estimation of Intramolecular Hydrogen Bond Energy by Deshmukh, Milind M., Gadre, Shridhar R.

“…Hydrogen bonds (HBs) play a crucial role in many physicochemical and biological processes. Theoretical methods can reliably estimate the intermolecular HB…”
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Construction of Enantiopure Pyrrolidine Ring System via Asymmetric [3+2]-Cycloaddition of Azomethine Ylides by Pandey, Ganesh, Banerjee, Prabal, Gadre, Smita R

“…In the last two decades, extensive studies have been performed in the area of asymmetric [3+2]-cycloaddition of azomethine ylides employing all three possible…”
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Direct and Reliable Method for Estimating the Hydrogen Bond Energies and Cooperativity in Water Clusters, Wn, n = 3 to 8 by Ahirwar, Mini Bharati, Gadre, Shridhar R, Deshmukh, Milind M

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Vibrational infrared and Raman spectra of polypeptides: Fragments-in-fragments within molecular tailoring approach by Sahu, Nityananda, Gadre, Shridhar R

“…The present work reports the calculation of vibrational infrared (IR) and Raman spectra of large molecular systems employing molecular tailoring approach…”
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Accurate vibrational spectra via molecular tailoring approach: a case study of water clusters at MP2 level by Sahu, Nityananda, Gadre, Shridhar R

“…In spite of the recent advents in parallel algorithms and computer hardware, high-level calculation of vibrational spectra of large molecules is still an…”
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Estimation of N−H···OC Intramolecular Hydrogen Bond Energy in Polypeptides by Deshmukh, Milind M, Gadre, Shridhar R

“…The previously proposed molecular tailoring approached (MTA) [Deshmukh, M. M.; Gadre, S. R.; Bartolotti, L. J. J. Phys. Chem. A 2006, 110, 12519] for the…”
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Facilitating Minima Search for Large Water Clusters at the MP2 Level via Molecular Tailoring by Furtado, Jonathan P, Rahalkar, Anuja P, Shanker, Sudhanshu, Bandyopadhyay, Pradipta, Gadre, Shridhar R

“…Water clusters (H2O)20 and (H2O)25 are explored at the Møller–Plesset second-order perturbation (MP2) level of theory. Geometry optimization is carried out on…”
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Intramolecular Hydrogen Bonding and Cooperative Interactions in Carbohydrates via the Molecular Tailoring Approach by Deshmukh, Milind M, Bartolotti, Libero J, Gadre, Shridhar R

“…In spite of many theoretical and experimental attempts for understanding intramolecular hydrogen bonding (H-bonding) in carbohydrates, a direct quantification…”
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Modulation of δ-aminolevulinic acid dehydratase activity by the sorbitol-induced osmotic stress in maize leaf segments by Jain, M., Tiwary, S., Gadre, R.

“…Osmotic stress induced with 1 M sorbitol inhibited δ-aminolevulinic acid dehydratase (ALAD) and aminolevulinic acid (ALA) synthesizing activities in etiolated…”
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Structure and Stability of Water Clusters (H2O) n , n = 8−20:  An Ab Initio Investigation by Maheshwary, Shruti, Patel, Nitin, Sathyamurthy, Narayanasami, Kulkarni, Anant D, Gadre, Shridhar R

“…Extensive ab initio calculations have been performed using the 6-31G(d,p) and 6-311++G(2d,2p) basis sets for several possible structures of water clusters…”
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Estimation of Intramolecular Hydrogen Bond Energy via Molecular Tailoring Approach by Deshmukh, Milind M, Gadre, Shridhar R, Bartolotti, Libero J

“…A novel method, based on the molecular tailoring approach for estimating intramolecular hydrogen bond energies, is proposed. Here, as a case study, the O−H···O…”
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Production of bikaverin by a Fusarium fujikuroi mutant in submerged cultures by Lale, G. J., Gadre, R. V.

“…A variety of mutants having different colony characteristics, morphology and soluble pigmentation were generated from Fusarium fujikuroi by exposure to UV…”
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Appraisal of Through-Bond and Through-Space Substituent Effects via Molecular Electrostatic Potential Topography by Sayyed, Fareed Bhasha, Suresh, Cherumuttathu H., Gadre, Shridhar R.

“…Through-bond (TB) and through-space (TS) substituent effects in substituted alkyl, alkenyl, and alkynyl arenes are quantified separately using molecular…”
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Production of beta-carotene by a mutant of Rhodotorula glutinis by Bhosale, P.B, Gadre, R.V

“…Wild strains of Rhodotorula glutinis and R. rubra were investigated concerning their carotenoid production, proportion of beta-carotene and cell mass yield. R…”
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Molecular Tailoring Approach: A Route for ab Initio Treatment of Large Clusters by Sahu, Nityananda, Gadre, Shridhar R

“…Conspectus Chemistry on the scale of molecular clusters may be dramatically different from that in the macroscopic bulk. Greater understanding of chemistry in…”
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Quantum Chemical Investigations on Molecular Clusters by Gadre, Shridhar R, Yeole, Sachin D, Sahu, Nityananda

“…A look at quantum chemical investigations on molecular clusters is presented. The generation of gas phase molecular clusters and the classification of…”
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Direct and Reliable Method for Estimating the Hydrogen Bond Energies and Cooperativity in Water Clusters, W n , n = 3 to 8 by Ahirwar, Mini Bharati, Gadre, Shridhar R, Deshmukh, Milind M

“…No direct method for estimating the individual O–H···O hydrogen bond (H-bond) energies in water clusters (W n ) exists in the literature. In this work, we…”
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Production and properties of an alkaline, thermophilic lipase from Pseudomonas fluorescens NS2W by KULKARNI, N, GADRE, R. V

“…Eighteen bacterial strains were isolated from soil samples and screened for alkaline, thermophilic lipase production. Pseudomonas fluorescens NS2W was selected…”
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β-Carotene production in sugarcane molasses by a Rhodotorula glutinis mutant by BHOSALE, P, GADRE, R. V

“…Several wild strains and mutants of Rhodotorula spp. were screened for growth, carotenoid production and the proportion of -carotene produced in sugarcane…”
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