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

Daniele Loco, Étienne Polack, Stefano Caprasecca, +4

Journal of Chemical Theory and Computation

EngineeringComputational ChemistryChemistryElectronic ExcitationsSolvent Et +16

Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding

Daniele Loco, Louis Lagardère, Stefano Caprasecca, +3

Journal of Chemical Theory and Computation

Quantum DynamicEngineeringMolecular BiologyComputational ChemistryMd Propagation +14

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

Lorenzo Cupellini, Stefano Caprasecca, Ciro A. Guido, +3

The Journal of Physical Chemistry Letters

EngineeringPhotobiologyEfficient Light HarvestingExcitation Energy TransferElectronic Excited State +19

An <i>Ab Initio</i> Description of the Excitonic Properties of LH2 and Their Temperature Dependence

Lorenzo Cupellini, Sandro Jurinovich, Marco Campetella, +6

The Journal of Physical Chemistry B

Crystal StructureCharge ExcitationsEngineeringPhotobiologyMolecular Biology +24

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

Stefano Caprasecca, Carles Curutchet, Benedetta Mennucci

Journal of Chemical Theory and Computation

Classical Mmpol DescriptionEngineeringContinuum DescriptionEnergy EfficiencyEnergy Conversion +19

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

Stefano Caprasecca, Sandro Jurinovich, Lucas Viani, +2

Journal of Chemical Theory and Computation

Achieving Linear Scaling in Computational Cost for a Fully Polarizable MM/Continuum Embedding

Stefano Caprasecca, Sandro Jurinovich, Louis Lagardère, +2

Journal of Chemical Theory and Computation

EngineeringMaterial SimulationLinear ScalingComputational ChemistryDdcosmo Model +19

Electron attachment to molecules in a cluster environment

I. I. Fabrikant, Stefano Caprasecca, G. A. Gallup, +1

The Journal of Chemical Physics

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

Mariangela Di Donato, Alessandro Iagatti, Andrea Lapini, +6

The Journal of Physical Chemistry C

EngineeringExcitation Energy TransferComputational ChemistryChemistryElectronic Excited State +15

On the description of the environment polarization response to electronic transitions

Ciro A. Guido, Stefano Caprasecca

International Journal of Quantum Chemistry

Charge ExcitationsEngineeringLocalized Excited StateExcitation Energy TransferComputational Chemistry +22