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Browsing by Author "Dhilip Kumar, T.J."

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Catalytic interplay of metal ions (Cu2+, Ni2+, and Fe2+) in MFe2O4 inverse spinel catalysts for enhancing the activity and selectivity during selective transfer hydrogenation of furfural into 2-methylfuran

More, G.S.; Shivhare, A.; Kaur, S.P.; Dhilip Kumar, T.J.; Srivastava, R. (2022-11-26)

2-Methylfuran obtained via the hydrogenation of furfural is an important biomass-derived liquid fuel. However, the large-scale production of 2-methylfuran from furfural requires cost-effective, active, and selective ...
Efficient hydrogenolysis of aryl ethers over Ce- MOF supported Pd NPs under mild conditions: mechanistic insight using density functional theoretical calculations†

Kar, A.K.; Kaur, S.P.; Dhilip Kumar, T.J.; Srivastava, R. (2020-12-11)

Selective hydrogenolysis of lignin-derived aryl ethers under mild temperature and pressure conditions is an important milestone to be achieved to fulfill the future fuel demands from abundantly available biomass resources. ...
Electronic structure calculations and quantum dynamics of rotational deexcitation of CNNC by He

Ritika; Chhabra, S.; Dhilip Kumar, T.J. (2022-06-21)

The quantum dynamics of rotational transitions of the diisocyanogen (CNNC) molecule undergoing collision with the helium (He) atom occurring in the interstellar medium (ISM) has been studied. The rotational deexcitation ...
Highly efficient visible-light-driven reduction of Cr(VI) from water by porphyrin-based metal– organic frameworks: effect of band gap engineering on the photocatalytic activity†

Sharma, N.; Dey, A.K.; Sathe, R.Y.; Kumar, A.; Krishnan, V.; Dhilip Kumar, T.J.; Nagaraja, C.M. (2020-12-11)

Highly efficient visible-light-assisted photocatalytic reduction of Cr(VI) to Cr(III) from water using multifunctional Zr(IV)-porphyrin MOFs, Zr6(μ3-OH)8(OH)8(MTCPP)2, (PCN-222(M)) (M = H2, ZnII, CuII, NiII, CoII, FeIIICl, ...
Interaction of cyanogen (NCCN) with proton: A new ab initio potential energy surface

Kushwaha, A.; Chhabra, S.; Dhilip Kumar, T.J. (2020-12-10)

NCCNH+ is detected in interstellar medium recently. To characterize and study the collision dynamics, a new global potential energy surface for the NCCNH+ system has been generated using CCSD(T)/aug-cc-pVQZ method. NCCN–H+ ...
Non-trivial band topology in Bi doped Lanthanum monopnictides (LaX; X = As and Sb)

Wadhwa, P.; Dhilip Kumar, T.J.; Shukla, A.; Kumar, R. (2022-12-10)

In this study, we report first-principles investigation of non-trivial topological characteristics in Bi doped Lanthanum monopnictides, particularly LaAs and LaSb. For this, we varied the concentration of Bi atoms in 1 × ...
Quantum dynamics of rotational transitions in CN (X 2Σ+) by H+ collisions

Anusuri, B.; Dhilip Kumar, T.J.; Kumar, S. (2022-08-18)

Collisional cross-sections of inelastic rotational excitations of CN in its ground electronic state (X2Σ+) by H+ scattering are studied by the exact quantum mechanical close-coupling (CC) method at very low collision ...
Rotational quenching of C2 with 3He and 4He collisions at ultracold temperatures

Ritika; Dhilip Kumar, T.J. (2022-07-17)

Quantum mechanical closed coupling scattering calculations are carried out at temperatures ranging from K to 100 K for studying rotational transitions of C2 due to collisions with 3He and 4He employing our new C2-He ...
Si doped T-graphene: a 2D lattice as an anode electrode in Na ion secondary batteries

Yadav, N.; Dhilip Kumar, T.J. (2022-07-20)

Heteroatom doping into 2-dimensional lattices of materials such as graphene brings revolutionary reform in the field of materials endowing the parent material with remarkable properties. Herein, a state-of-the-art 2-dimensional ...

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