A5008394844- Magnetic Properties of Alloys
- Magnetic Properties and Applications
- Magnetic properties of thin films
- Microstructure and Mechanical Properties of Steels
- Rare-earth and actinide compounds
- Metal-Catalyzed Oxygenation Mechanisms
- Ionic liquids properties and applications
- Crystallization and Solubility Studies
- Advanced Battery Materials and Technologies
- X-ray Diffraction in Crystallography
- Synthetic Organic Chemistry Methods
- Polyoxometalates: Synthesis and Applications
- Advancements in Battery Materials
- Metal complexes synthesis and properties
- Organometallic Complex Synthesis and Catalysis
- Copper Interconnects and Reliability
- Metallurgical and Alloy Processes
- Metallic Glasses and Amorphous Alloys
- Membrane Separation Technologies
- Hydrogen Storage and Materials
- Computational Drug Discovery Methods
- Chemical Synthesis and Analysis
- Free Radicals and Antioxidants
- Surface and Thin Film Phenomena
- Machine Learning in Materials Science
Stanley Medical College
2025
Defence Metallurgical Research Laboratory
2009-2024
Samsung (India)
2015-2020
Samsung (South Korea)
2020
Research & Development Institute
2016
Heidelberg University
2010-2012
University of Manchester
2009-2011
Indian Institute of Science Bangalore
2006
Northern Illinois University
2006
University of Hyderabad
2006
An elusive S=3/2 oxocobalt(IV) complex is stabilized by a Lewis acid interaction with scandium(III) ion. The {CoIV-O-Sc}3+ unit, characterized spectroscopic and DFT methods, stronger electron-transfer H-atom abstraction agent but weaker oxo-transfer than the corresponding {FeIVO} (see scheme; L=tris[2-(N-tetramethylguanidyl)ethyl]amine). Detailed facts of importance to specialist readers are published as "Supporting Information". Such documents peer-reviewed, not copy-edited or typeset....
This study describes the relative effect on permanent magnet characteristics viz. remanence (Br), intrinsic coercivity (Hci), Curie temperature (TC), and rectangularity of demagnetization curve, when Al, Cu, Ga, Nb are added individually to NdFeB. Each elemental addition causes significant improvement in Hci but level differs from one additive element other. The is favored over other elements for realizing maximum enhancement curve. microstructural features sintered samples NdFeB with show...
Abstract Much of computational materials science has focused on fast and accurate forward predictions properties, for example, given a molecular structure predict its electronic properties. This is achieved with first principles calculations more recently through machine learning approaches, since the former computation-intensive not practical high-throughput screening. Searching right material any application, though follows an inverse path—the desired properties are task to find materials....
Background Judicious utilisation of tertiary care facilities through appropriate risk stratification assumes priority, in a raging pandemic, the nature delta variant-predominated second wave COVID-19 pandemic India. Prioritisation care, scientifically validated score, would maximise recovery without compromising individual safety, but importantly straining health system. Methods De-identified data confirmed patients admitted to hospital South India, between April 1, 2021 and July 31, 2021,...
Syringomycin halogenase (SyrB2) is a non-heme Fe(II)/alpha-ketoglutarate (alphaKG)-dependent enzyme which catalyses halogenation of saturated hydrocarbons, but unlike other closely related enzymes, does not catalyse the corresponding hydroxylation reaction. We have carried out density functional theory (DFT) calculations to try understand this specificity. Calculations include only basic six coordinate iron centre suggest that both and are feasible by rebound mechanism. reaction inhibited...
Seltene Spezies: Ein schwer fassbarer Oxocobalt(IV)-Komplex mit S=3/2 wurde mithilfe einer Lewis-Säure-Wechselwirkung einem Sc3+-Ion stabilisiert. Die CoIV-O-Sc3+-Einheit, die durch verschiedene spektroskopische und DFT-Methoden charakterisiert wurde, zeigt stärkeres Elektronentransfer- H-Abstraktionsvermögen, dafür aber langsameren Oxo-Transfer als der entsprechende FeIVO-Komplex (siehe Schema; L=Tris[2-(N-tetramethylguanidyl)ethyl]amin). Detailed facts of importance to specialist readers...
The reactivity of copper complexes three different second-generation bispidine-based ligands (bispidine = 3,7-diazabicyclo[3.3.1]nonane; mono- and bis-tetradentate; exclusively tertiary amine donors) with dioxygen [(reversible) binding by copper(I)] is reported. UV–vis, electrospray ionization mass spectrometry, electron paramagnetic resonance, vibrational spectra (resonance Raman) the adducts indicate that, depending on ligand reaction conditions, several species (mono- dinuclear, superoxo,...
The potential energy surfaces for ring-closing metathesis reactions of a series simple α,ω-dienes which lead to 5-10 membered ring products, have been explored using density functional theory methods. We investigated both the conformational aspects hydrocarbon chain during course reactions, as well stationary structures on corresponding surfaces. Extensive searches reveal that reaction proceeds via conformation would be expected cycloalkene product, though most unexpectedly, cyclohexene...
The thermodynamic effective molarities of a series simple cycloalkenes, synthesised from α,ω-dienes by reaction with Grubbs' second generation precatalyst, have been evaluated. Effective were measured small scale metathesis reactions and agreed well empirical predictions derived the number rotors product ring strain. use electronic structure calculations (at M06-L/6-311G** level theory) was explored for predicting in ring-closing metathesis. However, it found that necessary to apply...
An intermetallic compound of nominal composition Tb0.3Dy0.7Fe1.95 was conventionally cast in the form cylindrical rods 8mm diameter and directionally solidified by zoning at three different growth rates. Compounds same were also 20mm modified Bridgman technique, two The microstructure compounds has been investigated as a function solidification rate compared with that compound. observed microstructural features these samples have correlated magnetostriction measured on corresponding samples....
The usual assumption of the extra stability icosahedral boranes (2) over pentagonal-bipyramidal (1) is reversed by substitution a vertex group 13 metal. This preference result geometrical requirements for optimum overlap between five-membered face ligand and metal fragment. Isodesmic equations calculated at B3LYP/LANL2DZ level indicate that 1-M-2,4-C2B4H7 varies from 14.44 kcal/mol (M = Al) to 15.30 Tl). Similarly, M(2,4-C2B4H6)21- more stable than M(2,4-C2B9H11)21- 9.26 6.75 (MC2B4H6)2...
A set of mathematical expressions to predict redox potentials and frontier orbital energy levels for organic molecules as a function structural features is proposed. This achieved by using the principal component regression method on reduction potential (Ered), oxidation (Eox), highest occupied molecular (HOMO), lowest unoccupied (LUMO) values calculated density functional theory (DFT) training consisting 77 547 from PubChem database. The first allows prediction Ered, Eox, HOMO, LUMO...
The effect of hydrostatic pressure and magnetic field on the properties phase transformation in Ni46Mn41In13 Heusler alloy was investigated. Pressure (P)-magnetic (H)-temperature (T) diagram has been constructed from experimental results. In P–T contour diagram, slope austenite-martensite boundary line appears positive (dT/dP > 0), while it negative (dT/dH < 0) H–T contour. results revealed that have opposite stabilization. combined martensitic transition led to two important...