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Computational Modelling of Molecular Nanomagnets

Rajaraman, Gopalan

1st Edition 2023, 2023

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Low-coordinate mononuclear lanthanide complexes as molecular nanomagnets

Coordination chemistry reviews, 2018-07, Vol.367, p.163-216

2018

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Acquiring a record barrier height for magnetization reversal in lanthanide encapsulated fullerene molecules using DFT and ab initio calculations

Chemical communications (Cambridge, England), 2016-01, Vol.52 (97), p.14047-14050

2016

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Is a radical bridge a route to strong exchange interactions in lanthanide complexes? A computational examination

Chemical communications (Cambridge, England), 2012-01, Vol.48 (63), p.7856-7858

2012

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Record high magnetic exchange and magnetization blockade in Ln2@C79N (Ln = Gd(III) and Dy(III)) molecules: a theoretical perspective

Chemical communications (Cambridge, England), 2015-12, Vol.51 (100), p.17732-17735

2015

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Deciphering the origin of giant magnetic anisotropy and fast quantum tunnelling in Rhenium(IV) single-molecule magnets

Nature communications, 2016-02, Vol.7 (1), p.10669-10669, Article 10669

2016

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Modulating magnetic anisotropy in Ln() single-ion magnets using an external electric field

Chemical science (Cambridge), 2020-08, Vol.11 (38), p.1324-133

2020

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Magnetic Anisotropy and Mechanism of Magnetic Relaxation in Er(III) Single-Ion Magnets

Inorganic chemistry, 2014-10, Vol.53 (20), p.10835-10845

2014

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Are lanthanide-transition metal direct bonds a route to achieving new generation {3d-4f} SMMs?

Dalton transactions : an international journal of inorganic chemistry, 2021-11, Vol.5 (44), p.1699-1619

2021

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Role of Magnetic Exchange Interactions in the Magnetization Relaxation of {3d-4f} Single-Molecule Magnets: A Theoretical Perspective

Chemistry : a European journal, 2016-01, Vol.22 (2), p.672-680

2016

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Magnetic exchange in {Gd(III)-radical} complexes: method assessment, mechanism of coupling and magneto-structural correlations

Physical chemistry chemical physics : PCCP, 2014-07, Vol.16 (28), p.14568-14577

2014

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Engineering macrocyclic high performance pentagonal bipyramidal Dy() single-ion magnets

Chemical communications (Cambridge, England), 2020-10, Vol.56 (8), p.1237-124

2020

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Heterometallic 3d-4f single molecule magnets containing diamagnetic metal ions

Dalton transactions : an international journal of inorganic chemistry, 2018, Vol.47 (27), p.8841-8864

2018

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Exploring the Influence of Diamagnetic Ions on the Mechanism of Magnetization Relaxation in {CoIII 2LnIII 2} (Ln = Dy, Tb, Ho) “Butterfly” Complexes

Inorganic chemistry, 2017-03, Vol.56 (5), p.2518-2532

2017

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An unprecedented zero field neodymium(iii) single-ion magnet based on a phosphonic diamide

Chemical communications (Cambridge, England), 2016-01, Vol.52 (44), p.7168-7171

2016

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Magnetic Relaxation in Single-Electron Single-Ion Cerium(III) Magnets: Insights from Ab Initio Calculations

Chemistry : a European journal, 2015-09, Vol.21 (39), p.13812-13819

2015

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CH Bond Activation by Metal-Superoxo Species: What Drives High Reactivity?

Angewandte Chemie (International ed.), 2015-01, Vol.54 (2), p.564-568

2015

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Interplay of Electronic Cooperativity and Exchange Coupling in Regulating the Reactivity of Diiron(IV)‐oxo Complexes towards C−H and O−H Bond Activation

Chemistry : a European journal, 2017-07, Vol.23 (42), p.10110-10125

2017

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Influence of Tuned Linker Functionality on Modulation of Magnetic Properties and Relaxation Dynamics in a Family of Six Isotypic Ln2 (Ln = Dy and Gd) Complexes

Inorganic chemistry, 2016-11, Vol.55 (21), p.11283-11298

2016

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Unprecedented magnetic relaxation via the fourth excited state in low-coordinate lanthanide single-ion magnets: a theoretical perspective

Chemical communications (Cambridge, England), 2014-01, Vol.50 (98), p.15513-15516

2014

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Quenching the Quantum Tunneling of Magnetization in Heterometallic Octanuclear {TMIII4DyIII4} (TM=Co and Cr) Single‐Molecule Magnets by Modification of the Bridging Ligands and Enhancing the Magnetic Exchange Coupling

Chemistry : a European journal, 2017-01, Vol.23 (7), p.1654-1666

2017

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Role of molecular modelling in the development of metal-organic framework for gas adsorption applications

Journal of chemical sciences (Bangalore, India), 2023, Vol.135 (2), p.19-19, Article 19

2023

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Oxidation of methane by an N-bridged high-valent diiron-oxo species: electronic structure implications on the reactivity

Dalton transactions : an international journal of inorganic chemistry, 2015-01, Vol.44 (34), p.15232-15243

2015

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Ferrotoroidic ground state in a heterometallic {Cr III Dy III 6 } complex displaying slow magnetic relaxation

Nature communications, 2017-10, Vol.8 (1), p.1023-12, Article 1023

2017

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What Controls the Sign and Magnitude of Magnetic Anisotropy in Tetrahedral Cobalt(II) Single-Ion Magnets?

Inorganic chemistry, 2016-10, Vol.55 (19), p.9564-9578

2016

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Computational Modelling of Molecular Nanomagnets

Low-coordinate mononuclear lanthanide complexes as molecular nanomagnets

Acquiring a record barrier height for magnetization reversal in lanthanide encapsulated fullerene molecules using DFT and ab initio calculations

Is a radical bridge a route to strong exchange interactions in lanthanide complexes? A computational examination

Record high magnetic exchange and magnetization blockade in Ln2@C79N (Ln = Gd(III) and Dy(III)) molecules: a theoretical perspective

Deciphering the origin of giant magnetic anisotropy and fast quantum tunnelling in Rhenium(IV) single-molecule magnets

Modulating magnetic anisotropy in Ln() single-ion magnets using an external electric field

Magnetic Anisotropy and Mechanism of Magnetic Relaxation in Er(III) Single-Ion Magnets

Are lanthanide-transition metal direct bonds a route to achieving new generation {3d-4f} SMMs?

Role of Magnetic Exchange Interactions in the Magnetization Relaxation of {3d-4f} Single-Molecule Magnets: A Theoretical Perspective

Magnetic exchange in {Gd(III)-radical} complexes: method assessment, mechanism of coupling and magneto-structural correlations

Engineering macrocyclic high performance pentagonal bipyramidal Dy() single-ion magnets

Heterometallic 3d-4f single molecule magnets containing diamagnetic metal ions

Exploring the Influence of Diamagnetic Ions on the Mechanism of Magnetization Relaxation in {CoIII 2LnIII 2} (Ln = Dy, Tb, Ho) “Butterfly” Complexes

An unprecedented zero field neodymium(iii) single-ion magnet based on a phosphonic diamide

Magnetic Relaxation in Single-Electron Single-Ion Cerium(III) Magnets: Insights from Ab Initio Calculations

CH Bond Activation by Metal-Superoxo Species: What Drives High Reactivity?

Interplay of Electronic Cooperativity and Exchange Coupling in Regulating the Reactivity of Diiron(IV)‐oxo Complexes towards C−H and O−H Bond Activation

Influence of Tuned Linker Functionality on Modulation of Magnetic Properties and Relaxation Dynamics in a Family of Six Isotypic Ln2 (Ln = Dy and Gd) Complexes

Unprecedented magnetic relaxation via the fourth excited state in low-coordinate lanthanide single-ion magnets: a theoretical perspective

Quenching the Quantum Tunneling of Magnetization in Heterometallic Octanuclear {TMIII4DyIII4} (TM=Co and Cr) Single‐Molecule Magnets by Modification of the Bridging Ligands and Enhancing the Magnetic Exchange Coupling

Role of molecular modelling in the development of metal-organic framework for gas adsorption applications

Oxidation of methane by an N-bridged high-valent diiron-oxo species: electronic structure implications on the reactivity

Ferrotoroidic ground state in a heterometallic {Cr III Dy III 6 } complex displaying slow magnetic relaxation

What Controls the Sign and Magnitude of Magnetic Anisotropy in Tetrahedral Cobalt(II) Single-Ion Magnets?

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