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

On the mechanism of the photoinduced magnetism in copper octacyanomolybdates

(2010) Maria-Angels Carvajal et al.   CHEMICAL COMMUNICATIONS

Chemical and Photochemical Water Oxidation Catalyzed by Mononuclear Ruthenium Complexes with a Negatively Charged Tridentate Ligand

(2010) Lele Duan et al.   CHEMISTRY-A EUROPEAN JOURNAL

Study of the Light-Induced Spin Crossover Process of the [FeII(bpy)3]2+Complex

(2010) Coen de Graaf et al.   CHEMISTRY-A EUROPEAN JOURNAL

Toward Verdazyl Radical-Based Materials: Ab Initio Inspection of Potential Organic Candidates for Spin-Crossover Phenomenon

(2010) Jean-Baptiste Rota et al.   INORGANIC CHEMISTRY

Singlet−Triplet States Interaction Regions in DNA/RNA Nucleobase Hypersurfaces

(2010) Remedios González-Luque et al.   Journal of Chemical Theory and Computation

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

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

Theoretical Study of Thermal Spin Transition between the Singlet State and the Quintet State in the [Fe(2-picolylamine)3]2+Spin Crossover System

(2010) Yoshihito Shiota et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ultrafast Time-Resolved Spectroscopy of Self-Assembled Cyclic Fe(II)−Bisterpyridine Complexes

(2010) Zin Seok Yoon et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ab Initio Molecular Dynamics Study of an Aqueous Solution of [Fe(bpy)3](Cl)2 in the Low-Spin and in the High-Spin States

(2010) Latévi Max Lawson Daku et al.   Journal of Physical Chemistry Letters

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

A molecular molybdenum-oxo catalyst for generating hydrogen from water

(2010) Hemamala I. Karunadasa et al.   NATURE

Exploring the sloped-to-peaked S2/S1 seam of intersection of thymine with electronic structure and direct quantum dynamics calculations

(2010) David Asturiol et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ultrafast cascading theory of intersystem crossings in transition-metal complexes

(2010) Jun Chang et al.   PHYSICAL REVIEW B

Model of Ultrafast Intersystem Crossing in Photoexcited Transition-Metal Organic Compounds

(2010) Michel van Veenendaal et al.   PHYSICAL REVIEW LETTERS

A Fast Soluble Carbon-Free Molecular Water Oxidation Catalyst Based on Abundant Metals

(2010) Q. Yin et al.   SCIENCE

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

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

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

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

Spin crossover in Fe(II) complexes: An ab initio study of ligand σ-donation

(2009) Alex Domingo et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

MOLCAS 7: The Next Generation

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

Photoinduced Magnetization on Mo Ion in Copper Octacyanomolybdate: An X-ray Magnetic Circular Dichroism Investigation

(2009) Marie-Anne Arrio et al.   Journal of Physical Chemistry C

Primary Role of the Electrostatic Contributions in a Rational Growth of Hysteresis Loop in Spin-Crossover Fe(II) Complexes

(2009) Mikaël Kepenekian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanism of Water Splitting and Oxygen−Oxygen Bond Formation by a Mononuclear Ruthenium Complex

(2009) Xinzheng Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Consecutive Thermal H2and Light-Induced O2Evolution from Water Promoted by a Metal Complex

(2009) Stephan W. Kohl et al.   SCIENCE

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

Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh)

(2008) Francesco Aquilante et al.   Journal of Chemical Theory and Computation

Influence of Guest−Host Interactions on the Structural, Energetic, and Mössbauer Spectroscopy Properties of Iron(II)tris(2,2′-bipyridine) in the Low-Spin and High-Spin States: A Density-Functional Theory Study of the Zeolite-Y Embedded Complex

(2008) Alfredo Vargas et al.   Journal of Chemical Theory and Computation

The Decay from the Dark nπ* Excited State in Uracil: An Integrated CASPT2/CASSCF and PCM/TD-DFT Study in the Gas Phase and in Water

(2008) Yannick Mercier et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Femtosecond Time-Resolved Optical and Raman Spectroscopy of Photoinduced Spin Crossover: Temporal Resolution of Low-to-High Spin Optical Switching

(2008) Amanda L. Smeigh et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Femtosecond XANES Study of the Light-Induced Spin Crossover Dynamics in an Iron(II) Complex

(2008) Ch. Bressler et al.   SCIENCE