A spectroscopy oriented configuration interaction procedure
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Quantum entanglement in photoactive prebiotic systemsA voltage-dependent fluorescent indicator for optogenetic applications, archaerhodopsin-3: Structure and optical properties from in silico modelingMolecular and electronic structure of four- and five-coordinate cobalt complexes containing two o-phenylenediamine- or two o-aminophenol-type ligands at various oxidation levels: an experimental, density functional, and correlated ab initio study.Structural model of channelrhodopsin.Theoretical modeling of low-energy electronic absorption bands in reduced cobaloximes.New electron correlation theories for transition metal chemistry.Progress and challenges in the calculation of electronic excited states.Theoretical calculations of physico-chemical and spectroscopic properties of bioinorganic systems: current limits and perspectives.Theoretical determination of spin Hamiltonians with isotropic and anisotropic magnetic interactions in transition metal and lanthanide complexes.Computational modelling of oxygenation processes in enzymes and biomimetic model complexes.Electronic structure analysis of the oxygen-activation mechanism by Fe(II)- and α-ketoglutarate (αKG)-dependent dioxygenases.Mono- and binuclear non-heme iron chemistry from a theoretical perspective.A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: application to transition metal L-edge X-ray absorption spectroscopy.Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB).Accurate yet feasible post-Hartree-Fock computation of magnetic interactions in large biradicals through a combined variational/perturbative approach: Setup and validation.Binuclear nickel complexes with an edge sharing bis(square-pyramidal) N3Ni(μ-S2)NiN3 core: synthesis, characterization, crystal structure and magnetic properties.A fully variational spin-orbit coupled complete active space self-consistent field approach: application to electron paramagnetic resonance g-tensors.Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function.Spin-orbit effects on the photophysical properties of Ru(bpy)3(2+).Excitation variance matching with limited configuration interaction expansions in variational Monte Carlo.A deterministic alternative to the full configuration interaction quantum Monte Carlo method.Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation.Modeling of phytochrome absorption spectra.Experiment and theory confirm that UV laser photodissociation spectroscopy can distinguish protomers formed via electrospray.Restoring the size consistency of multireference configuration interactions through class dressings: applications to ground and excited states.Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopy.CNDOL: A fast and reliable method for the calculation of electronic properties of very large systems. Applications to retinal binding pocket in rhodopsin and gas phase porphine.The emergence and evolution of life in a "fatty acid world" based on quantum mechanics.Excited states using semistochastic heat-bath configuration interaction.Spectroscopic Observation of the Triplet Diradical State of a Cyclobutadiene.Comparison of fully internally and strongly contracted multireference configuration interaction procedures.Switching magnetic interactions in the NiFe Prussian Blue Analogue: an ab initio inspection.Excitation energies of a water-bridged twisted retinal structure in the bacteriorhodopsin proton pump: a theoretical investigation.Adaptive multiconfigurational wave functions.Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy.Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited.First-principles calculations of magnetic circular dichroism spectra.Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters.A convenient decontraction procedure of internally contracted state-specific multireference algorithms.Phenomenon of quantum entanglement in a system composed of two minimal protocells.
P2860
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P2860
A spectroscopy oriented configuration interaction procedure
description
im November 2003 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в листопаді 2003
@uk
name
A spectroscopy oriented configuration interaction procedure
@en
A spectroscopy oriented configuration interaction procedure
@nl
type
label
A spectroscopy oriented configuration interaction procedure
@en
A spectroscopy oriented configuration interaction procedure
@nl
prefLabel
A spectroscopy oriented configuration interaction procedure
@en
A spectroscopy oriented configuration interaction procedure
@nl
P2860
P356
P1476
A spectroscopy oriented configuration interaction procedure
@en
P2860
P304
P356
10.1063/1.1615956
P407
P50
P577
2003-11-08T00:00:00Z