Browsing Computational Sciences-Research Publications by Title
Now showing items 30-49 of 54
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HeH+Collisions with H2: Rotationally Inelastic Cross Sections and Rate Coefficients from Quantum Dynamics at Interstellar Temperatures
(American Chemical Society, 2022-04-01)We report for the first time an accurate ab initio potential energy surface for the HeH+-H2system in four dimensions (4D) treating both diatomic species as rigid rotors. The computed ab initio potential energy point values ... -
Hypothalamic Kisspeptin Neurons: Integral Elements of the GnRH System
(Institute for Ionics, 2022-07-07)Highly sophisticated and synchronized interactions of various cells and hormonal signals are required to make organisms competent for reproduction. GnRH neurons act as a common pathway for multiple cues for the onset of ... -
Interplay of KNDy and nNOS neurons: A new possible mechanism of GnRH secretion in the adult brain
(Elsevier Sp. z o.o., 2021-09-09)Reproduction in mammals is favoured when there is sufficient energy available to permit the survival of offspring. Neuronal nitric oxide synthase expressing neurons produce nitric oxide in the proximity of the gonadotrop ... -
Intramolecular Singlet Fission: Insights from Quantum Dynamical Simulations
(American Chemical Society, 2018)We investigate the dynamics of intramolecular singlet fission in a dimer consisting of two pentacene-based chromophores covalently bonded to a phenylene spacer using an approach that combines high-level ab initio multireference ... -
A PASE Approach towards (Adamantyl-1)-, Alkyl- and (Het)Aryl-Substituted [1, 2,4]triazolo[1, 5-d][1, 2,4]triazines: A Sequence of Two Solvent-Free Reactions Bearing Lower E-Factors
(Wiley-Blackwell, 2018)A Pot, Atom, Step Economic (PASE) approach is reported towards [1, 2,4]triazolo[1, 5-d][1, 2,4]triazines, substituted with the azole ring with pharmacophore residues, such as 1-adamantyl or 2-furanyl moieties, naproxen ... -
Pd/C-Catalyzed Carbonylative Amidation for the Synthesis of 2-Carboxamidocyclohexane-1,3-diones
(American Chemical Society, 2023-10-05)Herein, a first-ever heterogeneous Pd/C-catalyzed single-step tandem approach for the synthesis of 2-carboxamidocyclohexane-1,3-diones via direct carbonylative C-H amidation of cyclohexane-1,3-diones is reported. The ... -
Photophysical properties of push-pull 8-aryl-deoxyguanosine probes within duplex and G-quadruplex structures
(Royal Society of Chemistry, 2016)In this study, we outline the structural and photophysical properties of donor-acceptor (D-A) 8-aryl-2?-deoxyguanosine (8aryldG) probes within duplex and G-quadruplex (GQ) structures produced by the thrombin binding aptamer ... -
Phylogenetic analysis of viral protein 2 of blue tongue virus
(New Delhi Publisher, 2016)Phylogenetic analysis of viral protein 2 of blue tongue virus -
PPInS: a repository of protein-protein interaction sitesbase
(Nature Publishing Group, 2018)Protein-Protein Interaction Sitesbase (PPInS), a high-performance database of protein-protein interacting interfaces, is presented. The atomic level information of the molecular interaction happening amongst various protein ... -
Rational design of drug-like compounds targeting Mycobacterium marinum MelF protein
(Public Library of Science, 2017)The mycobacterial mel2 locus (mycobacterial enhanced infection locus, Rv1936-1941) is Mycobacterium marinum and M. tuberculosis specific, which can withstand reactive oxygen species (ROS) and reactive nitrogen species (RNS) ... -
Recent advances and challenges of carbon nano onions (CNOs) for application in supercapacitor devices (SCDs)
(Elsevier Ltd, 2023-06-26)Since the discovery of CNOs, the number of publications and citations related to these carbon nanostructures research are still growing, indicating their strange behavior attracting the attention of the scientific community. ... -
Relative stabilities and the spectral signatures of stacked and hydrogen-bonded dimers of serotonin
(Taylor and Francis Ltd., 2015)The O-HsssN hydrogen-bonded dimer of serotonin is shown to be more stable than the stacked dimer in its ground electronic state, by using the M?ller-Plesset second-order perturbation theory (MP2) and the 6-31g??basis set. ... -
Rotational state-changes in C5N? by collisions with He and H2
(Oxford University Press, 2023-04-28)The anion C5N? is one of the largest linear (C, N)-bearing chains detected in the interstellar medium. Here we present and discuss the general features of new ab initio potential energy surfaces describing the interaction ... -
Solvent-free synthesis of (poly)thiacalix[n]arenes: The evaluation of possible mechanism based on semi-preparative HPLC separation and mass-spectrometric investigation of the reaction products
(Arkat, 2017)The interaction between p-tert-butylphenol and elemental sulfur (S8) in alkaline condition in absence of solvent at 150-170 ?C have been studied. (Poly)thiacalix[n]arenes with the phenol units connected by bi- and trisulfide ... -
Solvent-free synthesis of 5-(aryl/alkyl)amino-1,2,4- triazines and a-arylamino-2,2 0 -bipyridines with greener prospects
(RSC Publishing, 2017)A green and highly efficient method has been developed for the synthesis of 5-(aryl/alkyl)amino-1,2,4-triazines and α-arylamino-2,2′-bipyridines according to the principles of atom economy. It has been performed by two ... -
Solvent-free synthesis of 5-(aryl/alkyl)amino-1,2,4-triazines and ?-arylamino-2,2?-bipyridines with greener prospects
(Royal Society of Chemistry, 2017)A green and highly efficient method has been developed for the synthesis of 5-(aryl/alkyl)amino-1,2,4-triazines and ?-arylamino-2,2?-bipyridines according to the principles of atom economy. It has been performed by two ... -
Spin-polarized linear dispersions, lattice dynamics and transport properties of quaternary Heusler alloys (LiMgXSb)
(Elsevier Ltd, 2023-01-16)In this study, we are predicting a new class of materials obtained by substituting a magnetic transition metal ion in quaternary Heusler alloys with the formula LiMgXSb (X = Co, Cr, Fe, Mn). We found that all the studied ... -
Studies on the interactions of 5-R-3-(2-pyridyl)-1,2,4-triazines with arynes: inverse demand aza-Diels-Alder reaction versus aryne-mediated domino process
(Royal Society of Chemistry, 2018)The interactions between substituted 5-R-3-(pyridyl-2)-1,2,4-triazines with in situ generated substituted aryne intermediates have been studied. The reaction afforded either inverse demand (ID) aza-Diels-Alder products or ... -
A study of mechanistic mapping of novel SNPs to male breast cancer
(Humana Press Inc., 2019)Alterations in BRCA2, PALB2, CHEK2, and p53 genes have been identified for their association with male breast cancer in various studies. The incidence of male breast cancer in India is consistent with its global rate. The ... -
Supported-Pd catalyzed tandem approach for N-arylbenzamides synthesis
(Elsevier B.V., 2021-11-21)Aryl iodides as dual arylating agent for C-terminal from oxalic acid [(CO2H)2] and N-terminal from sodium azide (NaN3) for N-aryl benzamides (Ar-CO-NH-Ar) synthesis is a rare invention which has been attempted successfully ...