5 results on '"Pipolo S."'
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2. Hybrid theoretical models for molecular nanoplasmonics
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Silvio Pipolo, M. Marsili, Emanuele Coccia, Ciro A. Guido, Stefano Corni, Jacopo Fregoni, Coccia E., Fregoni J., Guido C. A., Marsili M., Pipolo S., Corni S., Coccia, E., Fregoni, J., Guido, C. A., Marsili, M., Pipolo, S., and Corni, S.
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010304 chemical physics ,Complex system ,Theoretical models ,Physics::Optics ,General Physics and Astronomy ,Nanotechnology ,010402 general chemistry ,01 natural sciences ,0104 chemical sciences ,0103 physical sciences ,molecular nanoplasmonics, hybrid modeling ,Physical and Theoretical Chemistry ,Representation (mathematics) ,Plasmonic nanostructures ,plasmons ,Plasmon - Abstract
The multidisciplinary nature of the research in molecular nanoplasmonics, i.e., the use of plasmonic nanostructures to enhance, control, or suppress properties of molecules interacting with light, led to contributions from different theory communities over the years, with the aim of understanding, interpreting, and predicting the physical and chemical phenomena occurring at molecular- and nano-scale in the presence of light. Multiscale hybrid techniques, using a different level of description for the molecule and the plasmonic nanosystems, permit a reliable representation of the atomistic details and of collective features, such as plasmons, in such complex systems. Here, we focus on a selected set of topics of current interest in molecular plasmonics (control of electronic excitations in light-harvesting systems, polaritonic chemistry, hot-carrier generation, and plasmon-enhanced catalysis). We discuss how their description may benefit from a hybrid modeling approach and what are the main challenges for the application of such models. In doing so, we also provide an introduction to such models and to the selected topics, as well as general discussions on their theoretical descriptions.
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- 2020
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3. The ROMAtrix converter: Concept and operation
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Pericle Zanchetta, Sabino Pipolo, Luca Solero, Alessandro Lidozzi, Fabio Crescimbini, Stefano Bifaretti, S. Pipolo, S. Bifaretti, A. Lidozzi, L. Solero, F. Crescimbini and P. Zanchetta, Pipolo, S., Bifaretti, S., Lidozzi, A., Solero, L., Crescimbini, F., and Zanchetta, P.
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Voltage rating ,Grid voltage ,business.industry ,Computer science ,Electrical engineering ,Energy Engineering and Power Technology ,Modular architecture ,Network topology ,AC/AC converter ,law.invention ,Solid-state transformers ,law ,Power electronics ,Medium-voltage Electrical networks ,Electrical and Electronic Engineering ,Power semiconductor device ,Settore ING-IND/32 - Convertitori, Macchine e Azionamenti Elettrici ,Transformer ,business ,Voltage - Abstract
At the current state, the development of Medium Voltage Solid-State Transformers is mainly limited by the maximum voltage rating supported by the available power devices as well as by the existing circuit topologies. This paper introduces, for the first time, a new conversion structure for three-phase isolated AC/AC converter namely "ROMAtrix converter". The proposed modular architecture permits to halve the power devices voltage ratings for a given grid voltage, so enabling connections to a wider range of MV networks. In this paper, the concept of the ROMAtrix converter, including the detailed description on allowed switching configurations and the dedicated modulation strategy, have been presented. Simulation results, achieved in PLECS environment, are show and discussed in order to highlight the features of the structure.
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- 2017
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4. Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
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René Jestädt, Alain Delgado, Christian Schäfer, Andrea Castro, Guillaume Le Breton, M. Lüders, Gabriel Gil, Hannes Hübener, Florian Buchholz, Adrián Gomez, Nicolas Tancogne-Dejean, Alfredo A. Correa, Sebastian T. Ohlmann, Micael J. T. Oliveira, Miguel A. L. Marques, Joaquim Jornet-Somoza, Carlos H. Borca, Markus Rampp, Angel Rubio, David A. Strubbe, Alicia Rae Welden, Iris Theophilou, F. G. Eich, Ask Hjorth Larsen, Carlo Andrea Rozzi, Umberto De Giovannini, Shunsuke A. Sato, Nicole Helbig, Johannes Flick, Heiko Appel, Irina V. Lebedeva, Silvio Pipolo, Stefano Corni, Xavier Andrade, European Commission, European Research Council, Simons Foundation, Department of Energy (US), German Research Foundation, University of California, Tancogne-Dejean N., Oliveira M.J.T., Andrade X., Appel H., Borca C.H., Le Breton G., Buchholz F., Castro A., Corni S., Correa A.A., De Giovannini U., Delgado A., Eich F.G., Flick J., Gil G., Gomez A., Helbig N., Hubener H., Jestadt R., Jornet-Somoza J., Larsen A.H., Lebedeva I.V., Luders M., Marques M.A.L., Ohlmann S.T., Pipolo S., Rampp M., Rozzi C.A., Strubbe D.A., Sato S.A., Schafer C., Theophilou I., Welden A., and Rubio A.
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spectroscopy ,Photon ,electronic-structure calculations ,Computer science ,spectra ,Quantum dynamics ,molecular-dynamics ,Complex system ,General Physics and Astronomy ,FOS: Physical sciences ,010402 general chemistry ,spin ,01 natural sciences ,Settore FIS/03 - Fisica Della Materia ,Engineering ,TDDFT ,real-space ,0103 physical sciences ,octopus ,generalized gradient approximation ,Physical and Theoretical Chemistry ,density-functional theory ,Massively parallel ,Quantum ,Chemical Physics ,real time ,010304 chemical physics ,Computational Physics (physics.comp-ph) ,scientific software ,0104 chemical sciences ,total-energy calculations ,physics.comp-ph ,Physical Sciences ,Chemical Sciences ,polarizable continuum model ,State of matter ,Systems engineering ,Light driven ,Density functional theory ,Physics - Computational Physics - Abstract
Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward engineering materials with tailored properties is to find ways to design or selectively manipulate materials, especially at the quantum level. To this end, having a state-of-the-art ab initio computer simulation tool that enables a reliable and accurate simulation of light-induced changes in the physical and chemical properties of complex systems is of utmost importance. The first principles real-space-based Octopus project was born with that idea in mind, i.e., to provide a unique framework that allows us to describe non-equilibrium phenomena in molecular complexes, low dimensional materials, and extended systems by accounting for electronic, ionic, and photon quantum mechanical effects within a generalized time-dependent density functional theory. This article aims to present the new features that have been implemented over the last few years, including technical developments related to performance and massive parallelism. We also describe the major theoretical developments to address ultrafast light-driven processes, such as the new theoretical framework of quantum electrodynamics density-functional formalism for the description of novel light–matter hybrid states. Those advances, and others being released soon as part of the Octopus package, will allow the scientific community to simulate and characterize spatial and time-resolved spectroscopies, ultrafast phenomena in molecules and materials, and new emergent states of matter (quantum electrodynamical-materials)., This work was supported by the European Research Council (Grant No. ERC-2015-AdG694097), the Cluster of Excellence “Advanced Imaging of Matter” (AIM), Grupos Consolidados (IT1249-19), and SFB925. The Flatiron Institute is a division of the Simons Foundation. X.A., A.W., and A.C. acknowledge that part of this work was performed under the auspices of the U.S. Department of Energy at Lawrence Livermore National Laboratory under Contract No. DE-AC52-07A27344. J.J.-S. gratefully acknowledges the funding from the European Union Horizon 2020 Research and Innovation Program under the Marie Sklodowska-Curie Grant Agreement No. 795246-StrongLights. J.F. acknowledges financial support from the Deutsche Forschungsgemeinschaft (DFG Forschungsstipendium FL 997/1-1). D.A.S. acknowledges University of California, Merced start-up funding.
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- 2020
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5. Promoting transparency and reproducibility in enhanced molecular simulations
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B. Pavel, L. Vittorio, C. Michele, F. Marta, W. Andrew, G. Federico, V. Michele, Š. Jiří, Davide Provasi, M. Layla, K. Evgeny, S. Matteo, V. Omar, Riccardo Capelli, M. Carla, David W.H. Swenson, Kim E. Jelfs, G. Piero, D. Davide, M. Angelos, P. Jim, Gareth A. Tribello, M. Fabrizio, C. Francesco, P. Michele, E. Bernd, Cristina Paissoni, M. Matteo, F. Haohao, L. Kresten, P. Pablo, T. Pratyush, L. Alessandro, Marco De La Pierre, B. Mattia, J. Alexander, M. Tetsuya, B. Sandro, Andrew L. Ferguson, Gabriella T. Heller, Francesco Luigi Gervasio, B. Davide, R. Paolo, D. Viktor, Massimiliano Bonomi, I. Michele, Peter G. Bolhuis, P. GiovanniMaria, Carlo Camilloni, C. Andrea, P. Elena, S. Vojtěch, James S. Fraser, L. Thomas, C. Haochuan, C. Paolo, N. Marco, B. Alessandro, P. Fabio, B. Giovanni, I. Marcella, G. Alejandro, C. Wei, Glen M. Hocky, G. Toni, P. Adriana, Gabriele C. Sosso, Q. David, P. Silvio, Gregory A. Voth, M. Ralf, R. Stefano, D. Sandip, R. Jakub, The Royal Society, Département de Biologie structurale et Chimie - Department of Structural Biology and Chemistry, Institut Pasteur [Paris] (IP), Bioinformatique structurale - Structural Bioinformatics, Institut Pasteur [Paris] (IP)-Centre National de la Recherche Scientifique (CNRS), Scuola Internazionale Superiore di Studi Avanzati / International School for Advanced Studies (SISSA / ISAS), Università degli Studi di Milano = University of Milan (UNIMI), Queen's University [Belfast] (QUB), Centre de Biochimie Structurale [Montpellier] (CBS), Institut National de la Santé et de la Recherche Médicale (INSERM)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Institut de minéralogie, de physique des matériaux et de cosmochimie (IMPMC), Muséum national d'Histoire naturelle (MNHN)-Institut de recherche pour le développement [IRD] : UR206-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Unité de Catalyse et Chimie du Solide - UMR 8181 (UCCS), Université d'Artois (UA)-Centrale Lille-Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Centre Blaise Pascal (CBP), École normale supérieure de Lyon (ENS de Lyon), University of Rochester [USA], Bonomi, M., Bussi, G., Camilloni, C., Tribello, G. A., Banas, P., Barducci, A., Bernetti, M., Bolhuis, P. G., Bottaro, S., Branduardi, D., Capelli, R., Carloni, P., Ceriotti, M., Cesari, A., Chen, H., Chen, W., Colizzi, F., De, S., De La Pierre, M., Donadio, D., Drobot, V., Ensing, B., Ferguson, A. L., Filizola, M., Fraser, J. S., Fu, H., Gasparotto, P., Gervasio, F. L., Giberti, F., Gil-Ley, A., Giorgino, T., Heller, G. T., Hocky, G. M., Iannuzzi, M., Invernizzi, M., Jelfs, K. E., Jussupow, A., Kirilin, E., Laio, A., Limongelli, V., Lindorff-Larsen, K., Lohr, T., Marinelli, F., Martin-Samos, L., Masetti, M., Meyer, R., Michaelides, A., Molteni, C., Morishita, T., Nava, M., Paissoni, C., Papaleo, E., Parrinello, M., Pfaendtner, J., Piaggi, P., Piccini, G. M., Pietropaolo, A., Pietrucci, F., Pipolo, S., Provasi, D., Quigley, D., Raiteri, P., Raniolo, S., Rydzewski, J., Salvalaglio, M., Sosso, G. C., Spiwok, V., Sponer, J., Swenson, D. W. H., Tiwary, P., Valsson, O., Vendruscolo, M., Voth, G. A., White, A., Institut Pasteur [Paris], Institut Pasteur [Paris]-Centre National de la Recherche Scientifique (CNRS), Università degli Studi di Milano [Milano] (UNIMI), Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Institut National de la Santé et de la Recherche Médicale (INSERM), Centrale Lille Institut (CLIL)-Université d'Artois (UA)-Centrale Lille-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université de Lille, École normale supérieure - Lyon (ENS Lyon), Simulation of Biomolecular Systems (HIMS, FNWI), Molecular Simulations (HIMS, FNWI), and Massimiliano Bonomi, Giovanni Bussi, Carlo Camilloni, Gareth A. Tribello, Pavel Banáš, Alessandro Barducci, Mattia Bernetti, Peter G. Bolhuis, Sandro Bottaro, Davide Branduardi, Riccardo Capelli, Paolo Carloni, Michele Ceriotti, Andrea Cesari, Haochuan Chen, Wei Chen, Francesco Colizzi, Sandip De, Marco De La Pierre, Davide Donadio, Viktor Drobot, Bernd Ensing, Andrew L. Ferguson, Marta Filizola, James S. Fraser, Haohao Fu, Piero Gasparotto, Francesco Luigi Gervasio, Federico Giberti, Alejandro Gil-Ley, Toni Giorgino, Gabriella T. Heller, Glen M. Hocky, Marcella Iannuzzi, Michele Invernizzi, Kim E. Jelfs, Alexander Jussupow, Evgeny Kirilin, Alessandro Laio, Vittorio Limongelli, Kresten Lindorff-Larsen, Thomas Löhr, Fabrizio Marinelli, Layla Martin-Samos, Matteo Masetti, Ralf Meyer, Angelos Michaelides, Carla Molteni, Tetsuya Morishita, Marco Nava, Cristina Paissoni, Elena Papaleo, Michele Parrinello, Jim Pfaendtner, Pablo Piaggi, GiovanniMaria Piccini, Adriana Pietropaolo, Fabio Pietrucci, Silvio Pipolo, Davide Provasi, David Quigley, Paolo Raiteri, Stefano Raniolo, Jakub Rydzewski, Matteo Salvalaglio, Gabriele Cesare Sosso, Vojtěch Spiwok, Jiří Šponer, David W. H. Swenson, Pratyush Tiwary, Omar Valsson, Michele Vendruscolo, Gregory A. Voth & Andrew White
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Models, Molecular ,DYNAMICS ,enhanced-sampling, free-energy calculations, molecular dynamics simulations, transparency, reproducibility, dissemination ,Biochemistry & Molecular Biology ,Computer science ,Molecular Conformation ,Molecular Dynamics Simulation ,Biochemistry ,Biochemical Research Methods ,Settore FIS/03 - Fisica della Materia ,03 medical and health sciences ,10 Technology ,Humans ,ddc:610 ,reproducibility ,Molecular Biology ,ComputingMilieux_MISCELLANEOUS ,11 Medical and Health Sciences ,030304 developmental biology ,0303 health sciences ,Reproducibility ,Science & Technology ,PLUMED consortium ,Reproducibility of Results ,Cell Biology ,06 Biological Sciences ,simulation ,[SDV.BIBS]Life Sciences [q-bio]/Quantitative Methods [q-bio.QM] ,Transparency (graphic) ,Systems engineering ,Life Sciences & Biomedicine ,Software ,Biotechnology ,Developmental Biology - Abstract
The PLUMED consortium unifies developers and contributors to PLUMED, an open-source library for enhanced-sampling, free-energy calculations and the analysis of molecular dynamics simulations. Here, we outline our efforts to promote transparency and reproducibility by disseminating protocols for enhanced-sampling molecular simulations.
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- 2019
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