Metal-to-metal charge-transfer transitions: reliable excitation energies from ab initio calculations

Electronic excitation spectrum of the photosensitizer [Ir(ppy)2(bpy)]+

(2012) Sergey I. Bokarev et al.   JOURNAL OF CHEMICAL PHYSICS

The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods

(2012) Celestino Angeli et al.   JOURNAL OF CHEMICAL PHYSICS

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

(2012) Leeor Kronik et al.   Journal of Chemical Theory and Computation

Progress and Challenges in the Calculation of Electronic Excited States

(2011) Leticia González et al.   CHEMPHYSCHEM

Insights on the photomagnetism in copper octacyanomolybdates

(2011) Maria-Angels Carvajal et al.   DALTON TRANSACTIONS

Transition metals compounds: Outstanding challenges for multiconfigurational methods

(2011) K. Pierloot   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Essential on the Photophysics and Photochemistry of the Indole Chromophore by Using a Totally Unconstrained Theoretical Approach

(2011) Angelo Giussani et al.   Journal of Chemical Theory and Computation

DFT and Ab Initio Study of Iron-Oxo Porphyrins: May They Have a Low-Lying Iron(V)-Oxo Electromer?

(2011) Mariusz Radoń et al.   Journal of Chemical Theory and Computation

The Absorption Spectrum of Cytosine Tautomers: Beyond the Static Approach

(2011) Alex Domingo et al.   Journal of Chemical Theory and Computation

RASPT2/RASSCF vs Range-Separated/Hybrid DFT Methods: Assessing the Excited States of a Ru(II)bipyridyl Complex

(2011) Daniel Escudero et al.   Journal of Chemical Theory and Computation

Exploring the Sources of the Magnetic Anisotropy in a Family of Cyanide-Bridged Ni9Mo6and Ni9W6Systems: A Density Functional Theory Study

(2011) Yi-Quan Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Multistate CASPT2 Study of Native Iron(III)-Dependent Catechol Dioxygenase and Its Functional Models: Electronic Structure and Ligand-to-Metal Charge-Transfer Excitation

(2011) Naoki Nakatani et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Optical Excitations in Hematite (α-Fe2O3) via Embedded Cluster Models: A CASPT2 Study

(2011) Peilin Liao et al.   Journal of Physical Chemistry C

Magnetic Bistability of Molecules in Homogeneous Solution at Room Temperature

(2011) S. Venkataramani et al.   SCIENCE

Ab initio theoretical study of luminescence properties of Pr3+-doped Lu2O3

(2011) José Luis Pascual et al.   THEORETICAL CHEMISTRY ACCOUNTS

Ab Initio determination of Cu 3d orbital energies in layered copper oxides

(2011) Liviu Hozoi et al.   Scientific Reports

On the mechanism of the photoinduced magnetism in copper octacyanomolybdates

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

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

Coexistence of Two Thermally Induced Intramolecular Electron Transfer Processes in a Series of Metal Complexes [M(Cat-N-BQ)(Cat-N-SQ)]/[M(Cat-N-BQ)2] (M=Co, Fe, and Ni) bearing Non-Innocent Catechol-Based Ligands: A Combined Experimental and Theoretical S

(2010) Emi Evangelio et al.   CHEMISTRY-A EUROPEAN JOURNAL

Multiple Low-Lying States for Compound I of P450camand Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations

(2010) Hui Chen et al.   Journal of Chemical Theory and Computation

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study

(2010) Vicenta Sauri et al.   Journal of Chemical Theory and Computation

Analysis of the magnetic coupling in nitroxide organic biradicals

(2010) Carmen J. Calzado et al.   THEORETICAL CHEMISTRY ACCOUNTS

Photomagnetism of a Series of Dinuclear Iron(II) Complexes

(2009) Jean-François Létard et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

A mystery solved? Photoelectron spectroscopic and quantum chemical studies of the ion states of CeCp3+

(2009) Rosemary Coates et al.   DALTON TRANSACTIONS

Photomagnetism in Clusters and Extended Molecule-Based Magnets

(2009) Anne Bleuzen et al.   INORGANIC CHEMISTRY

Preface for the Forum on Molecular Magnetism: The Role of Inorganic Chemistry

(2009) Eugenio Coronado et al.   INORGANIC CHEMISTRY

Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited

(2009) Carmen J. Calzado 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

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

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

(2009) Tamar Stein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A multireference n-electron Valence State Perturbation Theory study of the electronic spectrum of s-tetrazine

(2009) Celestino Angeli et al.   THEORETICAL CHEMISTRY ACCOUNTS

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Switchable Antenna: A Star-Shaped Ruthenium/Osmium Tetranuclear Complex with Azobis(bipyridine) Bridging Ligands

(2008) Joe Otsuki et al.   CHEMISTRY-A EUROPEAN JOURNAL

Metal-to-Metal Electron-Transfer Emission in Cyanide-Bridged Chromium−Ruthenium Complexes: Effects of Configurational Mixing Between Ligand Field and Charge Transfer Excited States

(2008) Yuan-Jang Chen et al.   INORGANIC CHEMISTRY

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

(2008) Marko Schreiber 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

On the nature of the π → π* ionic excited states: The V state of ethene as a prototype

(2008) Celestino Angeli   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities

(2008) Carlos A. Jiménez-Hoyos et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nonadiabatic excited-state dynamics of polar π-systems and related model compounds of biological relevance

(2008) Mario Barbatti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes

(2007) Núria Queralt et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY