First principles calculation of a large variation in dielectric tensor through the spin crossover in the CsFe[Cr(CN)6] Prussian blue analogue

Progress in Electronic Structure Calculations on Spin-Crossover Complexes

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

Stimuli Responsive Hybrid Magnets: Tuning the Photoinduced Spin-Crossover in Fe(III) Complexes Inserted into Layered Magnets

(2013) Miguel Clemente-León et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Room temperature bistability with wide thermal hysteresis in a spin crossover silica nanocomposite

(2013) Pierrick Durand et al.   Journal of Materials Chemistry C

WhenT(LIESST) Meets Thermal Hysteresis - a Theoretical Approach

(2012) François Varret et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Vibrational Spectroscopy of Mono- and Polynuclear Spin-Crossover Systems

(2012) Juliusz A. Wolny et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Spin Crossover and Thermochromism of Iron(II) Coordination Compounds with 1,2,4-Triazoles and Tris(pyrazol-1-yl)methanes

(2012) Ludmila G. Lavrenova et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Room-Temperature Electrical Addressing of a Bistable Spin-Crossover Molecular System

(2011) Ferry Prins et al.   ADVANCED MATERIALS

Structure:function relationships in molecular spin-crossover complexes

(2011) Malcolm A. Halcrow   CHEMICAL SOCIETY REVIEWS

Synergetic Effect of Host-Guest Chemistry and Spin Crossover in 3D Hofmann-like Metal-Organic Frameworks [Fe(bpac)M(CN)4] (M=Pt, Pd, Ni)

(2011) Carlos Bartual-Murgui et al.   CHEMISTRY-A EUROPEAN JOURNAL

Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional

(2011) Y. Noël et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4

(2011) M. De La Pierre et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

An iron(ii) complex exhibiting five anhydrous phases, two of which interconvert by spin-crossover with wide hysteresis

(2011) Thomas D. Roberts et al.   Chemical Science

Spin-crossover behavior and electrical conduction property in iron(ii) complexes with tetrathiafulvalene moieties

(2010) Masayuki Nihei et al.   DALTON TRANSACTIONS

Spin crossover in theCsFeII[CrIII(CN)6]Prussian blue analog: Phonons and thermodynamics from hybrid functionals

(2010) Derek S. Middlemiss et al.   PHYSICAL REVIEW B

Ligand field torque: a π-type electronic driving force for determining ligand rotational preferences

(2009) Robert J. Deeth et al.   DALTON TRANSACTIONS

Periodic density functional theory study of spin crossover in the cesium iron hexacyanochromate prussian blue analog

(2009) Jacek C. Wojdeł et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamic Interplay between Spin-Crossover and Host−Guest Function in a Nanoporous Metal−Organic Framework Material

(2009) Peter D. Southon et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An Iron(II) Spin-Crossover Complex with a 70 K Wide Thermal Hysteresis Loop

(2008) Birgit Weber et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Synthesis and Characterization of a Dinuclear Iron(II) Spin Crossover Complex with Wide Hysteresis

(2008) Birgit Weber et al.   INORGANIC CHEMISTRY

Coupled perturbed Hartree-Fock for periodic systems: The role of symmetry and related computational aspects

(2008) Mauro Ferrero et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of first and second static hyperpolarizabilities of one- to three-dimensional periodic compounds. Implementation in the CRYSTAL code.

(2008) Mauro Ferrero et al.   JOURNAL OF CHEMICAL PHYSICS

The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code

(2008) Mauro Ferrero et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Evidence of the Chemical Uniaxial Strain Effect on Electrical Conductivity in the Spin-Crossover Conducting Molecular System: [FeIII(qnal)2][Pd(dmit)2]5·Acetone

(2008) Kazuyuki Takahashi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY