Publications
Preprints
Circuit Quantisation from First Principles
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Competing quantum effects in spin crossover chains: spin-orbit coupling, magnetic exchange, and elastic interactions
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Raman scattering signatures of spinons and triplons in frustrated antiferromagnets
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Equivalence of elastic and Ising models for spin crossover materials
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2025
Molecular distortions and the dynamics of spin crossover complexes
Inorg. Chem., in press, (preprint
ChemRxiv. doi:10.26434/chemrxiv-2024-n7cs9
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Flat bands and unconventional superconductivity in a simple model of metal-organic frameworks
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Origins of elasticity in molecular materials
Nat. Mater.
24, 356–360 (2025)
Also see article in
The Converstation
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2024
Complex Relaxation of Trapped Spin-States in Spin Crossover Materials
Chem. Sci. 15, 17862-17872 (2024).
Selected as a "hot article" on the recommendation of the referees |
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Local gate control of Mott metal-insulator transition in a 2D metal-organic framework
pdf (open access)
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Multistep transitions in spin crossover materials without long-range spin state order from dimensional reduction
pdf (open access)
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2023
Gapless spinons and a field-induced soliton gap in the hyper-honeycomb Cu oxalate framework compound [(C2H5)3NH]2Cu2(C2O4)3
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2022
Topological superconductivity from doping a triplet quantum spin liquid in a flat band system
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Guest-Induced Multistep to Single-Step Spin-Crossover Switching in a 2-D Hofmann-Like Framework with an Amide-Appended Ligand
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Multi-Redox Responsive Behavior in a Mixed-Valence Semiconducting Framework based on bis-[1,2,5]-thiadiazolo-tetracyanoquinodimethane
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Co-existence of five- and six-coordinate iron(ii) species captured in a geometrically strained spin-crossover Hofmann framework
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Toward High Temperature Light-Induced Spin State Trapping in Spin Crossover materials: the Interplay of Collective and Molecular Effects
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C3 symmetry breaking metal-insulator transitions in a flat band in the half-filled Hubbard model on the decorated honeycomb lattice
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Regulation of Multistep Spin Crossover Across Multiple Stimuli in a 2-D Framework Material
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2021
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Spin-0 Mott insulator to metal to spin-1 Mott insulator transition in the single-orbital Hubbard model on the decorated honeycomb lattice
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Multiple Coulomb phases with temperature tunable ice rules in pyrochlore spin crossover materials
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Tight-Binding Approach to Pyrazine-Mediated Superexchange in Copper–Pyrazine Antiferromagnets
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Spin-state smectics in spin crossover materials
J. Appl. Phys. 129, 185102 (2021)
Invited contribution to special issue on "Spin Transition Materials: Molecular and Solid-State" |
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Unconventional superconductivity near a flat band in organic and organometallic materials
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Spin-Crossover 2-D Hofmann Frameworks Incorporating an Amide-Functionalized Ligand: N-(Pyridin-4-Yl)Benzamide
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Fate of the Hebel-Slichter peak in superconductors with strong antiferromagnetic fluctuations
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Quasi-one dimensional magnetic interactions in the three-dimensional hyper-honeycomb framework [(C2H5)3NH]2Cu2(C2O4)3
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Hierarchical Spin‐Crossover Cooperativity in Hybrid 1‐D Chains of FeII‐1,2,4‐trizole Trimers Linked by [Au(CN)2]‐ Bridges
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Multiple insulating phases due to the interplay of strong correlations and lattice geometry in a single-orbital Hubbard model
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Dual-supramolecular contacts induce extreme Hofmann framework distortion and multi-stepped spin-crossover
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2020
Quantitative calculations for the non-radiative rate of phosphorescent iridium(III) complexes
Phys. Chem. Chem. Phys. 22, 27348-27356 (2020).
Invited contribution to featured collection on Quantum Theory: The challenge of Transition Metal Complexes |
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Structure-property relationships and the mechanisms of multistep transitions in spin crossover materials and frameworks
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Emergent particles and gauge fields in quantum matter
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Fast, Accurate Enthalpy Differences in Spin Crossover Crystals from DFT+U
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Frustration, ring exchange, and the absence of long-range order in EtMe3Sb[Pd(dmit)2]2: from first principles to many-body theory
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Interplay of dipoles and spins in κ-(BEDT-TTF)2X, where X = Hg(SCN)2Cl, Hg(SCN)2Br, Cu[N(CN)2]Cl, Cu[N(CN)2]Br, and Ag2(CN)3
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2019
Spin-state ice in elastically frustrated spin-crossover materials
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Mechanomagnetics in elastic crystals: insights from [Cu(acac)2]
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Umklapp scattering in unconventional superconductors: Microwave conductivity shows that κ-(BEDT-TTF)2Cu[N(CN)2]Br is a dxy superconductor
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2018
Spin molecular-orbit coupling and magnetic properties of the decorated honeycomb layers of Mo3S7(dmit)3 crystals
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Non-radiative decay and stability of N-heterocyclic carbene iridium(III) complexes
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The expanding materials multiverse
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Magnetic Excitations of the Cu2+ Quantum Spin Chain in Sr3CuPtO6
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Nuclear Magnetic Resonance in Low-Symmetry Superconductors
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2017
Balance in strongly correlated itinerant electron systems: An extension of Nagaoka's theorem
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Effects of anisotropy in spin molecular-orbital coupling on effective spin models of trinuclear organometallic complexes
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Dynamical reduction of the dimensionality of exchange interactions and the "spin-liquid" phase of κ-(BEDT-TTF)2X
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Effect of n-Propyl Substituents on the Emission Properties of Blue Phosphorescent Iridium(III) Complexes
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Spin-orbit coupling in Mo3S7(dmit)3
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Heisenberg and Dzyaloshinskii-Moriya interactions controlled by molecular packing in tri-nuclear organometallic clusters
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Spin-orbit coupling and strong electronic correlations in cyclic molecules
Editor's Suggestion
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A thiocarbonyl-containing small molecule for optoelectronics
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Elucidating the spatial arrangement of emitter molecules in organic light-emitting diode films
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2016
Haldane insulator protected by reflection symmetry in the doped Hubbard model on the three-legged ladder
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Quasi-one-dimensional spin-orbit-coupled correlated insulator in a multinuclear coordinated organometallic crystal
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Bond Fission and Non-Radiative Decay in Iridium(III) Complexes
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Exact exchange and the density functional theory of metal-to-ligand charge-transfer in fac-Ir(ppy)3
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Understanding Melanin: A Nano Based Material for the Future
In 'Nanomaterials: Science and Applications', edited by D. M. Kane, A. P. Micolich and P. Roger (Taylor & Francis, Boca Raton, 2016).
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2015
Breakdown of the universality of the Kadowaki-Woods Ratio in multi-band metals
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Interplay of zero-field splitting and excited state geometry relaxation in fac-Ir(ppy)3
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Phase Diagram of the Spin-1/2 Triangular J1-J2 Heisenberg Model on a 3-leg Cylinder
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Conservation laws, radiative decay rates, and excited state localization in organometallic complexes with strong spin-orbit coupling
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Emergence of quasi-one-dimensional physics in Mo3S7(dmit)3, a nearly-isotropic three-dimensional molecular crystal
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Theories of phosphorescence in organo-transition metal complexes - from relativistic effects to simple models and design principles for organic light-emitting diodes
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2014
Haldane Phase in the Hubbard Model at 2/3-Filling for the Organic Molecular Compound Mo3S7(dmit)3
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Low-energy effective theories of the two-thirds filled Hubbard model on the triangular necklace lattice
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Spin liquid phase in a spatially anisotropic frustrated antiferromagnet: A Schwinger boson mean-field approach
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Spin liquid phase in the semiclassical theory of the Heisenberg model on an anisotropic triangular lattice with ring exchange
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Synthesis and properties of pyrrolo[3,2-b]pyrrole-1,4-diones (isoDPP) derivatives
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2013
In-plane superfluid density and microwave conductivity of the organic superconductor κ-(BEDT-TTF)2Cu[N(CN)2]Br: evidence for d-wave pairing and resilient quasiparticles
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Hydration-Controlled X-Band EPR Spectroscopy: A Tool for Unravelling the Complexities of the Solid-State Free Radical in Eumelanin
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Three-dimensional Carbazole-based Dendrimers: Model Structures for Studying Charge Transport in Amorphous Films
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2012
Geometrical frustration in the spin liquid β'-Me3EtSb[Pd(dmit)2]2 and the valence bond solid Me3EtP[Pd(dmit)2]2
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Kinetics of Charge Transfer Processes in Organic Solar Cells: Implications for the Design of Acceptor Molecules
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On the origin of electrical conductivity in the bio-electronic material melanin
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Electron-phonon coupling as an order-one problem
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On the origin of electrical conductivity in the bio-electronic material melanin
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Effects of Fluorination on Iridium(III) Complex Phosphorescence: Magnetic Circular Dichroism and Relativistic Time-Dependent Density Functional Theory
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Superconductivity suppression and peak resistivity enhancement for thin crystals of κ-(BEDT-TTF)2Cu(SCN)2
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2011
Spin-orbit coupling in phosphorescent Ir(III) complexes
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Electronic correlations in organometallic complexes
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Quantum frustration in organic Mott insulators: from spin liquids to unconventional superconductors
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An introduction to effective low-energy Hamiltonians in condensed matter physics and chemistry
In Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology J. R. Reimers (Ed.) (Wiley, Hoboken, 2011).
Preprint: arXiv:0906.1640 |
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Relativistic Effects in a phosphorescent Ir(III) complex
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Calculation of solid state molecular ionisation energies and electron affinities for organic semiconductors
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A tunable metal-organic resistance thermometer
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2010
Models of organometallic complexes for optoelectronic applications
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Sensitivity of the photo-physical properties of organometallic complexes to small chemical changes
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Competition between Superconductivity and Weak Localization in Metal-Mixed Ion-Implanted Polymers
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Towards molecular energy calculations on a quantum computer
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Gaseous Adsorption in Melanins: Hydrophilic Biomacromolecules with High Electrical Conductivities
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2009
Effective Coulomb interactions within BEDT-TTF dimers
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Ionic Hubbard model on a triangular lattice for Na0.5CoO2, Rb0.5CoO2 and K0.5CoO2: Mean-field slave boson theory
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Spin Fluctuations and the Pseudogap in Organic Superconductors
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Electronic and magnetic properties of the ionic Hubbard model on the striped triangular lattice at 3/4 filling
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Synthetic routes to new physics
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A unified explanation of the Kadowaki-Woods ratio in strongly correlated metals
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Preparation of Metal Mixed Plastic Superconductors: Electrical Properties of Tin-Antimony Thin Films on Plastic Substrates
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Interplay of frustration, magnetism, charge ordering, and covalency in a model of Na0.5CoO2
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Vertex Corrections and the Korringa Ratio in Strongly Correlated Electron Materials
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Toward the parametrization of the Hubbard model for salts of bis(ethylenedithio)tetrathiafulvalene: A density functional study of isolated molecules
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2008
A phenomenological model of the superconducting state of the Bechgaard salts
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Pomeranchuk instability: symmetry breaking and experimental signatures
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2007
Transition dipole strength of eumelanin
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Antiferromagnetic Spin Fluctuations in the Metallic Phase of Quasi-Two-Dimensional Organic Superconductors
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Convergent Proton Transfer Photocycles Violate Mirror Image Symmetry in a Key Melanin Monomer
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Symmetry of the Superconducting Order Parameter in Frustrated Systems Determined by the Spatial Anisotropy of Spin Correlations
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2006
Mixed order parameters, accidental nodes and broken time reversal symmetry in organic superconductors: a group theoretical analysis
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Strong electronic correlations in superconducting organic charge transfer salts
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Superconductivity in Metal-mixed Ion-Implanted Polymer Films
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Ferromagnetism, paramagnetism and a Curie-Weiss metal in an electron doped Hubbard model on a triangular lattice
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The effect of irradiation-induced disorder on the conductivity and critical temperature of the organic superconductor κ-(BEDT-TTF)2Cu(SCN)2
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Towards Structure-Property-Function Relationships for Eumelanin
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Chemical and Structural Disorder in Eumelanins - A Possible Explanation for Broad Band Absorbance
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2005
Half-Filled Layered Organic Superconductors and the Resonating-Valence-Bond Theory of the Hubbard-Heisenberg Model
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5,6-dihydroxyindole-2-carboxylic acid (DHICA): a First Principles Density-Functional Study
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Broad Band Photon Harvesting Biomolecules for Photovoltaics
In Artificial Photosynthesis: From Basic Biology to Industrial Application (Wiley, Chichester, 2005) C. Critchley and A. Collings (Eds.)
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2004
A First Principles Density-Functional Calculation of the Electronic and Vibrational Structure of the Key Melanin Monomer
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On the Relationship Between the Critical Temperature and the London Penetration Depth in Layered Organic Superconductors
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First-principles density-functional calculation of the Raman spectra of BEDT-TTF
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The origin of the difference of the superconducting critical temperatures of the βH and βL phases of β-(BEDT-TTF)2I3
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Dependence of the Superconducting Transition Temperature of Organic Molecular Crystals on Intrinsically Non-Magnetic Disorder: a Signature of either Unconventional Superconductivity or Atypical Local Magnetic Moment Formation
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2003
The gap equations for spin singlet and triplet ferromagnetic superconductors
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Competition Between Disorder and Exchange Splitting in Superconducting ZrZn2
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2002
FThe Behaviour of a Triplet Superconductor in a Spin Only Magnetic Field
In Ruthenate and Rutheno-Cuprate Materials: Unconventional Superconductivity, Magnetism and Quantum Phase Transitions Springer Lecture Notes in Physics. 603 C. Noce, A. Vecchione, M. Cuoco, A. Romano (Eds.) (Springer, Berlin, 2002).
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