Computational Modeling of Transition Temperatures in Spin-Crossover Systems

Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U

(2018) Qing Zhao et al.   Journal of Chemical Theory and Computation

Iron(II) and Iron(III) Spin Crossover: Toward an Optimal Density Functional

(2018) Oliver S. Siig et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical evidence for the direct 3MLCT-HS deactivation in the light-induced spin crossover of Fe(ii)–polypyridyl complexes

(2018) Carmen Sousa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Guest-Dependent Stabilization of the Low-Spin State in Spin-Crossover Metal-Organic Frameworks

(2018) C. Huy Pham et al.   INORGANIC CHEMISTRY

Benchmarking Density Functional Methods for Calculation of State Energies of First Row Spin-Crossover Molecules

(2018) Jordi Cirera et al.   INORGANIC CHEMISTRY

Electronic and Steric Control of the Spin-Crossover Behavior in [(CpR)2Mn] Manganocenes

(2017) Jordi Cirera et al.   INORGANIC CHEMISTRY

Lattice-Solvent Effects in the Spin-Crossover of an Fe(II)-Based Material. The Key Role of Intermolecular Interactions between Solvent Molecules

(2017) Maria Fumanal et al.   INORGANIC CHEMISTRY

Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory

(2017) Kristine Pierloot et al.   Journal of Chemical Theory and Computation

A Unified Treatment of the Relationship Between Ligand Substituents and Spin State in a Family of Iron(II) Complexes

(2016) Laurence J. Kershaw Cook et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Theoretical Modeling of the Ligand-Tuning Effect over the Transition Temperature in Four-Coordinated FeII Molecules

(2016) Jordi Cirera et al.   INORGANIC CHEMISTRY

Molecular Mechanisms of Spin Crossover in the {Fe(pz)[Pt(CN)4]} Metal–Organic Framework upon Water Adsorption

(2016) C. Huy Pham et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Spin-crossover in phenylazopyridine-functionalized Ni–porphyrin: trans–cis isomerization triggered by π–π interactions

(2015) Gerard Alcover-Fortuny et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Towards an accurate and computationally-efficient modelling of Fe(ii)-based spin crossover materials

(2015) Sergi Vela et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical modeling of two-step spin-crossover transitions in FeII dinuclear systems

(2015) Jordi Cirera et al.   Journal of Materials Chemistry C

Theoretical Modeling of Spin Crossover in Metal–Organic Frameworks: [Fe(pz)2Pt(CN)4] as a Case Study

(2014) Jordi Cirera et al.   INORGANIC CHEMISTRY

Steric and Electronic Control of the Spin State in Three-Fold Symmetric, Four-Coordinate Iron(II) Complexes

(2014) Hsiu-Jung Lin et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Insights into the crystal-packing effects on the spin crossover of [FeII(1-bpp)]2+-based materials

(2014) Sergi Vela et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Spin state switching in iron coordination compounds

(2013) Philipp Gütlich et al.   Beilstein Journal of Organic Chemistry

Progress in Electronic Structure Calculations on Spin-Crossover Complexes

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

Theoretical Study of Spin-State and Redox Multistability in an Iron [2×2] Grid Complex

(2012) Serguei A. Borshch et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Theoretical Prediction of Spin-Crossover Temperatures in Ligand-Driven Light-Induced Spin Change Systems

(2012) Jordi Cirera et al.   INORGANIC CHEMISTRY

Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6]2+ (M = Fe, Co)

(2012) Latévi Max Lawson Daku et al.   Journal of Chemical Theory and Computation

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

Theoretical Analysis of Spin Crossover in Iron(II) [2 × 2] Molecular Grids

(2011) Ekaterina M. Zueva et al.   INORGANIC CHEMISTRY

Spin Crossover in Tetranuclear Cyanide-Bridged Iron(II) Square Complexes: A Theoretical Study

(2011) Ekaterina M. Zueva et al.   INORGANIC CHEMISTRY

Accurate Modeling of Spin-State Energetics in Spin-Crossover Systems with Modern Density Functional Theory

(2010) Shengfa Ye et al.   INORGANIC CHEMISTRY

Performance of CASPT2 and DFT for Relative Spin-State Energetics of Heme Models

(2010) Steven Vancoillie et al.   Journal of Chemical Theory and Computation

Bidirectional Chemo-Switching of Spin State in a Microporous Framework

(2009) Masaaki Ohba et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Accurate Computed Enthalpies of Spin Crossover in Iron and Cobalt Complexes

(2009) Kasper P. Jensen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Spin Equilibria in Monomeric Manganocenes: Solid-State Magnetic and EXAFS Studies

(2009) Marc D. Walter et al.   ORGANOMETALLICS

Spin-state splittings of iron(II) complexes with trispyrazolyl ligands

(2009) Mireia Güell et al.   POLYHEDRON

Molecular modelling for transition metal complexes: Dealing with d-electron effects

(2008) Robert J. Deeth et al.   COORDINATION CHEMISTRY REVIEWS

Accurate Spin-State Energies for Iron Complexes

(2008) Marcel Swart   Journal of Chemical Theory and Computation