Search Results - "Caprasecca, Stefano"

Coupling to Charge Transfer States is the Key to Modulate the Optical Bands for Efficient Light Harvesting in Purple Bacteria by Cupellini, Lorenzo, Caprasecca, Stefano, Guido, Ciro A, Müh, Frank, Renger, Thomas, Mennucci, Benedetta

“…The photosynthetic apparatus of purple bacteria uses exciton delocalization and static disorder to modulate the position and broadening of its absorption…”
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Geometry Optimization in Polarizable QM/MM Models: The Induced Dipole Formulation by Caprasecca, Stefano, Jurinovich, Sandro, Viani, Lucas, Curutchet, Carles, Mennucci, Benedetta

“…We present the mathematical derivation and the computational implementation of the analytical geometry derivatives for a polarizable QM/MM model (QM/MMPol). In…”
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Shaping excitons in light-harvesting proteins through nanoplasmonics by Caprasecca, Stefano, Corni, Stefano, Mennucci, Benedetta

“…Nanoplasmonics has been used to enhance molecular spectroscopic signals, with exquisite spatial resolution down to the sub-molecular scale. By means of a…”
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Theoretical Investigation of the Mechanism and Dynamics of Intramolecular Coherent Resonance Energy Transfer in Soft Molecules: A Case Study of Dithia-anthracenophane by Yang, Lei, Caprasecca, Stefano, Mennucci, Benedetta, Jang, Seogjoo

“…A computational study is conducted on dithia-anthracenophane (DTA), for which there is experimental evidence for coherent resonance energy transfer dynamics,…”
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Twin-to-Twin Transfusion Syndrome: Diagnostic Imaging and Its Role in Staving Off Malpractice Charges and Litigation by Zaami, Simona, Masselli, Gabriele, Brunelli, Roberto, Taschini, Giulia, Caprasecca, Stefano, Marinelli, Enrico

“…The study aims to expound upon the imaging-based diagnostic methodologies aimed at identifying twin-to-twin transfusion syndrome (TTTS), a serious, somewhat…”
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Excitation Energy Transfer in Donor-Bridge-Acceptor Systems: A Combined Quantum-Mechanical/Classical Analysis of the Role of the Bridge and the Solvent by Caprasecca, Stefano, Mennucci, Benedetta

“…The technical application of excitation energy transfer requires a fine control of the geometry of the system. This can be achieved by introducing a chemical…”
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Hybrid QM/MM Molecular Dynamics with AMOEBA Polarizable Embedding by Loco, Daniele, Lagardère, Louis, Caprasecca, Stefano, Lipparini, Filippo, Mennucci, Benedetta, Piquemal, Jean-Philip

“…We present the implementation of a Born–Oppenheimer (BO) hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) strategy using density…”
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On the description of the environment polarization response to electronic transitions by Guido, Ciro A., Caprasecca, Stefano

“…This paper addresses the issue of accurately describing the structures and properties of electronically excited systems embedded in an environment, through…”
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A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations by Loco, Daniele, Polack, Étienne, Caprasecca, Stefano, Lagardère, Louis, Lipparini, Filippo, Piquemal, Jean-Philip, Mennucci, Benedetta

“…A fully polarizable implementation of the hybrid quantum mechanics/molecular mechanics approach is presented, where the classical environment is described…”
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Shaping excitons in light-harvesting proteins through nanoplasmonicsElectronic supplementary information (ESI) available: Discussion of the metal extrinsic effect and of the inclusion of disorder; computed exciton energies, PRs and characters with and without MNPs; dissection of metal intrinsic effect on site energies, couplings, exciton localization, absorption spectra. See DOI: 10.1039/c8sc01162a by Caprasecca, Stefano, Corni, Stefano, Mennucci, Benedetta

“…Nanoplasmonics has been used to enhance molecular spectroscopic signals, with exquisite spatial resolution down to the sub-molecular scale. By means of a…”
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Shaping excitons in light-harvesting proteins through nanoplasmonics† †Electronic supplementary information (ESI) available: Discussion of the metal extrinsic effect and of the inclusion of disorder; computed exciton energies, PRs and characters with and without MNPs; dissection of metal intrinsic effect on site energies, couplings, exciton localization, absorption spectra. See DOI: 10.1039/c8sc01162a by Caprasecca, Stefano, Corni, Stefano, Mennucci, Benedetta

“…Through multiscale simulations, it is shown that nanoplasmonic tips can selectively localize the excitation in LH2 light-harvesting complex, narrowing down to…”
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Control of Coherences and Optical Responses of Pigment–Protein Complexes by Plasmonic Nanoantennae by Caprasecca, Stefano, Guido, Ciro A, Mennucci, Benedetta

“…The key for light-harvesting in pigment–protein complexes are molecular excitons, delocalized excited states comprising a superposition of excitations at…”
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Achieving Linear Scaling in Computational Cost for a Fully Polarizable MM/Continuum Embedding by Caprasecca, Stefano, Jurinovich, Sandro, Lagardère, Louis, Stamm, Benjamin, Lipparini, Filippo

“…In this paper, we present a new, efficient implementation of a fully polarizable QM/MM/continuum model based on an induced-dipoles polarizable force field and…”
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An Ab Initio Description of the Excitonic Properties of LH2 and Their Temperature Dependence by Cupellini, Lorenzo, Jurinovich, Sandro, Campetella, Marco, Caprasecca, Stefano, Guido, Ciro A, Kelly, Sharon M, Gardiner, Alastair T, Cogdell, Richard, Mennucci, Benedetta

“…The spectroscopic properties of light-harvesting (LH) antennae in photosyntehtic organisms represent a fingerprint that is unique for each specific…”
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Detection of Stop Sign Violations From Dashcam Data by Bravi, Luca, Kubin, Luca, Caprasecca, Stefano, de Andrade, Douglas Coimbra, Simoncini, Matteo, Taccari, Leonardo, Sambo, Francesco

“…In this article we present a novel machine learning pipeline for automatic detection of stop sign violations from dashcam videos, Inertial Measurement Units…”
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Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field by Donati, Greta, Wildman, Andrew, Caprasecca, Stefano, Lingerfelt, David B., Lipparini, Filippo, Mennucci, Benedetta, Li, Xiaosong

“…Real-time time-dependent density functional theory (RT-TDDFT) is a powerful tool for obtaining spectroscopic observables and understanding complex,…”
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Photoprotection and triplet energy transfer in higher plants: the role of electronic and nuclear fluctuations by Cupellini, Lorenzo, Jurinovich, Sandro, Prandi, Ingrid G, Caprasecca, Stefano, Mennucci, Benedetta

“…Photosynthetic organisms employ several photoprotection strategies to avoid damage due to the excess energy in high light conditions. Among these, quenching of…”
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Toward a Unified Modeling of Environment and Bridge-Mediated Contributions to Electronic Energy Transfer: A Fully Polarizable QM/MM/PCM Approach by Caprasecca, Stefano, Curutchet, Carles, Mennucci, Benedetta

“…Recent studies have unveiled the similar nature of solvent (screening) effects and bridge-mediated contributions to electronic energy transfer, both related to…”
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A polarizable QM/MM description of environment effects on NMR shieldings: from solvated molecules to pigment–protein complexes by Caprasecca, Stefano, Cupellini, Lorenzo, Jurinovich, Sandro, Loco, Daniele, Lipparini, Filippo, Mennucci, Benedetta

“…We present an investigation on the role of polarization effects within hybrid QM/MM approaches in determining the nuclear magnetic shieldings of molecular…”
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Excited-State Gradients in Polarizable QM/MM Models: An Induced Dipole Formulation by Menger, Maximilian F. S. J, Caprasecca, Stefano, Mennucci, Benedetta

“…Charge and structural relaxation of electronically excited states in embedded systems are strongly affected by the environment. It is known that the largest…”
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