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Theoretical and Computational Chemistry

Working Paper

Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits

Arturo Sauza-de la Vega, Riddhish Pandharkar, Gautam D. Stroscio, Arup Sarkar, Donald G. Truhlar, Laura Gagliardi

Version 1 posted 06 May 2022

364

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Inorganic Chemistry

Working Paper

Record High Magnetic Anisotropy in Three Coordinate MnIII and CrII Complexes: A Theoretical Perspective

Arup Sarkar, Reshma Jose, Harshit Ghosh, Rajaraman Gopalan, Gopalan Rajaraman

Version 1 posted 31 March 2021

344

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Inorganic Chemistry

Working Paper

Breaching the Axial Limits in Ln(III) Single-Ion Magnets Using External Electric Field

Arup Sarkar, Rajaraman Gopalan

Version 1 posted 02 June 2020

550

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Inorganic Chemistry

Working Paper

[(VIVO)2MII5] (M = Ni, Co) Anderson Wheels

Hector Fraser, Emily Payne, Arup Sarkar, Lucinda Wilson, Dmitri Mitcov, Gary Nichol, Rajaraman Gopalan, Stergios Piligkos, Euan Brechin

Version 1 posted 04 June 2021

202

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Inorganic Chemistry

Working Paper

Understanding Antiferromagnetic and Ligand Field Effects on Spin Crossover in a Triple-decker Dimeric Cr(II) Complex

Arup Sarkar, Matthew Hermes, Chris Cramer, John Anderson, Laura Gagliardi

Version 1 posted 22 May 2023

311

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Inorganic Chemistry

Working Paper

Broad Electronic Modulation of 2D Metal-Organic Frameworks Over Four Distinct Redox States

Lei Wang, Arup Sarkar, Garrett Grocke, Daniel Laorenza, Baorui Cheng, Andrew Ritchhart, Alexander Filatov, Shrayesh Patel, Laura Gagliardi, John Anderson

Version 1 posted 09 February 2023

358

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Inorganic Chemistry

Working Paper

Linker Redox Mediated Control of Morphology and Properties in Semiconducting Iron-Semiquinoid Coordination Polymers

Lei Wang, Robert Papoular, Noah Horwitz, Jiaze Xie, Arup Sarkar, Dario Campisi, Norman Zhao, Baorui Cheng, Tengzhou Ma, Alexander Filatov, Laura Gagliardi, John Anderson

Version 2 posted 27 May 2022

579

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Inorganic Chemistry

Working Paper

Exploiting Host-Guest Chemistry to Manipulate Magnetic Interactions in Metallosupramolecular M4L6 Tetrahedral Cages

Aaron Scott, Julia Vallejo, Arup Sarkar, Lucy Smythe, Emma Regincós Martí, Gary Nichol, Wim Klooster, Simon Coles, Mark Murrie, Rajaraman Gopalan, Stergios Piligkos, Paul J. Lusby, Euan Brechin

Version 1 posted 08 February 2021

209

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Refine Search

8 results in Arup Sarkar in Authors: Arup Sarkar

Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits

Record High Magnetic Anisotropy in Three Coordinate MnIII and CrII Complexes: A Theoretical Perspective

Breaching the Axial Limits in Ln(III) Single-Ion Magnets Using External Electric Field

[(VIVO)2MII5] (M = Ni, Co) Anderson Wheels

Understanding Antiferromagnetic and Ligand Field Effects on Spin Crossover in a Triple-decker Dimeric Cr(II) Complex

Broad Electronic Modulation of 2D Metal-Organic Frameworks Over Four Distinct Redox States

Linker Redox Mediated Control of Morphology and Properties in Semiconducting Iron-Semiquinoid Coordination Polymers

Exploiting Host-Guest Chemistry to Manipulate Magnetic Interactions in Metallosupramolecular M4L6 Tetrahedral Cages

8 results in Authors: Arup Sarkar