Bis-μ-oxo and μ-η2:η2-peroxo dicopper complexes studied within (time-dependent) density-functional and many-body perturbation theory

Determining the appropriate exchange-correlation functional for time-dependent density functional theory studies of charge-transfer excitations in organic dyes

(2012) Pratibha Dev et al.   JOURNAL OF CHEMICAL PHYSICS

Revised self-consistent continuum solvation in electronic-structure calculations

(2012) Oliviero Andreussi et al.   JOURNAL OF CHEMICAL PHYSICS

Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green’s Functions Theory

(2012) Björn Baumeier et al.   Journal of Chemical Theory and Computation

Frenkel and Charge-Transfer Excitations in Donor–acceptor Complexes from Many-Body Green’s Functions Theory

(2012) Björn Baumeier et al.   Journal of Chemical Theory and Computation

2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response

(2012) A. Riefer et al.   PHYSICAL REVIEW B

Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach

(2011) X. Blase et al.   APPLIED PHYSICS LETTERS

Many-body study of the photoisomerization of the minimal model of the retinal protonated Schiff base

(2011) Adriano Mosca Conte et al.   CHEMICAL PHYSICS LETTERS

Copper–O2 reactivity of tyrosinase models towards external monophenolic substrates: molecular mechanism and comparison with the enzyme

(2011) Malte Rolff et al.   CHEMICAL SOCIETY REVIEWS

Correlated wavefunction methods in bioinorganic chemistry

(2011) Frank Neese et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes

(2011) Tim Kowalczyk et al.   JOURNAL OF CHEMICAL PHYSICS

Interplay of Correlation and Relativistic Effects in Correlated Calculations on Transition-Metal Complexes: The (Cu2O2)2+Core Revisited

(2011) Dimitrios G. Liakos et al.   Journal of Chemical Theory and Computation

Interplay of excitonic effects and van Hove singularities in optical spectra: CaO and AlN polymorphs

(2011) A. Riefer et al.   PHYSICAL REVIEW B

Renormalization of Optical Excitations in Molecules near a Metal Surface

(2011) J. M. Garcia-Lastra et al.   PHYSICAL REVIEW LETTERS

Bis(μ-oxo) Dicopper(III) Species of the Simplest Peralkylated Diamine: Enhanced Reactivity toward Exogenous Substrates

(2010) Peng Kang et al.   INORGANIC CHEMISTRY

Which hybrid GGA DFT is suitable for Cu2O2 systems if the spin contamination error is removed?

(2009) Toru Saito et al.   CHEMICAL PHYSICS

Probing the Mechanism of O2Activation by a Copper(I) Biomimetic Complex of a C−H Hydroxylating Copper Monooxygenase

(2009) Albert Poater et al.   INORGANIC CHEMISTRY

Theoretical studies of the magnetic couplings and the chemical indices of the biomimetic models of oxyhemocyanin and oxytyrosinase

(2009) Yu Takano et al.   INORGANICA CHIMICA ACTA

Theoretical studies on chemical bonding between Cu(II) and oxygen molecule in type 3 copper proteins

(2009) Toru Saito et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Reaction Coordinate of a Functional Model of Tyrosinase: Spectroscopic and Computational Characterization

(2009) Bryan T. Op’t Holt et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Phenolate Hydroxylation in a Bis(μ-oxo)dicopper(III) Complex: Lessons from the Guanidine/Amine Series

(2009) Sonja Herres-Pawlis et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Exciton-Plasmon States in Nanoscale Materials: Breakdown of the Tamm−Dancoff Approximation

(2009) Myrta Grüning et al.   NANO LETTERS

The role of polymorphism in organic thin films: oligoacenes investigated from first principles

(2009) Claudia Ambrosch-Draxl et al.   NEW JOURNAL OF PHYSICS

Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening

(2009) Yuchen Ma et al.   PHYSICAL REVIEW B

Theoretical study of the hydroxylation of phenolates by the Cu2O2(N,N′-dimethylethylenediamine)2 2+ complex

(2008) Mireia Güell et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Proton Pumping Mechanism in Cytochrome c Oxidase†

(2008) Per E. M. Siegbahn et al.   JOURNAL OF PHYSICAL CHEMISTRY A

LiNbO3ground- and excited-state properties from first-principles calculations

(2008) W. G. Schmidt et al.   PHYSICAL REVIEW B

EfficientO(N2)approach to solve the Bethe-Salpeter equation for excitonic bound states

(2008) F. Fuchs et al.   PHYSICAL REVIEW B

Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects

(2008) A. Hermann et al.   PHYSICAL REVIEW LETTERS

Quantum chemical studies of molecules incorporating a Cu2O22+ core

(2007) Benjamin F. Gherman et al.   COORDINATION CHEMISTRY REVIEWS