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A. -M. Pradipto et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Reproducibility in density functional theory calculations of solids
Kurt Lejaeghere et al.
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A four-coordinate cobalt(II) single-ion magnet with coercivity and a very high energy barrier
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NATURE COMMUNICATIONS (2016)
Giant exchange interaction in mixed lanthanides
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The Cambridge Structural Database
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ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2016)
Ultrafast laser induced local magnetization dynamics in Heusler compounds
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Ab initio phonon dispersion in crystalline naphthalene using van der Waals density functionals
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PHYSICAL REVIEW B (2016)
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PHYSICAL REVIEW B (2016)
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The first near-linear bis(amide) f-block complex: a blueprint for a high temperature single molecule magnet
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Molecular magnets and surfaces: A promising marriage. A DFT insight
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Radical ligand-containing single-molecule magnets
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A Family of {Cr2IIILn2III} Butterfly Complexes: Effect of the Lanthanide Ion on the Single-Molecule Magnet Properties
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INORGANIC CHEMISTRY (2015)
Design Criteria for High-Temperature Single-Molecule Magnets
Nicholas F. Chilton
INORGANIC CHEMISTRY (2015)
Design of Single-Molecule Magnets: Insufficiency of the Anisotropy Barrier as the Sole Criterion
Kasper S. Pedersen et al.
INORGANIC CHEMISTRY (2015)
Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: Wave function and density functional approaches
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JOURNAL OF CHEMICAL PHYSICS (2015)
Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials
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Towards a full ab initio theory of strong electronic correlations in nanoscale devices
David Jacob
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Molecular Dynamics with On-the-Fly Machine Learning of Quantum-Mechanical Forces
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Surface chemistry of porphyrins and phthalocyanines
J. Michael Gottfried
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Millisecond Coherence Time in a Tunable Molecular Electronic Spin Qubit
Joseph M. Zadrozny et al.
ACS CENTRAL SCIENCE (2015)
Magnetic Memory in an Isotopically Enriched and Magnetically Isolated Mononuclear Dysprosium Complex
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ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)
Exchange Interaction of Strongly Anisotropic Tripodal Erbium Single-Ion Magnets with Metallic Surfaces
Jan Dreiser et al.
ACS NANO (2014)
Fine-tuning the Local Symmetry to Attain Record Blocking Temperature and Magnetic Remanence in a Single-Ion Magnet**
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A Mononuclear Transition Metal Single-Molecule Magnet in a Nuclear Spin-Free Ligand Environment
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DFT-D3 Study of Some Molecular Crystals
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Control of single-spin magnetic anisotropy by exchange coupling
Jenny C. Oberg et al.
NATURE NANOTECHNOLOGY (2014)
Renormalization of electron self-energies via their interaction with spin excitations: A first-principles investigation
Benedikt Schweflinghaus et al.
PHYSICAL REVIEW B (2014)
Kondo conductance across the smallest spin 1/2 radical molecule
Ryan Requist et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2014)
Electrically driven nuclear spin resonance in single-molecule magnets
Stefan Thiele et al.
SCIENCE (2014)
Origin of slow magnetic relaxation in Kramers ions with non-uniaxial anisotropy
Silvia Gomez-Coca et al.
NATURE COMMUNICATIONS (2014)
DFT magnetic characterization of a Fe4 SMMs series: from isotropic exchange interactions to multi-spin zero field splitting
Alessandro Lunghi et al.
JOURNAL OF MATERIALS CHEMISTRY C (2014)
A {Cr2IIIDy2III} Single-Molecule Magnet: Enhancing the Blocking Temperature through 3d Magnetic Exchange
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ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2013)
Zero-field splitting in nickel(II) complexes: A comparison of DFT and multi-configurational wavefunction calculations
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Spin-polarized transport through single-molecule magnet Mn6 complexes
Eduard Cremades et al.
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NATURE (2013)
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Joseph M. Zadrozny et al.
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The high-throughput highway to computational materials design
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PHYSICAL REVIEW B (2013)
On representing chemical environments
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PHYSICAL REVIEW B (2013)
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Joseph M. Zadrozny et al.
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An overview of the Amber biomolecular simulation package
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JOURNAL OF CHEMICAL PHYSICS (2012)
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
Andrew DiLullo et al.
NANO LETTERS (2012)
Bias asymmetry in the conductance profile of magnetic ions on surfaces probed by scanning tunneling microscopy
Aaron Hurley et al.
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John C. Snyder et al.
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Giant Resistance Change across the Phase Transition in Spin-Crossover Molecules
N. Baadji et al.
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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
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INORGANIC CHEMISTRY (2011)
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)
Multi-orbital non-crossing approximation from maximally localized Wannier functions: the Kondo signature of copper phthalocyanine on Ag(100)
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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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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
A N23- Radical-Bridged Terbium Complex Exhibiting Magnetic Hysteresis at 14 K
Jeffrey D. Rinehart et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
Strong exchange and magnetic blocking in N23--radical-bridged lanthanide complexes
Jeffrey D. Rinehart et al.
NATURE CHEMISTRY (2011)
Magnetic anisotropy in the excited states of low symmetry lanthanide complexes
Liviu Ungur et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
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Fatemeh Rostamzadeh Renani et al.
PHYSICAL REVIEW B (2011)
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PHYSICAL REVIEW B (2011)
Spin-flip inelastic electron tunneling spectroscopy in atomic chains
Aaron Hurley et al.
PHYSICAL REVIEW B (2011)
Electric Field Control of Valence Tautomeric Interconversion in Cobalt Dioxolene
A. Droghetti et al.
PHYSICAL REVIEW LETTERS (2011)
Continuous-time Monte Carlo methods for quantum impurity models
Emanuel Gull et al.
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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)
Single-Molecule Chemistry of Metal Phthalocyanine on Noble Metal Surfaces
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ACCOUNTS OF CHEMICAL RESEARCH (2010)
Spin filter effect of manganese phthalocyanine contacted with single-walled carbon nanotube electrodes
Xin Shen et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Systematic Theoretical Study of the Zero-Field Splitting in Coordination Complexes of Mn(III). Density Functional Theory versus Multireference Wave Function Approaches
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Slow Magnetic Relaxation in a High-Spin Iron(II) Complex
Danna E. Freedman et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Slow Magnetic Relaxation in a Family of Trigonal Pyramidal Iron(II) Pyrrolide Complexes
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JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Electric Field Controlled Magnetic Anisotropy in a Single Molecule
Alexander S. Zyazin et al.
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Towards quantum chemistry on a quantum computer
B. P. Lanyon et al.
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Lihui Zhou et al.
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Nonequilibrium current and noise in inelastic tunneling through a magnetic atom
Bjoern Sothmann et al.
NEW JOURNAL OF PHYSICS (2010)
Orbitally controlled Kondo effect of Co adatoms on graphene
T. O. Wehling et al.
PHYSICAL REVIEW B (2010)
Theory of spin-polarized scanning tunneling microscopy applied to local spins
J. Fransson et al.
PHYSICAL REVIEW B (2010)
Continuous-time quantum Monte Carlo and maximum entropy approach to an imaginary-time formulation of strongly correlated steady-state transport
Andreas Dirks et al.
PHYSICAL REVIEW E (2010)
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
L. Michalak et al.
PHYSICAL REVIEW LETTERS (2010)
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
Albert P. Bartok et al.
PHYSICAL REVIEW LETTERS (2010)
How to Build Molecules with Large Magnetic Anisotropy
Jordi Cirera et al.
CHEMISTRY-A EUROPEAN JOURNAL (2009)
Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
Frank Neese
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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.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
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.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Towards the computational design of solid catalysts
J. K. Norskov et al.
NATURE CHEMISTRY (2009)
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)
Electron transport across electrically switchable magnetic molecules
Sujeet K. Shukla et al.
PHYSICAL REVIEW B (2009)
Ab initio calculation of the bias-dependent transport properties of Mn12 molecules
C. D. Pemmaraju et al.
PHYSICAL REVIEW B (2009)
Efficient Spin Transitions in Inelastic Electron Tunneling Spectroscopy
Nicolas Lorente et al.
PHYSICAL REVIEW LETTERS (2009)
Theory of Inelastic Electron Tunneling from a Localized Spin in the Impulsive Approximation
Mats Persson
PHYSICAL REVIEW LETTERS (2009)
Theory of Single-Spin Inelastic Tunneling Spectroscopy
J. Fernandez-Rossier
PHYSICAL REVIEW LETTERS (2009)
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)
On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes
Nuria Queralt et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
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
M. Leijnse et al.
PHYSICAL REVIEW B (2008)
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)
Polynomially scaling spin dynamics simulation algorithm based on adaptive state-space restriction
Ilya Kuprov et al.
JOURNAL OF MAGNETIC RESONANCE (2007)
A criterion for the anisotropy barrier in single-molecule magnets
Oliver Waldmann
INORGANIC CHEMISTRY (2007)
Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory
Frank Neese
JOURNAL OF CHEMICAL PHYSICS (2007)
Magnetic exchange coupling in chloride-bridged 5f-3d heterometallic complexes generated via insertion into a Uranium(IV) dimethylpyrazolate dimer
Stosh A. Kozimor et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
Efficient atomic self-interaction correction scheme for nonequilibrium quantum transport
C. Toher et al.
PHYSICAL REVIEW LETTERS (2007)
Generalized neural-network representation of high-dimensional potential-energy surfaces
Joerg Behler et al.
PHYSICAL REVIEW LETTERS (2007)
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)
Theory of electron spin decoherence by interacting nuclear spins in a quantum dot
Wang Yao et al.
PHYSICAL REVIEW B (2006)
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)
First-principles calculations of zero-field splitting parameters
Dmitry Ganyushin et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
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
W. M. Witzel et al.
PHYSICAL REVIEW B (2006)
Electron transport through single Mn12 molecular magnets
H. B. Heersche et al.
PHYSICAL REVIEW LETTERS (2006)
Spin coupling in engineered atomic structures
CF Hirjibehedin et al.
SCIENCE (2006)
Spin and molecular electronics in atomically generated orbital landscapes -: art. no. 085414
AR Rocha et al.
PHYSICAL REVIEW B (2006)
Intermolecular interactions in solid benzene
GJ Kearley et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Efficient projector expansion for the ab initio LCAO method
T Ozaki et al.
PHYSICAL REVIEW B (2005)
Dynamical corrections to the DFT-LDA electron conductance in nanoscale systems
N Sai et al.
PHYSICAL REVIEW LETTERS (2005)
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)
Time-dependent density-matrix renormalization-group using adaptive effective Hilbert spaces -: art. no. P04005
AJ Daley et al.
JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT (2004)
A tetranuclear 3d-4f single molecule magnet:: [CuIILTbIII(hfac)2]2
S Osa et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Energy-barrier enhancement by ligand substitution in tetrairon(III) single-molecule magnets
A Cornia et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2004)
Single-atom spin-flip spectroscopy
AJ Heinrich et al.
SCIENCE (2004)
Lanthanide double-decker complexes functioning as magnets at the single-molecular level
N Ishikawa et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2003)
Density functional studies of single molecule magnets
J Kortus et al.
POLYHEDRON (2003)
Hybrid functionals based on a screened Coulomb potential
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Introduction of n-electron valence states for multireference perturbation theory
C Angeli et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
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)
Ab initio computations of effective exchange integrals for H-H, H-He-H and Mn2O2 complex:: comparison of broken-symmetry approaches
T Soda et al.
CHEMICAL PHYSICS LETTERS (2000)