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Ab initio potential energy surfaces of HCS+: A study of the ground and the low-lying excited electronic states

Kaur, R.; Dhilip, T.J. (2016-11-15)

Three dimensional ab initio potential energy surfaces (PESs) have been computed for the ground state and low-lying excited states of HCS+ molecular ion using the internally contracted multi-reference (single and double) ...

Ab initio study of metal-decorated carbon and silicon prismanes as the selective CO2 adsorbents

Salem, M A.; Jalali, A; Maleki, F G; Kumar, A; Kaya, S; Sangwan, R (2024-05-20)

Abstract: In this paper, we conducted comprehensive analysis of the selective adsorption of CO2 by carbon and silicon prismanes along with metal ions. The results of calculations from B3LYP/6-31G(d,p) and M06-2X/6-31G(d,p) ...

An ab initio study of reversible dihydrogen adsorption in metal decorated γ-graphyne

Sathe, R.Y.; Kumar, S.; Kumar, T.J.D. (2019-11-25)

We present the detailed comparative study of dihydrogen adsorption in Li, Mg, Ca, and Sc decorated γ-graphyne (Gγ ) performed with density functional theory calculations. Hydrogen molecules are sequentially loaded onto ...

AB Initio study of reversible hydrogen storage in metal decorated Calix[4]arenes and porous materials

Kumar, S. (2019-11-11)

The objective of this thesis is to investigate the hydrogen storage properties of various metal decorated materials by using rst principles calculations based on density functional theory (DFT). An increasing energy ...

AB Initio study of reversible hydrogen storage in metal decorated CALIX[4]ARENES and porous materials

Kumar, S. (2021-09-07)

The objective of this thesis is to investigate the hydrogen storage properties of various metal decorated materials by using rst principles calculations based on density functional theory (DFT). An increasing energy ...

Ab initiocharacterization of N doped T-graphene and its application as an anode material for Na ion rechargeable batteries

Yadav, N.; Kumar, T. J. D. (2021-11-16)

Tailoring 2D materials to tune their electrochemical characteristics for application as functional materials brings about a major breakthrough in optoelectronics. In this study, we report a novel material designed by ...

Ab-initio investigation of hydrogen sorption in Ti functionalized modified calix[4]pyrrole-benzene

Sathe, R.Y. (2020-12-11)

Hydrogen is an ecofriendly and affordable alternative for fossil fuels. Storage of hydrogen with high hydrogen weight percentage is the prime obstacle to use it as a fuel. The hydrogen storage capacity in Ti functionalized ...

Ab-initio investigation of hydrogen sorption in Ti functionalized modified calix[4]pyrrole-benzene

Sathe, R.Y. (2020-12-14)

Hydrogen is an ecofriendly and affordable alternative for fossil fuels. Storage of hydrogen with high hydrogen weight percentage is the prime obstacle to use it as a fuel. The hydrogen storage capacity in Ti functionalized ...

Ab-initio investigation of hydrogen sorption in Ti functionalized modified calix[4]pyrrole-benzene

Sathe, R. Y. (2021-06-10)

Hydrogen is an ecofriendly and affordable alternative for fossil fuels. Storage of hydrogen with high hydrogen weight percentage is the prime obstacle to use it as a fuel. The hydrogen storage capacity in Ti functionalized ...

Ab-initio investigation of hydrogen sorption in Ti functionalized modified calix[4]pyrrole-benzene

Sathe, R. Y. (2021-07-12)

Hydrogen is an ecofriendly and affordable alternative for fossil fuels. Storage of hydrogen with high hydrogen weight percentage is the prime obstacle to use it as a fuel. The hydrogen storage capacity in Ti functionalized ...

ACA-CSU: a carry selection based accuracy configurable approximate adder design

Kanani, A.; Mehta, J.; Goel, N. (2021-06-24)

Approximate arithmetic circuits can be more effective if their accuracy can be controlled. In this paper, we propose a carry selection based accuracy configurable approximate adder. In the proposed design, longer carry ...

Academic library for excellence today: a report from the panel discussion

Siddaiah, D. K. (2021-10-14)

Purpose: The purpose of this paper is to present my panel discussion report on Academic Library for excellence today, a sub-theme of the Sixth International Library and Information Summit on Dynamics of Library for Excellence ...

Accelerated hot corrosion studies of cold spray Ni–50Cr coating on boiler steels

Bala, N.; Singh, H.; Prakash, S. (2016-05-12)

In the current investigation Ni–50Cr powder was deposited on two boiler steels SA-213-T22 and SA 516 (Grade 70) by cold spray process. The hot corrosion performance of coated as well as bare boiler steels was evaluated in ...

Acceptable trip distance for walking in mass religious gatherings—A case study of world’s largest human gathering Kumbh Mela in Ujjain, India

Verma, A.; Verma, M.; Rahul, T.M.; Khurana, S.; Rai, A. (2018-07-25)

The optimum location of various facilities in mass religious gatherings, which are of common occurrence in countries like India, is affected by characteristics of walking that include the acceptable trip distance and the ...

Access to 5-Substituted 3-Aminofuran/Thiophene-2-Carboxylates from Bifunctional Alkynenitriles

Kumari, C.; Goswami, A. (2022-06-23)

An atom-economical approach for the synthesis of 3-aminofurans/thiophenes via a conjugate addition of alcohols and thiols with electron withdrawing groups (EWGs) at α positions on alkynenitriles followed by a modified ...

Accessing Complex Tetrahydrofurobenzo-Pyran/Furan Scaffolds via Lewis-Acid Catalyzed Bicyclization of Cyclopropane Carbaldehydes with Quinone Methides/Esters

Kaur, N.; Kumar, P.; Dutt, S.; Banerjee, P. (2022-06-23)

Herein, we report a straightforward one-pot synthesis of tetrahydrofurobenzopyran and tetrahydrofurobenzofuran systems via an in situ ring-expansion of the cyclopropane carbaldehydes followed by a [2 + n] cycloaddition ...

Accessing Dihydro-1,2-oxazine via Cloke−Wilson-Type Annulation of Cyclopropyl Carbonyls: Application toward the Diastereoselective Synthesis of Pyrrolo[1,2‑b][1,2]oxazine

Kumar, P.; Kumar, R.; Banerjee, P. (2020-12-17)

A convenient additive-free synthesis of dihydro-4H-1,2-oxazines via a Cloke−Wilson-type ring expansion of the arylsubstituted cyclopropane carbaldehydes with the hydroxylamine salt is introduced. Comparatively less active ...

Accessing dihydro-1,2-oxazine via Cloke−Wilson-Type annulation of cyclopropyl carbonyls: application toward the diastereoselective synthesis of pyrrolo[1,2‑b][1,2]oxazine

Kumar, P.; Kumar, R.; Banerjee, P. (2021-07-01)

A convenient additive-free synthesis of dihydro-4H-1,2-oxazines via a Cloke−Wilson-type ring expansion of the arylsubstituted cyclopropane carbaldehydes with the hydroxylamine salt is introduced. Comparatively less active ...

Accessing dihydro-1,2-oxazine via Cloke−Wilson-Type annulation of cyclopropyl carbonyls: application toward the diastereoselective synthesis of pyrrolo[1,2‑b][1,2]oxazine

Kumar, P.; Kumar, R.; Banerjee, P. (2021-07-12)

A convenient additive-free synthesis of dihydro-4H-1,2-oxazines via a Cloke−Wilson-type ring expansion of the arylsubstituted cyclopropane carbaldehydes with the hydroxylamine salt is introduced. Comparatively less active ...

Accessing the predictabilities in cyclic combustion and emission variations in SI engines for their modelling and control: A literature review

Singh, A.; Maurya, R.K. (2022-12-03)

Cyclic variations are inherent in the combustion of internal combustion engines. However, extreme cyclic combustion variations limit the operation of spark-ignition (SI) engines, particularly at highly lean and diluted ...

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