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8 results in Keywords: zero-field splitting

Inorganic Chemistry

Working Paper

A Machine Learning Approach to Decipher the Origin of Magnetic Anisotropy in Three-Coordinate Cobalt Single-Ion Magnets

Gopalan Rajaraman, Rajanikanta Rana, Abinash Swain, Garima Bangar

Version 1 posted 29 February 2024

278

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Theoretical and Computational Chemistry

Working Paper

Molecular mechanism of the triplet states formation in bodipy-phenoxazine photosensitizer dyads confirmed by ab initio prediction of the spin polarization

Maria Kosaka, Katsuki Miyokawa, Yuki Kurashige

Version 1 posted 22 August 2024

243

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Inorganic Chemistry

Working Paper

Electronic Structure and Excited State Dynamics of the NIR-II Emissive Molybdenum(III) Analog to the Molecular Ruby

Winald Kitzmann, David Hunger, Antti-Pekka Reponen, Christoph Förster, Roland Schoch, Matthias Bauer, Sascha Feldmann, Joris van Slageren, Katja Heinze

Version 1 posted 03 July 2023

417

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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

371

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Theoretical and Computational Chemistry

Working Paper

Multireference Study of Optically Addressable Vanadium-based Molecular Qubit Candidates

Teffanie Goh, Riddhish Pandharkar, Laura Gagliardi

Version 1 posted 16 May 2022

315

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Inorganic Chemistry

Working Paper

Spin–Phonon Coupling and Dynamic Zero-Field Splitting Contributions to Spin Conversion Processes in Iron(II) Complexes

Nicholas Higdon, Alexandra Barth, Patryk Kozlowski, Ryan Hadt

Version 1 posted 03 March 2020

644

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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

403

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Theoretical and Computational Chemistry

Working Paper

Zero-Field Splitting Parameters within Exact Two-Component Theory and Modern Density Functional Theory Using Seminumerical Integration

Florian Bruder, Yannick J. Franzke, Christof Holzer, Florian Weigend

Version 2 posted 11 September 2023

194

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8 results in zero-field splitting in Keywords: zero-field splitting

A Machine Learning Approach to Decipher the Origin of Magnetic Anisotropy in Three-Coordinate Cobalt Single-Ion Magnets

Molecular mechanism of the triplet states formation in bodipy-phenoxazine photosensitizer dyads confirmed by ab initio prediction of the spin polarization

Electronic Structure and Excited State Dynamics of the NIR-II Emissive Molybdenum(III) Analog to the Molecular Ruby

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

Multireference Study of Optically Addressable Vanadium-based Molecular Qubit Candidates

Spin–Phonon Coupling and Dynamic Zero-Field Splitting Contributions to Spin Conversion Processes in Iron(II) Complexes

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

Zero-Field Splitting Parameters within Exact Two-Component Theory and Modern Density Functional Theory Using Seminumerical Integration

8 results in Keywords: zero-field splitting