Zobrazeno 1 - 10
of 60
pro vyhledávání: '"Arup Kumar Pathak"'
Experimental and theoretical validation for transmutation of palladium at electrochemical interfaces
Autor:
Trilochan Gadly, Suhas Phapale, Sunita Gamre, Pankaj Jain, Harishyam Kumar, Sanjeev Kumar Poudel, Shraddha Desai, Arup Kumar Pathak, Ashutosh Srivastava, Amit Kumar, Rupali Pal, Pallavi Chandwadkar, Celin Acharya, A. K. Bakshi, Salil Varma, Birija S. Patro, Dibakar Goswami
Publikováno v:
Scientific Reports, Vol 14, Iss 1, Pp 1-12 (2024)
Abstract Electrolysis of D2O may be used as a portable neutron source with numerous applications without the complexity of huge reactor operations. Herein, we report reproducible fast neutron generation by electrolysis of D2O using palladium cathode
Externí odkaz:
https://doaj.org/article/10293230349b44c29b56255f087e8dc4
Autor:
Sandeep Verma, Arup Kumar Pathak
Publikováno v:
Liquids, Vol 3, Iss 3, Pp 278-287 (2023)
The hydration of phosphate ions, an essential component of many biological molecules, is studied using all-atom molecular dynamics (MD) simulation and quantum chemical methods. MD simulations are carried out by employing a mean-field polarizable wate
Externí odkaz:
https://doaj.org/article/c133f55cc23f4560ac4e602392723c3a
Publikováno v:
Journal of Biomolecular Structure and Dynamics. :1-11
Uranium is routinely handled in various stages of nuclear fuel cycle and its association with human serum albumin (HSA) has been reported in literature, however, their binding characteristics still remains obscure. The present study aims to understan
Publikováno v:
Inorganic Chemistry Frontiers. 8:3815-3829
Pd complexes [Pd(P∩P)(4-Sepy)2] of 4-pyridylselenolate (4-Sepy) and diphosphines (P∩P = dppe (1,2-bis(diphenylphosphino)ethane), dppf (1,1′-bis(diphenylphosphino)ferrocene) and Xantphos (4,5-bis(diphenylphosphino)-9,9-dimethylxanthene)) have be
Autor:
Arup Kumar Pathak, Alok Samanta
Publikováno v:
New Journal of Chemistry. 45:6872-6879
The ab initio electronic structure method, namely, second-order Moller–Plesset (MP2) perturbation theory with correlated consistent basis functions such as aug-cc-pVTZ is used to study the structures, energetics, and photoelectron spectral properti
Autor:
Arup Kumar Pathak, Tijo Vazhappilly
Publikováno v:
Journal of Nuclear Materials. 519:128-136
The structural, mechanical and thermal properties of fuel materials going through fission process are prime concern in the context of safe nuclear reactor operations. The interaction of fission products with the nuclear fuel significantly changes the
Autor:
Arup Kumar Pathak, Tusar Bandyopadhyay
Publikováno v:
Journal of Chemical Theory and Computation. 15:2706-2718
Temperature induced dynamical transition (DT), associated with a sharp rise in molecular flexibility, is well-known to be exhibited between 270 and 280 K in glycerol to 200-230 K in hydrated biomolecules and is controlled by diffusivity (viscosity) o
Publikováno v:
Chemical Physics Letters. 716:93-101
Second order Moller–Plesset (MP2) perturbation theory with 6-311++G (d, p) as well as aug-cc-pvtz basis sets are applied to find the minimum number of water molecules necessary to transform the neutral form of amino-acids into the zwitterionic form
Autor:
Tijo Vazhappilly, Arup Kumar Pathak
Publikováno v:
Solid State Communications. 347:114739
Autor:
Alok Samanta, Arup Kumar Pathak
Publikováno v:
Molecular Physics. 115:2508-2514
Statistical mechanics and generalised linear response theory based approaches are employed to derive the analytical expressions for size-dependent dielectric constant and normalised orientation polarisation of solvents. As an illustrative example, wa