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12 results in Keywords: single molecule magnets

Theoretical and Computational Chemistry

Working Paper

Spin–orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations

Saikiran Kotaru, Pavel Pokhilko, Anna Krylov

Version 1 posted 17 October 2022

338

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Organometallic Chemistry

Working Paper

Bis-cyclooctatetraenyl Thulium(II): Highly Reducing Lanthanide Sandwich Single Molecule Magnets

Jules Moutet, jules Schleinitz, Leo La Droitte, Maxime Tricoire, Frédéric Gendron, Thomas Simler, Carine Clavaguéra, Boris Le Guennic, Olivier Cador, Gregory Nocton

Version 1 posted 21 May 2020

860

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Inorganic Chemistry

Working Paper

Insight into D6h Symmetry: Targeting Strong Axiality in Stable Dysprosium(III) Hexagonal Bipyramidal Single-Ion Magnets

Angelos Canaj, Sourav Dey, Emma Regincós Martí, Claire Wilson, Gopalan Rajaraman, Mark Murrie

Version 1 posted 10 May 2019

448

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Inorganic Chemistry

Working Paper

Correlating Blocking Temperatures in Single Molecule Magnets with Raman Relaxation

Marcus J. Giansiracusa, Andreas Kostopoulos, George F. S. Whitehead, David Collison, Floriana Tuna, Richard Winpenny, Nicholas Chilton

Version 1 posted 11 September 2018

1,053

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Inorganic Chemistry

Working Paper

A Flexible Approach for Engineering Macrocyclic High Performance Pentagonal Bipyramidal Dy(III) Single-Ion Magnets

Angelos Canaj, Sourav Dey, Claire Wilson, Oscar Céspedes, Rajaraman Gopalan, Mark Murrie

Version 1 posted 07 August 2020

377

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Physical Chemistry

Working Paper

Extension of Frozen Natural Orbital Approximation to Open-Shell References: Theory, Implementation, and Application to Single-Molecule Magnets

Pavel Pokhilko, Daniil Izmodenov, Anna I. Krylov

Version 1 posted 25 November 2019

460

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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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Citations

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

371

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Inorganic Chemistry

Working Paper

Zero-Field Quantum Tunneling of the Magnetization in a Series of High Energy-Barrier Dysprosium (III) Single-Molecule Magnets

Fabrizio Ortu, Daniel Reta, You-Song Ding, Conrad A. P. Goodwin, Matthew P. Gregson, Eric J. L. McInnes, Richard E. P. Winpenny, Yan-Zhen Zheng, Stephen T. Liddle, David P. Mills, Nicholas F. Chilton

Version 1 posted 10 July 2018

935

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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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12 results in single molecule magnets in Keywords: single molecule magnets

Spin–orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations

Bis-cyclooctatetraenyl Thulium(II): Highly Reducing Lanthanide Sandwich Single Molecule Magnets

Insight into D6h Symmetry: Targeting Strong Axiality in Stable Dysprosium(III) Hexagonal Bipyramidal Single-Ion Magnets

Correlating Blocking Temperatures in Single Molecule Magnets with Raman Relaxation

A Flexible Approach for Engineering Macrocyclic High Performance Pentagonal Bipyramidal Dy(III) Single-Ion Magnets

Extension of Frozen Natural Orbital Approximation to Open-Shell References: Theory, Implementation, and Application to Single-Molecule Magnets

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

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

Zero-Field Quantum Tunneling of the Magnetization in a Series of High Energy-Barrier Dysprosium (III) Single-Molecule Magnets

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

12 results in Keywords: single molecule magnets