Search Results - "Masia, Marco"

Estimating Chloride Polarizability in a Water Solution by Masia, Marco

“…The evaluation of the hydrated chloride anion polarizability is hereby addressed by using density functional theory based calculations in the condensed phase…”
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Boundary based on exchange symmetry theory for multilevel simulations. I. Basic theory by Shiga, Motoyuki, Masia, Marco

“…In this paper, we lay the foundations for a new method that allows multilevel simulations of a diffusive system, i.e., a system where a flux of particles…”
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Structural and dipolar fluctuations in liquid water: A Car–Parrinello molecular dynamics study by Skarmoutsos, Ioannis, Masia, Marco, Guardia, Elvira

“…•The local tetrahedral order and dipolar fluctuations in liquid water were studied.•Car–Parrinello quantum molecular dynamics simulations have been…”
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Boundary based on exchange symmetry theory for multilevel simulations. II. Multiple time scale approach by Shiga, Motoyuki, Masia, Marco

“…The QM/MM BEST method presented in the first article of this series [M. Shiga and M. Masia, J. Chem. Phys. 139, 044120 (2013)] has been applied herein to…”
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Incidence of Disease Flare After BNT162b2 Coronavirus Disease 2019 Vaccination in Patients With Rheumatoid Arthritis in Remission by Bixio, Riccardo, Bertelle, Davide, Masia, Marco, Pistillo, Francesca, Carletto, Antonio, Rossini, Maurizio

“…Table 1 Clinical characteristics of patients with rheumatoid arthritis undergoing vaccination with BNT162b2 COVID-19 vaccine Characteristics Results Age, years…”
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Mesoionic Complexes of Platinum(II) Derived from “Rollover” Cyclometalation: A Delicate Balance between Pt–C(sp3) and Pt–C(sp2) Bond Cleavage as a Result of Different Reaction Conditions by Maidich, Luca, Zuri, Giuseppina, Stoccoro, Sergio, Cinellu, Maria Agostina, Masia, Marco, Zucca, Antonio

“…“Rollover” cyclometalation is a particular case of metal-mediated C–H bond activation, and the resulting complexes constitute an emerging class of…”
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Quasi-boundary based on exchange symmetry theory for multilevel simulations by Shiga, Motoyuki, Masia, Marco

“…In this contribution we propose a novel method (QUEST) which enables the simulation of diffusive systems through quantum mechanical/molecular mechanical…”
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Aggregation-Induced Chemical Reactions: Acid Dissociation in Growing Water Clusters by Forbert, Harald, Masia, Marco, Kaczmarek-Kedziera, Anna, Nair, Nisanth N, Marx, Dominik

“…Understanding chemical reactivity at ultracold conditions, thus enabling molecular syntheses via interstellar and atmospheric processes, is a key issue in…”
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On Ion and Molecular Polarization of Halides in Water by Guàrdia, Elvira, Skarmoutsos, Ioannis, Masia, Marco

“…The high polarizability of halide anions affects, in aqueous solutions, many phenomena ranging from hydrogen bond dynamics to water interfaces’ structure. In…”
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Connecting Structure to Infrared Spectra of Molecular and Autodissociated HCl−Water Aggregates by Masia, Marco, Forbert, Harald, Marx, Dominik

“…The properties of perdeuterated HCl(H2O) n aggregates with n = 1, 2, ..., 6 water molecules are studied by means of ab initio molecular dynamics simulations…”
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Effectiveness and safety of secukinumab in 608 patients with psoriatic arthritis in real life: a 24-month prospective, multicentre study by Ramonda, Roberta, Lorenzin, Mariagrazia, Carriero, Antonio, Chimenti, Maria Sole, Scarpa, Raffaele, Marchesoni, Antonio, Lubrano, Ennio, Salvarani, Carlo, Cauli, Alberto, Semeraro, Angelo, Santo, Leonardo, Ortolan, Augusta, Doria, Andrea, Fracassi, Elena, Virelli, Giulia, Masia, Marco, Fanizzi, Rosalinda, Visalli, Elisa, Amato, Giorgio, Carletto, Antonio, Foti, Rosario, Scarpa, Raffaele, Marchesoni, Antonio, Salvarani, Carlo, d’Angelo, Salvatore, Cauli, Alberto, Lubrano, Ennio, Ramonda, Roberta, Carriero, Antonio, Chimenti, Maria Sole, Semeraro, Angelo, Santo, Leonardo, Lorenzin, Mariagrazia, Ortolan, Augusta, Doria, Andrea, Fracassi, Elena, Virelli, Giulia, Masia, Marco, Fanizzi, Rosalinda, Visalli, Elisa, Amato, Giorgio, Carletto, Antonio, Foti, Rosario, Costa, Luisa, Francesca, Desiati, Fonti, Giulia Lavinia, Girolimetto, Nicolò, Perrotta, Fabio Massimo, Praino, Emanuela

“…ObjectivesTo evaluate in a multicentric Italian cohort of patients with psoriatic arthritis (PsA) on secukinumab followed for 24 months: (1) the long-term…”
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Unraveling the Role of Water in the Stereoselective Step of Aqueous Proline-Catalyzed Aldol Reactions by Ribas-Arino, Jordi, Carvajal, Maria Angels, Chaumont, Alain, Masia, Marco

“…A multiscale computational study was performed with the aim of tracing the source of stereoselectivity and disclosing the role of water in the stereoselective…”
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Ethylene Carbonate−Li+:  A Theoretical Study of Structural and Vibrational Properties in Gas and Liquid Phases by Masia, Marco, Probst, Michael, Rey, Rossend

“…Structural and dynamical properties of the electrolyte system ethylene carbonate−Li+ are studied. A high-level ab initio study of the geometry and vibrational…”
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Estimation of Partial Charges in Small Zeolite Imidazolate Frameworks from Density Functional Theory Calculations by Rana, Malay Kumar, Pazzona, Federico Giovanni, Suffritti, Giuseppe Baldovino, Demontis, Pierfranco, Masia, Marco

“…Zeolitic Imidazolate Frameworks (ZIFs) are the new frontier in the field of metal–organic materials. They incorporate the confining properties of the more…”
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Characterization of the Methane–Graphene Hydrophobic Interaction in Aqueous Solution from Ab Initio Simulations by Calero, C, Martí, J, Guàrdia, E, Masia, Marco

“…In this article, the interaction between a methane molecule and a graphene plane in liquid water has been characterized employing DFT-based free energy…”
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Dynamical Properties of Confined Water Nanoclusters: Simulation Study of Hydrated Zeolite NaA: Structural and Vibrational Properties by Demontis, Pierfranco, Gulín-González, Jorge, Jobic, Hervé, Masia, Marco, Sale, Roberto, Suffritti, Giuseppe B

“…Water nanoclusters confined to zeolitic cavities have been extensively investigated by various experimental techniques. We report a series of molecular…”
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Four ways to fight science-funding cuts across Europe by Cahill, Brian, Masia, Marco

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Reaction Rate Theory Approach to Thermodynamic State Dependence of Hydration Shell Exchange for Li+(Aq) by Masia, Marco, Rey, Rossend

“…Hydration shell exchange of Li+(aq) is analyzed from the standpoint of reaction rate theory for a wide set of thermodynamic conditions, with an emphasis on the…”
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Effect of temperature in a closed unstirred Belousov–Zhabotinsky system by Masia, Marco, Marchettini, Nadia, Zambrano, Vincenzo, Rustici, Mauro

“…Complex periodic and aperiodic behaviours are reported in an unstirred Belousov–Zhabotinsky oscillatory reaction performed at temperatures varying between 0°C…”
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Influence of Site-Dependent Pigment–Protein Interactions on Excitation Energy Transfer in Photosynthetic Light Harvesting by Rivera, Eva, Montemayor, Daniel, Masia, Marco, Coker, David F

“…A site-dependent spectral density system–bath model of the Fenna–Matthews–Olsen (FMO) pigment–protein complex is developed using results from ground-state…”
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