List of works - Stefano Caprasecca

A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations

scientific article published on 24 June 2016

A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes

A quantum chemical investigation of the solvatochromism of a phthalocyanine within a lipid bilayer: Comparison between continuum and atomistic models

Achieving linear scaling in computational cost for a fully polarizable MM/continuum embedding.

scientific article published in February 2015

An Ab Initio Description of the Excitonic Properties of LH2 and Their Temperature Dependence

scientific article published on 28 October 2016

Combined Experimental and Theoretical Study of Efficient and Ultrafast Energy Transfer in a Molecular Dyad

Computational Studies of Environmental Effects and Their Interplay With Experiment

Control of Coherences and Optical Responses of Pigment–Protein Complexes by Plasmonic Nanoantennae

article

Coupling to Charge Transfer States is the Key to Modulate the Optical Bands for Efficient Light Harvesting in Purple Bacteria

scientific article published on 19 November 2018

Dissecting the Nature of Exciton Interactions in Ethyne-Linked Tetraarylporphyrin Arrays

Efficient Photoinduced Charge Separation in a BODIPY–C60 Dyad

Electron attachment to molecules in a cluster environment

scientific article published on 14 May 2012

Excitation energy transfer in donor-bridge-acceptor systems: a combined quantum-mechanical/classical analysis of the role of the bridge and the solvent

scientific article published on 6 May 2014

Geometry Optimization in Polarizable QM/MM Models: The Induced Dipole Formulation

scientific article published in April 2014

Negative solvatochromism of push–pull biphenyl compounds: a theoretical study

Photoprotection and triplet energy transfer in higher plants: the role of electronic and nuclear fluctuations

scientific article published on 7 April 2016

Plasmon Enhanced Light Harvesting: Multiscale Modeling of the FMO Protein Coupled with Gold Nanoparticles

Quantum mechanical study of the solvent-dependence of electronic energy transfer rates in a Bodipy closely-spaced dyad ⬇️

scientific article published on July 20, 2011

Shaping excitons in light-harvesting proteins through nanoplasmonics

scientific article published on 19 June 2018

Theoretical description of protein field effects on electronic excitations of biological chromophores

scientific article published on 10 November 2016

Theoretical investigation of the mechanism and dynamics of intramolecular coherent resonance energy transfer in soft molecules: a case study of dithia-anthracenophane

scientific article published on 4 November 2010

Toward a Unified Modeling of Environment and Bridge-Mediated Contributions to Electronic Energy Transfer: A Fully Polarizable QM/MM/PCM Approach