Predicting paramagnetic 1H NMR chemical shifts and state-energy separations in spin-crossover host–guest systems

Photoinduced Relaxation Dynamics in Iron(II) Spin-Crossover Nanoparticles: The Significance of Crystallinity

(2013) Pradip Chakraborty et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Size-Selective Encapsulation of Hydrophobic Guests by Self-Assembled M4L6Cobalt and Nickel Cages

(2013) Tanya K. Ronson et al.   CHEMISTRY-A EUROPEAN JOURNAL

Guest Binding Subtly Influences Spin Crossover in an FeII4L4Capsule

(2013) Rana A. Bilbeisi et al.   CHEMISTRY-A EUROPEAN JOURNAL

5-Aminotetrazole induces spin crossover in iron(iii) pentadentate Schiff base complexes: experimental and theoretical investigations

(2013) Radovan Herchel et al.   DALTON TRANSACTIONS

Pressure Effect Studies on the Spin-Transition Behavior of a Dinuclear Iron(II) Compound

(2013) Ashis Bhattacharjee et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Progress in Electronic Structure Calculations on Spin-Crossover Complexes

(2013) Hauke Paulsen et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Effect of N4-Substituent Choice on Spin Crossover in Dinuclear Iron(II) Complexes of Bis-Terdentate 1,2,4-Triazole-Based Ligands

(2013) Jonathan A. Kitchen et al.   INORGANIC CHEMISTRY

Validating and Analyzing EPR Hyperfine Coupling Constants with Density Functional Theory

(2013) Erik D. Hedegård et al.   Journal of Chemical Theory and Computation

Quantitative Understanding of Guest Binding Enables the Design of Complex Host–Guest Behavior

(2013) Maarten M. J. Smulders et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Selective guest recognition by a self-assembled paramagnetic cage complex

(2012) Simon Turega et al.   CHEMICAL COMMUNICATIONS

Confined Nanospaces in Metallocages: Guest Molecules, Weakly Encapsulated Anions, and Catalyst Sequestration

(2012) Hani Amouri et al.   CHEMICAL REVIEWS

Anion recognition by coordinative interactions: metal–amine complexes as receptors

(2012) Luigi Fabbrizzi et al.   CHEMICAL SOCIETY REVIEWS

Consistent descriptions of metal–ligand bonds and spin-crossover in inorganic chemistry

(2012) Kasper P. Kepp   COORDINATION CHEMISTRY REVIEWS

Controlling magnetic communication through aromatic bridges by variation in torsion angle

(2012) Thomas B. Faust et al.   DALTON TRANSACTIONS

Theoretical Investigation of Paramagnetic NMR Shifts in Transition Metal Acetylacetonato Complexes: Analysis of Signs, Magnitudes, and the Role of the Covalency of Ligand–Metal Bonding

(2012) Ben Pritchard et al.   INORGANIC CHEMISTRY

Low-Spin versus High-Spin Ground State in Pseudo-Octahedral Iron Complexes

(2012) David N. Bowman et al.   INORGANIC CHEMISTRY

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

(2012) A. Droghetti et al.   JOURNAL OF CHEMICAL PHYSICS

Anion-induced reconstitution of a self-assembling system to express a chloride-binding Co10L15 pentagonal prism

(2012) Imogen A. Riddell et al.   Nature Chemistry

Structure:function relationships in molecular spin-crossover complexes

(2011) Malcolm A. Halcrow   CHEMICAL SOCIETY REVIEWS

Bis(2-pyridylimino)isoindolato iron(ii) and cobalt(ii) complexes: Structural chemistry and paramagnetic NMR spectroscopy

(2011) Matthias Kruck et al.   DALTON TRANSACTIONS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation

(2011) Raphael F. Ribeiro et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Reversible Switching of a Cobalt Complex by Thermal, Pressure, and Electrochemical Stimuli: Abrupt, Complete, Hysteretic Spin Crossover

(2011) Matthew G. Cowan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Triazoles and tetrazoles: Prime ligands to generate remarkable coordination materials

(2010) Guillem Aromí et al.   COORDINATION CHEMISTRY REVIEWS

Predicting the NMR Spectra of Paramagnetic Molecules by DFT: Application to Organic Free Radicals and Transition-Metal Complexes

(2009) Federico Rastrelli et al.   CHEMISTRY-A EUROPEAN JOURNAL

Density functional theory calculations and vibrational spectroscopy on iron spin-crossover compounds

(2009) Juliusz A. Wolny et al.   COORDINATION CHEMISTRY REVIEWS

Combining NMR spectroscopy and quantum chemistry as tools to quantify spin density distributions in molecular magnetic compounds

(2009) Martin Kaupp et al.   COORDINATION CHEMISTRY REVIEWS

Paramagnetic Effects on the NMR Spectra of “Diamagnetic” Ruthenium(bis-phosphine)(bis-semiquinone) Complexes

(2009) Boris Le Guennic et al.   INORGANIC CHEMISTRY

Iron(II) Tris-[N4-substituted-3,5-di(2-pyridyl)-1,2,4-triazole] Complexes: Structural, Magnetic, NMR, and Density Functional Theory Studies

(2009) Jonathan A. Kitchen et al.   INORGANIC CHEMISTRY

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Spin Crossover by Encapsulation

(2009) Kosuke Ono et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Paramagnetic Ions Enable Tuning of Nuclear Relaxation Rates and Provide Long-Range Structural Restraints in Solid-State NMR of Proteins

(2009) Philippe S. Nadaud et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An Unlockable-Relockable Iron Cage by Subcomponent Self-Assembly

(2008) Prasenjit Mal et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Anion receptors that contain metals as structural units

(2008) Valeria Amendola et al.   CHEMICAL COMMUNICATIONS

Solid-state and proton NMR characterization of an iron(II) complex of a tridentate, facially coordinating N,N,O donor ligand

(2008) Sara S. Rocks et al.   INORGANICA CHIMICA ACTA

Accurate Spin-State Energies for Iron Complexes

(2008) Marcel Swart   Journal of Chemical Theory and Computation