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List of works by Gopalan Rajaraman

"Abnormal" Addition of NHC to a Conjugate Acid of CAAC: Formation of N-Alkyl-Substituted CAAC

scientific article published on 23 July 2018

A Chiral Bipyrimidine-Bridged Dy SMM: A Comparative Experimental and Theoretical Study of the Correlation Between the Distortion of the DyO6N2 Coordination Sphere and the Anisotropy Barrier

scientific article published on 08 November 2018

A DFT exploration of the organization of thiols on Au(111): a route to self-assembled monolayer of magnetic molecules

A Design Criteria to Achieve Giant Ising-Type Anisotropy in CoII -Encapsulated Metallofullerenes

scientific article published on 12 December 2019

A cationic aluminium complex: an efficient mononuclear main-group catalyst for the cyanosilylation of carbonyl compounds.

scientific article published on 5 June 2017

A large axial magnetic anisotropy in trigonal bipyramidal Fe(ii)

scientific article published on 20 May 2020

A periodic mixed gaussians-plane waves DFT study on simple thiols on Au(111): adsorbate species, surface reconstruction, and thiols functionalization.

scientific article published on 5 January 2011

A single-ion single-electron cerrous magnet

scientific article published on 12 September 2019

An air-stable Dy(iii) single-ion magnet with high anisotropy barrier and blocking temperature.

scientific article

An approach to estimate the barrier height for magnetisation reversal in {Dy2} SMMs using ab initio calculations

scientific article published on 20 October 2020

Arjunetin as a promising drug candidate against SARS-CoV-2: molecular dynamics simulation studies

scientific article published on 17 September 2021

Axial vs. Equatorial Ligand Rivalry in Controlling the Reactivity of Iron(IV)-Oxo Species: Single-State vs. Two-State Reactivity

scientific article published on 25 April 2018

Computational Insight Into the Hydroamination of an Activated Olefin, As Catalyzed by a 1,2,4-Triazole-Derived Nickel(II) N-Heterocyclic Carbene Complex.

scientific article

Crown-linked dipyridylamino-triazine ligands and their spin-crossover iron(ii) derivatives: magnetism, photomagnetism and cooperativity

scientific article published on 01 December 2013

Deciphering the mechanism of oxygen atom transfer by non-heme MnIV-oxo species: an ab initio and DFT exploration

scientific article published on 02 July 2020

Deciphering the origin of million-fold reactivity observed for the open core diiron [HO-FeIII-O-FeIV[double bond, length as m-dash]O]2+ species towards C-H bond activation: role of spin-states, spin-coupling, and spin-cooperation

scientific article published on 18 June 2020

Deciphering the origin of variation in the spin ground state and oxidation state of a {Mn19} cluster on a Au(111) surface: is the Au(111) surface innocent?

scientific article published on 01 July 2019

Density functional studies on the exchange interaction of a dinuclear Gd(iii)–Cu(ii) complex: method assessment, magnetic coupling mechanism and magneto-structural correlations

scientific article published on 13 March 2009

Design of a Family of Ln3 Triangles with the HAT Ligand (1,4,5,8,9,12-Hexaazatriphenylene): Single-Molecule Magnetism

scientific article published on 3 May 2017

Designing a Dy2 Single-Molecule Magnet with Two Well-Differentiated Relaxation Processes by Using a Nonsymmetric Bis-bidentate Bipyrimidine- N-Oxide Ligand: A Comparison with Mononuclear Counterparts.

scientific article

Donor-acceptor-stabilised germanium analogues of acid chloride, ester, and acyl pyrrole compounds: synthesis and reactivity

scientific article published on 18 February 2019

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

scientific article published on 09 September 2020

Enhancing the barrier height for Yb(III) single-ion magnets by modulating axial ligand fields

scientific article published on 01 October 2020

Exploring the Influence of Diamagnetic Ions on the Mechanism of Magnetization Relaxation in {CoIII2LnIII2} (Ln = Dy, Tb, Ho) "Butterfly" Complexes.

scientific article published on 17 February 2017

Halogen Substitution Effects on N2 O Schiff Base Ligands in Unprecedented Abrupt FeII Spin Crossover Complexes.

scientific article

High-Pressure Crystallographic and Magnetic Studies of Pseudo-D5h Symmetric Dy(III) and Ho(III) Single-Molecule Magnets

scientific article published on 12 December 2019

How important is the coordinating atom in controlling magnetic anisotropy in uranium(iii) single-ion magnets? A theoretical perspective

scientific article published on 30 May 2019

In-depth investigation of large axial magnetic anisotropy in monometallic 3d complexes using frequency domain magnetic resonance and ab initio methods: a study of trigonal bipyramidal Co(ii)

scientific article published on 20 May 2019

Influence of N-Substitution on the Formation and Oxidation of NHC-CAAC-Derived Triazaalkenes

scientific article published on 27 June 2019

Influence of a Counteranion on the Zero-Field Splitting of Tetrahedral Cobalt(II) Thiourea Complexes

scientific article published on 27 June 2019

Influence of ligand field on magnetic anisotropy in a family of pentacoordinate CoII complexes

scientific article published on 25 March 2020

Influence of the Ligand Field on the Slow Relaxation of Magnetization of Unsymmetrical Monomeric Lanthanide Complexes: Synthesis and Theoretical Studies.

scientific article

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

scientific article published on 22 August 2019

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

scientific article

Investigation of the magnetic anisotropy in a series of trigonal bipyramidal Mn(ii) complexes

scientific article published on 08 July 2019

Is a strong axial crystal-field the only essential condition for a large magnetic anisotropy barrier? The case of non-Kramers Ho(iii) versus Tb(iii ).

scientific article published on 7 December 2017

Lanthanoid pyridyl-β-diketonate 'triangles'. New examples of single molecule toroics

scientific article published on 21 November 2020

Magnetic Anisotropy in CoII X4 (X=O, S, Se) Single-Ion Magnets: Role of Structural Distortions versus Heavy Atom Effect

scientific article published on 20 September 2019

Magnetic Properties of a Family of [MnIII4LnIII4] Wheel Complexes: An Experimental and Theoretical Study

scientific article published on 07 October 2019

Mechanism of magnetisation relaxation in {MIII2DyIII2} (M = Cr, Mn, Fe, Al) "Butterfly" complexes: how important are the transition metal ions here?

scientific article published on 16 April 2019

Mechanistic insights into intramolecular ortho-amination/hydroxylation by nonheme FeIV[double bond, length as m-dash]NTs/FeIV[double bond, length as m-dash]O species: the σ vs. the π channels

scientific article published on 21 February 2017

Microwave assisted synthesis of heterometallic 3d-4f M4Ln complexes

scientific article published on 26 July 2019

New examples of triangular terbium(iii) and holmium(iii) and hexagonal dysprosium(iii) single molecule toroics

scientific article published on 04 September 2019

Oblate versus Prolate Electron Density of Lanthanide Ions: A Design Criterion for Engineering Toroidal Moments? A Case Study on {LnIII 6 } (Ln=Tb, Dy, Ho and Er) Wheels

scientific article published on 22 February 2019

Observation of Ferromagnetic Exchange, Spin Crossover, Reductively Induced Oxidation, and Field-Induced Slow Magnetic Relaxation in Monomeric Cobalt Nitroxides

scientific article published on 18 June 2013

Pentagonal Bipyramidal Ln(III) Complexes Containing an Axial Phosphine Oxide Ligand: Field-induced Single-ion Magnetism Behavior of the Dy(III) Analogues

scientific article published on 20 April 2020

Probing the origin of the giant magnetic anisotropy in trigonal bipyramidal Ni(ii) under high pressure.

scientific article published on 19 December 2017

Pseudohalogenogermylenes versus Halogenogermylenes: Difference in their Complexation Behavior towards Group 6 Metal Carbonyls.

scientific article published on 5 March 2018

Role of (1,3) {Cu-Cu} Interaction on the Magneto-Caloric Effect of Trinuclear {CuII-GdIII-CuII} Complexes: Combined DFT and Experimental Studies.

scientific article published in February 2018

Role of Ab Initio Calculations in the Design and Development of Organometallic Lanthanide-Based Single-Molecule Magnets

scientific article published on 24 October 2019

Role of the Diamagnetic Zinc(II) Ion in Determining the Electronic Structure of Lanthanide Single-Ion Magnets.

scientific article

Selective C-H halogenation over hydroxylation by non-heme iron(iv)-oxo

scientific article published on 15 August 2018

Slow Magnetic Relaxation in Dinuclear CoIIYIII Complexes

scientific article published on 01 August 2019

Solvate-dependent spin crossover and exchange in cobalt(II) oxazolidine nitroxide chelates

scientific article

Spin state and reactivity of iron(iv)oxido complexes with tetradentate bispidine ligands

scientific article published on 01 March 2020

Stepwise Reversible Oxidation of N-Peralkyl-Substituted NHC-CAAC Derived Triazaalkenes: Isolation of Radical Cations and Dications

scientific article

Substituted versus Naked Thiourea Ligand Containing Pseudotetrahedral Cobalt(II) Complexes: A Comparative Study on Its Magnetization Relaxation Dynamics Phenomenon.

scientific article published on 27 February 2018

The effect of the electronic structure and flexibility of the counteranions on magnetization relaxation in [Dy(L) 2 (H 2 O) 5 ] 3+ (L = phosphine oxide derivative) pentagonal bipyramidal SIMs

The effect of the electronic structure and flexibility of the counteranions on magnetization relaxation in [Dy(L) 2 (H 2 O) 5 ] 3+ (L = phosphine oxide derivative) pentagonal bipyramidal SIMs

scientific article published in 2020

Theoretical Studies on Hexanuclear [M3(μ3-O/OH)]2 (M = Fe(III), Mn(III), and Ni(II)) Clusters: Magnetic Exchange, Magnetic Anisotropy, and Magneto-Structural Correlations

scientific article published on 11 February 2019

Theoretical Studies on Trinuclear {MnIII2GdIII} and Tetranuclear {MnIII2GdIII2} Clusters: Magnetic Exchange, Mechanism of Magnetic Coupling, Magnetocaloric Effect, and Magneto-Structural Correlations

scientific article published on 15 August 2019

Trapping of a Pseudotetrahedral CoO Core in Mixed-Valence Mixed-Geometry [Co] Coordination Aggregates: Synthetic Marvel, Structures, and Magnetism

scientific article published on 16 October 2018

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