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Computational design of magnetic molecules and their environment using quantum chemistry, machine learning and multiscale simulations

NATURE REVIEWS CHEMISTRY (2022)

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A {Cr2IIIDy2III} Single-Molecule Magnet: Enhancing the Blocking Temperature through 3d Magnetic Exchange

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WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2013)

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Iron-phthalocyanine molecular junction with high spin filter efficiency and negative differential resistance

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Ab initio calculation of anisotropic magnetic properties of complexes. I. Unique definition of pseudospin Hamiltonians and their derivation

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Assessment of density functional theory for iron(II) molecules across the spin-crossover transition

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Molecular Kondo Chain

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NANO LETTERS (2012)

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Bias asymmetry in the conductance profile of magnetic ions on surfaces probed by scanning tunneling microscopy

Aaron Hurley et al.

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Finding Density Functionals with Machine Learning

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Giant Resistance Change across the Phase Transition in Spin-Crossover Molecules

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Maximally localized Wannier functions: Theory and applications

Nicola Marzari et al.

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Robust spin crossover and memristance across a single molecule

Toshio Miyamachi et al.

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Molecular spintronics

Stefano Sanvito

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What is not required to make a single molecule magnet

Frank Neese et al.

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Theoretical Determination of the Zero-Field Splitting in Copper Acetate Monohydrate

Remi Maurice et al.

INORGANIC CHEMISTRY (2011)

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Detailed Ab Initio First-Principles Study of the Magnetic Anisotropy in a Family of Trigonal Pyramidal Iron(II) Pyrrolide Complexes

Mihail Atanasov et al.

INORGANIC CHEMISTRY (2011)

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Multi-orbital non-crossing approximation from maximally localized Wannier functions: the Kondo signature of copper phthalocyanine on Ag(100)

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JOURNAL OF PHYSICS-CONDENSED MATTER (2011)

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Surface Supramolecular Organization of a Terbium(III) Double-Decker Complex on Graphite and its Single Molecule Magnet Behavior

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A N23- Radical-Bridged Terbium Complex Exhibiting Magnetic Hysteresis at 14 K

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Strong exchange and magnetic blocking in N23--radical-bridged lanthanide complexes

Jeffrey D. Rinehart et al.

NATURE CHEMISTRY (2011)

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Magnetic anisotropy in the excited states of low symmetry lanthanide complexes

Liviu Ungur et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)

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Ligand-based transport resonances of single-molecule-magnet spin filters: Suppression of Coulomb blockade and determination of easy-axis orientation

Fatemeh Rostamzadeh Renani et al.

PHYSICAL REVIEW B (2011)

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Perturbative approach to the Kondo effect in magnetic atoms on nonmagnetic substrates

Aaron Hurley et al.

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Spin-flip inelastic electron tunneling spectroscopy in atomic chains

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Electric Field Control of Valence Tautomeric Interconversion in Cobalt Dioxolene

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Continuous-time Monte Carlo methods for quantum impurity models

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Exploiting single-ion anisotropy in the design of f-element single-molecule magnets

Jeffrey D. Rinehart et al.

CHEMICAL SCIENCE (2011)

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Single-Molecule Chemistry of Metal Phthalocyanine on Noble Metal Surfaces

Zhenyu Li et al.

ACCOUNTS OF CHEMICAL RESEARCH (2010)

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Spin filter effect of manganese phthalocyanine contacted with single-walled carbon nanotube electrodes

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Systematic Theoretical Study of the Zero-Field Splitting in Coordination Complexes of Mn(III). Density Functional Theory versus Multireference Wave Function Approaches

Carole Duboc et al.

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Slow Magnetic Relaxation in a High-Spin Iron(II) Complex

Danna E. Freedman et al.

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Slow Magnetic Relaxation in a Family of Trigonal Pyramidal Iron(II) Pyrrolide Complexes

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Electric Field Controlled Magnetic Anisotropy in a Single Molecule

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Towards quantum chemistry on a quantum computer

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Strength and directionality of surface Ruderman-Kittel-Kasuya-Yosida interaction mapped on the atomic scale

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Nonequilibrium current and noise in inelastic tunneling through a magnetic atom

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NEW JOURNAL OF PHYSICS (2010)

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Orbitally controlled Kondo effect of Co adatoms on graphene

T. O. Wehling et al.

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Theory of spin-polarized scanning tunneling microscopy applied to local spins

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Continuous-time quantum Monte Carlo and maximum entropy approach to an imaginary-time formulation of strongly correlated steady-state transport

Andreas Dirks et al.

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Spin-Transfer Torque on a Single Magnetic Adatom

F. Delgado et al.

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Theory of Tunneling Spectroscopy in a Mn12 Single-Electron Transistor by Density-Functional Theory Methods

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Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

Albert P. Bartok et al.

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How to Build Molecules with Large Magnetic Anisotropy

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CHEMISTRY-A EUROPEAN JOURNAL (2009)

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Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

Frank Neese

COORDINATION CHEMISTRY REVIEWS (2009)

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Spin-filtering effect in the transport through a single-molecule magnet Mn12 bridged between metallic electrodes

Salvador Barraza-Lopez et al.

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Universal Theoretical Approach to Extract Anisotropic Spin Hamiltonians

Remi Maurice et al.

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A Few Comments on the Application of Density Functional Theory to the Calculation of the Magnetic Structure of Oligo-Nuclear Transition Metal Clusters

Alessandro Bencini et al.

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Towards the computational design of solid catalysts

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Electrostatic spin crossover effect in polar magnetic molecules

Nadjib Baadji et al.

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Kondo conductance in an atomic nanocontact from first principles

Procolo Lucignano et al.

NATURE MATERIALS (2009)

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Electron transport across electrically switchable magnetic molecules

Sujeet K. Shukla et al.

PHYSICAL REVIEW B (2009)

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Ab initio calculation of the bias-dependent transport properties of Mn12 molecules

C. D. Pemmaraju et al.

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Efficient Spin Transitions in Inelastic Electron Tunneling Spectroscopy

Nicolas Lorente et al.

PHYSICAL REVIEW LETTERS (2009)

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Theory of Inelastic Electron Tunneling from a Localized Spin in the Impulsive Approximation

Mats Persson

PHYSICAL REVIEW LETTERS (2009)

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Theory of Single-Spin Inelastic Tunneling Spectroscopy

J. Fernandez-Rossier

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Spin mapping at the nanoscale and atomic scale

Roland Wiesendanger

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A systematic density functional study of the zero-field splitting in Mn(II) coordination compounds

Samir Zein et al.

INORGANIC CHEMISTRY (2008)

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On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes

Nuria Queralt et al.

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Polynomially scaling spin dynamics II: Further state-space compression using Krylov subspace techniques and zero track elimination

Ilya Kuprov

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Kinetic equations for transport through single-molecule transistors

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PHYSICAL REVIEW B (2008)

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Algorithm for the construction of self-energies for electronic transport calculations based on singularity elimination and singular value decomposition

Ivan Rungger et al.

PHYSICAL REVIEW B (2008)

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Polynomially scaling spin dynamics simulation algorithm based on adaptive state-space restriction

Ilya Kuprov et al.

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A criterion for the anisotropy barrier in single-molecule magnets

Oliver Waldmann

INORGANIC CHEMISTRY (2007)

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Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory

Frank Neese

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Magnetic exchange coupling in chloride-bridged 5f-3d heterometallic complexes generated via insertion into a Uranium(IV) dimethylpyrazolate dimer

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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)

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Efficient atomic self-interaction correction scheme for nonequilibrium quantum transport

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PHYSICAL REVIEW LETTERS (2007)

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Generalized neural-network representation of high-dimensional potential-energy surfaces

Joerg Behler et al.

PHYSICAL REVIEW LETTERS (2007)

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Assessment of the exchange-correlation functionals for the physical description of spin transition phenomena by density functional theory methods: All the same?

Samir Zein et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

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Theory of electron spin decoherence by interacting nuclear spins in a quantum dot

Wang Yao et al.

PHYSICAL REVIEW B (2006)

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Importance of direct spin-spin coupling and spin-flip excitations for the zero-field splittings of transition metal complexes: A case study

Frank Neese

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)

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First-principles calculations of zero-field splitting parameters

Dmitry Ganyushin et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

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Quantum theory for electron spin decoherence induced by nuclear spin dynamics in semiconductor quantum computer architectures: Spectral diffusion of localized electron spins in the nuclear solid-state environment

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PHYSICAL REVIEW B (2006)

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Electron transport through single Mn12 molecular magnets

H. B. Heersche et al.

PHYSICAL REVIEW LETTERS (2006)

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Spin coupling in engineered atomic structures

CF Hirjibehedin et al.

SCIENCE (2006)

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Spin and molecular electronics in atomically generated orbital landscapes -: art. no. 085414

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PHYSICAL REVIEW B (2006)

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Intermolecular interactions in solid benzene

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JOURNAL OF CHEMICAL PHYSICS (2006)

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Efficient projector expansion for the ab initio LCAO method

T Ozaki et al.

PHYSICAL REVIEW B (2005)

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Dynamical corrections to the DFT-LDA electron conductance in nanoscale systems

N Sai et al.

PHYSICAL REVIEW LETTERS (2005)

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Ground states, excited states, and metal-ligand bonding in rare earth hexachloro complexes: A DFT-based ligand field study

M Atanasov et al.

INORGANIC CHEMISTRY (2005)

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Time-dependent density-matrix renormalization-group using adaptive effective Hilbert spaces -: art. no. P04005

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A tetranuclear 3d-4f single molecule magnet:: [CuIILTbIII(hfac)2]2

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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)

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Energy-barrier enhancement by ligand substitution in tetrairon(III) single-molecule magnets

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ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2004)

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Single-atom spin-flip spectroscopy

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SCIENCE (2004)

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Lanthanide double-decker complexes functioning as magnets at the single-molecular level

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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)

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Density functional studies of single molecule magnets

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POLYHEDRON (2003)

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Hybrid functionals based on a screened Coulomb potential

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JOURNAL OF CHEMICAL PHYSICS (2003)

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Introduction of n-electron valence states for multireference perturbation theory

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JOURNAL OF CHEMICAL PHYSICS (2001)

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Rotation matrix elements and further decomposition functions of two-vector tesseral spherical tensor operators; their uses in electron paramagnetic resonance spectroscopy

WC Tennant et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2000)

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Ab initio computations of effective exchange integrals for H-H, H-He-H and Mn2O2 complex:: comparison of broken-symmetry approaches

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CHEMICAL PHYSICS LETTERS (2000)

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