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What is solvatochromism?Photosynthetic light-harvesting is tuned by the heterogeneous polarizable environment of the protein.Environmental effects on the spectroscopic properties of gallic acid: a combined classical and quantum mechanical study.How to model solvation of peptides? Insights from a quantum-mechanical and molecular dynamics study of N-methylacetamide. 1. Geometries, infrared, and ultraviolet spectra in water.How to model solvation of peptides? Insights from a quantum mechanical and molecular dynamics study of N-methylacetamide. 2. 15N and 17O nuclear shielding in water and in acetone.How to model solvent effects on molecular properties using quantum chemistry? Insights from polarizable discrete or continuum solvation models.Solvation dynamics in acetonitrile: a study incorporating solute electronic response and nuclear relaxation.Modeling the solvation of peptides. The case of (s)-N-acetylproline amide in liquid water.Fretting about FRET: failure of the ideal dipole approximation.Quantum Chemical Studies of Light Harvesting.Modeling excitation energy transfer in multi-BODIPY architectures.Is energy transfer limiting multiphotochromism? answers from ab initio quantifications.Electrostatic versus Resonance Interactions in Photoreceptor Proteins: The Case of Rhodopsin.Simulation of Electronic Circular Dichroism of Nucleic Acids: From the Structure to the Spectrum.Orientational order of fluorinated mesogens containing the 1,3,2-dioxaborinane ring: a multidisciplinary approach.Orientational order of two fluoro- and isothiocyanate-substituted nematogens by combination of 13C NMR spectroscopy and DFT calculations.Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives.On the Metric of Charge Transfer Molecular Excitations: A Simple Chemical Descriptor.Choosing a Functional for Computing Absorption and Fluorescence Band Shapes with TD-DFT.Benchmarking Time-Dependent Density Functional Theory for Excited State Geometries of Organic Molecules in Gas-Phase and in Solution.Toward Reliable Prediction of the Energy Ladder in Multichromophoric Systems: A Benchmark Study on the FMO Light-Harvesting Complex.Excited-State Geometries of Solvated Molecules: Going Beyond the Linear-Response Polarizable Continuum Model.Spatial and Electronic Correlations in the PE545 Light-Harvesting Complex.Towards an ab initio description of the optical spectra of light-harvesting antennae: application to the CP29 complex of photosystem II.Polarizable molecular dynamics in a polarizable continuum solventFine control of chlorophyll-carotenoid interactions defines the functionality of light-harvesting proteins in plants.How the environment controls absorption and fluorescence spectra of PRODAN: a quantum-mechanical study in homogeneous and heterogeneous media.Using molecular dynamics and quantum mechanics calculations to model fluorescence observablesOn the TD-DFT accuracy in determining single and double bonds in excited-state structures of organic molecules.Theoretical investigation of the mechanism and dynamics of intramolecular coherent resonance energy transfer in soft molecules: a case study of dithia-anthracenophane.Which strategy for molecular probe design? An answer from the integration of spectroscopy and QM modeling.Modeling hole transport in wet and dry DNA.Quantum chemical modeling of the cardiolipin headgroup.Structure versus solvent effects on nonlinear optical properties of push-pull systems: a quantum-mechanical study based on a polarizable continuum model.An investigation of the photophysical properties of minor groove bound and intercalated DAPI through quantum-mechanical and spectroscopic tools.Planar vs. twisted intramolecular charge transfer mechanism in Nile Red: new hints from theory.Reaching Out with Physical Chemistry.Conformational analysis of Gly-Ala-NHMe in D(2)O and DMSO solutions: a two-dimensional infrared spectroscopy study.A TDDFT/MMPol/PCM model for the simulation of exciton-coupled circular dichroism spectra.Thiazole orange (TO) as a light-switch probe: a combined quantum-mechanical and spectroscopic study.
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