Explanation of the site-specific spin crossover in Fe(mtz)6(BF4)2

Ultrafast Deactivation Mechanism of the Excited Singlet in the Light-Induced Spin Crossover of [Fe(2,2′-bipyridine)3]2+

(2013) Carmen Sousa et al.   CHEMISTRY-A EUROPEAN JOURNAL

Progress in Electronic Structure Calculations on Spin-Crossover Complexes

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

Radial correlation effects on interconfigurational excitations at the end of the lanthanide series: A restricted active space second order perturbation study of Yb2+ and SrCl2:Yb2+

(2013) Zoila Barandiarán et al.   JOURNAL OF CHEMICAL PHYSICS

Towards accurate estimates of the spin-state energetics of spin-crossover complexes within density functional theory: a comparative case study of cobalt(ii) complexes

(2013) Alfredo Vargas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Magnetic properties of a mononuclear iron(II) complex with a typical FeN6coordination octahedron

(2012) Fan Yu   ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS

On the interplay between charge, spin and structural dynamics in transition metal complexes

(2012) Majed Chergui   DALTON TRANSACTIONS

Ligand-field symmetry effects in Fe(ii) polypyridyl compounds probed by transient X-ray absorption spectroscopy

(2012) Hana Cho et al.   FARADAY DISCUSSIONS

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

Theoretical Investigation of the Electronic Structure of Fe(II) Complexes at Spin-State Transitions

(2012) Mátyás Pápai et al.   Journal of Chemical Theory and Computation

Ab initioabsorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field

(2012) Alex Domingo et al.   PHYSICAL REVIEW B

Theoretical study on high-spin to low-spin transition of {Fe(pyrazine)[Pt(CN)4]}: Guest-induced entropy decrease

(2011) Hideo Ando et al.   CHEMICAL PHYSICS LETTERS

The kinetics features of a thermal spin transition characterized by optical microscopy on the example of [Fe(bbtr)3](ClO4)2 single crystals: Size effect and mechanical instability

(2011) Christian Chong et al.   CHEMICAL PHYSICS LETTERS

On the role of the metal-to-ligand charge transfer states in the light-induced spin crossover in FeII (bpy)3

(2011) Coen De Graaf et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Transition metals compounds: Outstanding challenges for multiconfigurational methods

(2011) K. Pierloot   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Intra- and Interatomic Spin Interactions by the Density Functional Theory plusUApproach: A Critical Assessment

(2011) Yachao Zhang et al.   Journal of Chemical Theory and Computation

Femtosecond Soft X-ray Spectroscopy of Solvated Transition-Metal Complexes: Deciphering the Interplay of Electronic and Structural Dynamics

(2011) Nils Huse et al.   Journal of Physical Chemistry Letters

Electron Localization Dynamics in the Triplet Excited State of [Ru(bpy)3]2+in Aqueous Solution

(2010) Marc-Etienne Moret et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

Correcting Systematic Errors in DFT Spin-Splitting Energetics for Transition Metal Complexes

(2010) Thomas F. Hughes et al.   Journal of Chemical Theory and Computation

A novel approach for fluorescent thermometry and thermal imaging purposes using spin crossover nanoparticles

(2010) Lionel Salmon et al.   JOURNAL OF MATERIALS CHEMISTRY

Photo-Induced Spin-State Conversion in Solvated Transition Metal Complexes Probed via Time-Resolved Soft X-ray Spectroscopy

(2010) Nils Huse et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Bidirectional Chemo-Switching of Spin State in a Microporous Framework

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

Vibrational Coherences and Relaxation in the High-Spin State of Aqueous [FeII(bpy)3]2+ 

(2009) Cristina Consani et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Light-induced spin crossover in Fe(II)-based complexes: The full photocycle unraveled by ultrafast optical and X-ray spectroscopies

(2009) A. Cannizzo et al.   COORDINATION CHEMISTRY REVIEWS

What zeroth-order Hamiltonian for CASPT2 adiabatic energetics of Fe(II)N6 architectures?

(2009) Mikaël Kepenekian et al.   JOURNAL OF CHEMICAL PHYSICS

What Active Space Adequately Describes Oxygen Activation by a Late Transition Metal? CASPT2 and RASPT2 Applied to Intermediates from the Reaction of O2with a Cu(I)-α-Ketocarboxylate

(2009) Stefan M. Huber et al.   Journal of Chemical Theory and Computation

MOLCAS 7: The Next Generation

(2009) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Relative energy of the high-(T2g5) and low-(A1g1) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory

(2008) Kristine Pierloot et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

(2008) Marko Schreiber et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Spin-State Energies for Iron Complexes

(2008) Marcel Swart   Journal of Chemical Theory and Computation

Light-Induced Excited-State Spin Trapping in Tetrazole-Based Spin Crossover Systems

(2008) Belén Ordejón et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Light-Induced Excited Spin State Trapping: Ab Initio Study of the Physics at the Molecular Level

(2008) Nicolas Suaud et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Reproducible on–off switching of the light emission from the electroluminescent device containing a spin crossover complex

(2008) Masaki Matsuda et al.   THIN SOLID FILMS