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Theoretical and Computational Chemistry

Working Paper

Exploring the computational aspects of propylene oligomerization catalysis using Fe2M type trimetallic MOF nodes

Rishu Khurana, Valay Agarawal, Cong Liu

Version 1 posted 19 July 2024

91

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Theoretical and Computational Chemistry

Working Paper

High-Spin Blatter’s Triradicals

Rishu Khurana, Ashima Bajaj, K.R. Shamasundar, Md. Ehesan Ali

Version 1 posted 21 April 2023

222

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Theoretical and Computational Chemistry

Working Paper

Harnessing Colossal Magnetic Anisotropy in Sandwiched 3d^2-Metallocenes

Sakshi Nain, Rishu Khurana, Md. Ehesan Ali

Version 1 posted 13 September 2021

270

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Theoretical and Computational Chemistry

Working Paper

Unveiling the redox non-innocence of metallocorroles: Exploring K-edge X-ray absorption near-edge spectroscopy with a multiconfigurational wave function approach

Rishu Khurana, Cong Liu

Version 1 posted 30 July 2024

115

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Theoretical and Computational Chemistry

Working Paper

Tuning the Magnetic Properties of Diamagnetic Di-Blatter’s Zwitterion to Antiferro- and Ferromagnetic Diradical

Rishu Khurana, Ashima Bajaj, Md. Ehesan Ali

Version 1 posted 16 April 2021

518

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Theoretical and Computational Chemistry

Working Paper

Quantum Interference and Spin Filtering Effects in Photo-responsive Endoperoxide Based Single Molecular Device

Ashima Bajaj, Rishu Khurana, Md. Ehesan Ali

Version 1 posted 03 May 2021

308

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Theoretical and Computational Chemistry

Working Paper

How Plausible Is Getting Ferromagnetic Interactions by Coupling Blatter’s Radical via Its Fused Benzene Ring?

Rishu Khurana, Ashima Bajaj, Md. Ehesan Ali

Version 1 posted 23 June 2020

378

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Inorganic Chemistry

Working Paper

Single Molecule Magnetism in Linear Fe(I) Complexes with Aufbau and non-Aufbau ground-state

Rishu Khurana, Md. Ehesan Ali

Version 1 posted 01 February 2022

502

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2

Citations

Inorganic Chemistry

Working Paper

First-Principles Investigations of Magnetic Anisotropy and Spin-Crossover Behavior of Fe(III)-TBP Complexes

Rishu Khurana, Sameer Gupta, Md. Ehesan Ali

Version 1 posted 20 October 2020

465

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Theoretical and Computational Chemistry

Working Paper

Auxiliary Atomic Relay Center Facilitates Enhanced Magnetic Couplings in Blatter’s Radical

Ashima Bajaj, Rishu Khurana, Md. Ehesan Ali

Version 1 posted 04 January 2021

304

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1

Citations

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10 results in Rishu Khurana in Authors: Rishu Khurana

Exploring the computational aspects of propylene oligomerization catalysis using Fe2M type trimetallic MOF nodes

High-Spin Blatter’s Triradicals

Harnessing Colossal Magnetic Anisotropy in Sandwiched 3d^2-Metallocenes

Unveiling the redox non-innocence of metallocorroles: Exploring K-edge X-ray absorption near-edge spectroscopy with a multiconfigurational wave function approach

Tuning the Magnetic Properties of Diamagnetic Di-Blatter’s Zwitterion to Antiferro- and Ferromagnetic Diradical

Quantum Interference and Spin Filtering Effects in Photo-responsive Endoperoxide Based Single Molecular Device

How Plausible Is Getting Ferromagnetic Interactions by Coupling Blatter’s Radical via Its Fused Benzene Ring?

Single Molecule Magnetism in Linear Fe(I) Complexes with Aufbau and non-Aufbau ground-state

First-Principles Investigations of Magnetic Anisotropy and Spin-Crossover Behavior of Fe(III)-TBP Complexes

Auxiliary Atomic Relay Center Facilitates Enhanced Magnetic Couplings in Blatter’s Radical

10 results in Authors: Rishu Khurana