@article { ISI:000266061500016,
	title = {Dependence of Si-29 NMR chemical shielding properties of precursor silicate species, Q(0) on its local structure at the pre-nucleation stages of zeolite synthesis - a DFT based computational correlation},
	journal = {Microporous and Mesoporous Materials},
	volume = {122},
	number = {1-3},
	year = {2009},
	month = {JUN},
	pages = {105-113},
	publisher = {ELSEVIER SCIENCE BV},
	address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS},
	abstract = {<p>The exploration for new zeolite structures with tailored framework architectures for enhanced catalytic applications requires the knowledge about their nucleation and crystallization at molecular level. Nuclear magnetic resonance (NMR) is one of the most widely tried techniques to understand this. However, by NMR, it is difficult to accurately assign the molecular level precursor silicate structures at the pre-nucleation stages of zeolite synthesis. Hence, understanding the chemical shielding of such precursor molecules using quantum mechanical (QM) computations is extremely useful. Alkali is a fundamental component in the alkali based hydrothermal zeolite synthesis and its nature plays a major role. In the present report, we attempt to understand the differences in the local structure of the primary building block such as Si(OH)(4) (Q(0) silicate species) due to the associated alkali and their influence on NMR chemical shielding properties. Present work reports the calculation of Si-29 NMIR isotropic chemical shifts of T species with different cations such as Na, K and Ca using density functional theory (DFT). Results of natural bonding orbital (NBO) analysis, Perturbation theory energy analysis and electron density iso-surfaces were employed to obtain a deeper insight about their influence on the chemical shielding and on zeolite synthesis. (C) 2009 Elsevier Inc. All rights reserved.</p>},
	keywords = {Ab initio method, Density Functional Theory (DFT), Electron density, NBO analysis, Perturbation theory, Q(0) silicate species, Si-29 NMR chemical shift, synthesis, zeolite},
	issn = {1387-1811},
	doi = {10.1016/j.micromeso.2009.02.022},
	author = {Selvaraj, Kaliaperumal and Kurian, Reshmi}
}
@article {49055,
	title = {Computational identification of most potent atom pair catalysts for electrocatalytic nitrogen reduction reaction over hydrogen evolution reaction},
	journal = {Inter.},
	volume = {58},
	year = {2024},
	month = {MAR },
	pages = {1345-1358},
	type = {Article},
	abstract = {<p>
	Robust electrocatalytic atom pair compositions (APCs) where Nitrogen Reduction Reaction (NRR) is more enhanced over competing Hydrogen Evolution Reaction (HER) is searched for using computational studies based on Density Functional Theory based methods. Atomic pairs are anchored on mechanically and thermally stable graphene surfaces. A wide range of transition metal based atom pair compositions from 3d, 4d, and 5d groups are systematically investigated for reduction of dinitrogen molecule with lower reduction barrier as compared to HER. APR compositions of Ni-Rh with an overall limiting potential of -0.22 V, Fe-W with an overall limiting potential of -0.26 V and Co-Pt with an overall limiting potential of -0.28 V are identified as the most potent atomic pairs for enhanced nitrogen reduction reaction over the HER. Finally, the performance of most potent composition, viz., Ni-Rh is validated to be consistent with respect to their thermodynamic stability and performance within the solvent effects.</p>
},
	keywords = {Atom pair catalysts, Density Functional Theory (DFT), Electrochemical nitrogen reduction reaction (eNRR), hydrogen evolution reaction (HER), IR stretching frequencies, N-N bond length},
	issn = {0360-3199},
	doi = {10.1016/j.ijhydene.2024.01.203},
	author = {Verma, Tushar Singh and Dar, Afshana Hassan and Dar, Manzoor Ahmad and Selvaraj, Kaliaperumal and Krishnamurty, Sailaja}
}
