Estrazione Dati - HPC Cineca [PDF]

LA PENNA Giovanni. National research council. FURLAN Sara. Metal ions and structural disorder in biological molecules. 2

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Idea Transcript


TIPO A A A

PI SANNINO Gianmaria SORELLA Sandro PIETROPAOLO Adriana

INSTITUTION ENEA SISSA Universita' di Catania

COLLABORATORI

A A

DOVESI Roberto PIROZZOLI Sergio

Università di Torino Universita di Roma 'La Sapienza'

A A

MACCHI Andrea BIFERALE Luca

CNR, Istituto Nazionale di Ottica, Italy university tor vergata

MASCHIO Lorenzo, FERRABONE Matteo, ORLANDO Roberto, DEMICHELIS Raffaella, LACIVITA Valentina ORLANDI Paolo, BERNARDINI Matteo LISEYKINA Tatyana, TOMASSINI Paolo, LONDRILLO Pasquale, BENEDETTI Carlo, SGATTONI Andrea, TAMBURINI Matteo TOSCHI Federico

A

LAIO Alessandro

SISSA

BAFTIZADEH Fahimeh, BIARNES Xevi

A

SOLDATI Alfredo

Università degli Studi di Udine

A

UGLIENGO Piero

University Torino

A

ZEN Andrea

A A

VARGIU Attilio DI FELICE Rosa

University of Roma "La Sapienza" Istituto Officina dei Materiali (IOM) del Consiglio Nazionale delle Ricerche (CNR), Unita' Operativa SLACS CNR

A

TORDELLA Daniela

Politecnico di Torino

B B B B B B B B

BERNASCONI Marco MOGLIE Franco TOTTI Federico BAGNO Alessandro ROSINI Marcello ESPOSTI ONGARO Tomaso RONTANI Massimo SIRONI Maurizio

University of Milano-Bicocca Universita` Politecnica delle Marche Univeristy of Florence Universita' di Padova Universita di Modena e Reggio Emilia Istituto Nazionale di Geofisica e Vulcanologia CNR-Istituto di Nanoscienze Universita' di Milano

BARBORINI Matteo, GUIDONI Leonardo, VARSANO Daniele, AVALLE Michele, SORELLA Sandro, AZADI Sam Ab initio molecular dynamics of liquid water by quantum Monte Carlo. Addressing resistance mechanisms in Gram-negative bacteria: molecular modeling of influx and RUGGERONE Paolo, COLLU Francesca efflux of antibiotics BELLUCCI Luca, BRANCOLINI Giorgia, CORNI Stefano Simulating protein unfolding under pulling force IOVIENO Michele, ABBA' Antonella, SCARSOGLIO Stefania, DE SANTI Francesca, DUCASSE Lauris Turbulent mixing and diffusion MANDELLI Davide, SOSSO Gabriele Cesare, CARAVATI Sebastiano First principles study of metal/semiconductor junctions in phase change memory cells MARIANI PRIMIANI Valter, PASTORE Anna Pia FDTD simulations of electromagnetic reverberation chambers Atomistic structure of [Mn6] single molecule magnets on Au(111) RAVELLI Davide, SAIELLI Giacomo, DONDI Daniele Electronic Spectra of Polyoxometalates MAGRI Rita, GUPTA Sanjeev First-principles design of nanowire nanosensors Topographically-controlled pyroclastic flows at Campi Flegrei volcano - Italy SECCHI Andrea, TOROZ Dimitrios Few-Fermion Systems: Atom Traps and Carbon Nanostructures RENDINE Stefano, PIERACCINI Stefano In silico design of drug-like molecules modulating protein-protein interactions

B

CALIFANO Francesco

University of Pisa

VALENTINI Francesco, FAGANELLO Matteo

3D spontaneous magnetic reconnection driven by a sheared flow in a magnetized plasma

B

BENASSI Enrico

Centro S3, CNR Istituto di Nanoscienze

BRANCOLINI Giorgia, CORNI Stefano, PIPOLO Silvio

B B B

ROSCIONI Otello Maria NICODEMI Mario FRAGALà Ignazio

Universita' di Bologna Universita' di Napoli "Federico II" University of Catania

B

D'ORAZIO Antonella

Politecnico di Bari

B

BORGANI Stefano

University of Trieste

SCIALDONE Antonio, BARBIERI Mariano MOTTA Alessandro GRANDE Marco, MARANI Roberto, MARROCCO Valeria, MOREA Giuseppe DOLAG Klaus, RASIA Elena, SARO Alexandro, TORMEN Giuseppe, DE LUCIA Gabriella, FABJAN Dunja, MURANTE Giuseppe, TORNATORE Luca

Structural and Optical Properties of Azo-derivatives Self assembled monolayers on gold surfaces Surface-induced ordering effect of the isotropic phase of a liquid-crystal investigated by molecular dynamic simulations. Models of Statistical Mechanics for X Chromosome silencing Catalytic Properties of Functionalized Surface and Molecular Systems

B

LA ROSA Carmelo

University of Catania

PANNUZZO Martina

B

DEGOLI Elena

Universita' di Modena e Reggio Emilia, Facolta' di Ingegneria II

OSSICINI Stefano, PULCI Olivia, SPALLANZANI Nicola

B

TRANI Fabio

Scuola Normale Superiore di Pisa

CARNIMEO Ivan, PEDONE Alfonso, BICZYSKO Malgorzata

B B

CALZOLARI Arrigo FABRIS Stefano

CNR-IOM Istituto Officina dei Materiali CNR-IOM DEMOCRITOS

RUINI Alice, CATELLANI Alessandra PICCININ Simone, MA Changru

B

PERESSI Maria

Universita' di Trieste

BALDERESCHI Alfonso, DUAN Xiangmei, RIZZI Michele

B B

AMORE BONAPASTA Aldo GUERRA Roberto

Consiglio Nazionale delle Ricerche - CNR Universita' di Modena e Reggio Emilia

B

PINI Giorgio

Universita' degli Studi di Padova

---- form non iniziato o non chiuso ---OSSICINI Stefano JANNA Carlo, MARTINEZ Angeles, BERGAMASCHI Luca, FERRONATO Massimiliano

B B

ROZZI Carlo Andrea LA PENNA Giovanni

CNR National research council

B

GUIDONI Leonardo

University of L'Aquila

CASULA Michele, AZADI Sam

TITOLO Evaluating the effects produced by tides on mthc Magnetism and high temperature superconductivity in pnictides Environment effects on the efficiency of open-closure enzyme mediated mechanisms

BUDGET 400000 600000 200000

Quantum Mechanical ab initio Simulation of Carbon and Inorganic nanotubes Analysis of WAll Roughness influence on boundary layers Dynamics

600000 600000

TOWARDS FULL-SCALE SIMULATIONS OF LASER-PLASMA EXPERIMENTS Particle dispersion from point sources in turbulent flows

300000 800000 200000

MARCHIOLI Cristian

Simulation of polypeptide aggregation in explicit solvent by bias-exchange metadynamics Mixing in non-Homogeneous Shear Flows: Highly-Parallel Direct Numerical Simulations with Diffuse Interface Model

CHIATTI Fabio, DELLE PIANE Massimo, RIMOLA Albert, MUSSO Federico, CORNO Marta, CIVALLERI Bartolomeo

Large Scale B3LYP-D simulation of silica-based carriers for drug delivery

553000

SPALLANZANI Nicola, AMATO Michele, PREZZI Deborah FURLAN Sara MATTIOLI Giuseppe, BOVI Daniele, MONTAGNA Maria, VARSANO Daniele, DI PAOLO Gaia, COCCIA Emanuele

400000

600000 733000 455000 300000 120000 75000 100000 100000 133500 60000 76800 75000 100000 70000 80000 100000 64000

Plasmonic Nanostructures for Enhanced Light Absorption

75000

Cosmological Simulations of a Large Sample of Massive Galaxy Clusters MD simulations of the early steps of Islet Amyloid Polypeptide (IAPP) aggregation: molecular pathways to Type 2 Diabetes pathogenesis. PbS/PbSe nanOcrystaL-C60 heterojunction Assemblies foR photovoltaic applications: a first principlEs study Functionalized Silicon Nanoparticles for Biosensing Applications: a Theoretical Multilevel Approach

95000

core-Shell vs longitudinal heterostructures: QUantum confinEment Effects in ZnS/ZnO nanowirEs Catalysis for water oxidation CO2 activation and hydrogenation on Ni-based catalysts: an atomic-scale investigation by abinitio calculations Magnetic behaviour of metallo organic (phthalocyanine) molecules coupled to inorganic semiconductors Interacting Nanocrystals in Si/SiO2 Systems: From Quantum Dots to Quantum Networks

71700 150000 100000 110000 130000 80000 100000 115000

Parallel preconditioners for large scale engineering applications Time-dependent investigation of optical and charge-transfer properties of a supra-molecular photovoltaic universal joint Metal ions and structural disorder in biological molecules

100000 25000

Water Splitting Mechanism on a Cobalt-Based Catalyst

100000

60000

B B B B B

FORNI Alessandra CECCARELLI Matteo PACCHIONI Gianfranco BUSSI Giovanni STENER Mauro

CNR University of Cagliari University of Milano Bicocca Scuola Internazionale Superiore di Studi Avanzati - SISSA Universita' di Trieste

B

SALVETTI Maria Vittoria

Università di Pisa

B

SELMI Luca

Università degli Studi di Udine

B

FORTUNELLI Alessandro

Consiglio Nazionale delle Ricerche (CNR)

B

GIANNOZZI Paolo

Universita' di Udine

B

PIZZIRUSSO ANTONIO

UNIVERSITA' DI BOLOGNA

B B B B

CORNI Stefano MANCINI Ferdinando FIERRO Annalisa CATELLANI Alessandra

CNR Institute of Nanoscience Università di Salerno CNR CNR-IMEM

B B B B B

GAUTIERI Alfonso VELTRI Pierluigi HOGAN Conor IENCO Andrea MIGLIORE Michele

Politecnico di Milano Università della Calabria CNR-INFM-SMC and ETSF Istituto di Chimica Composti OrganoMetallici ICCOM-CNR CNR

B B B

CARDINI Gianni BOFFETTA Guido FERRARI Anna Maria

Firenze University of Torino torino

B B B

ROSSI Paola CONTI Claudio LANZA Giuseppe

INAF Osservatorio Astronomico di Torino ISC-CNR Universita' di Catania

B B B

STRINATI CALVANESE Giancarlo FRIGIO Sandro CANTELE Giovanni

University of Camerino Università di Camerino CNR-SPIN and University of Napoli "Federico II"

B

RUINI Alice

University of Modena and Reggio Emilia

BORRIELLO Ivo, D'AMICO Nunzio Roberto COCCHI Caterina, CALZOLARI Arrigo, MARTIN-SAMOS Layla, MARION JORGE Leonardo Matheus

B

PALUMMO Maurizia

Universita' di Roma Tor Vergata

OSSICINI Stefano, GUERRA Roberto, AMATO Michele

B

SCORCIAPINO Mariano Andrea

Università di Cagliari

MARSELLA Luca, VARGIU Attilio, RUGGERONE Paolo

---- form non iniziato o non chiuso ---COLIZZI Francesco DECLEVA Piero, FRONZONI Giovanna BILANCERI Marco, CAMARRI Simone, GROZESCU Annabella, BEUX François ESSENI David, DRIUSSI Francesco, PALESTRI Pierpaolo, VIANELLO Elisa, GAMBI Alberto, PAUSSA Alan THOMAS Iorwerth Owain, SEMENTA Luca, NEGREIROS Fabio SUN Tao, DE GIRONCOLI Stefano, KUCUKBENLI Emine, GHADERI Nahid, NGUYEN Ngoc Linh, LEVITA Giacomo, SABATINI Riccardo, PERESSI Maria ---- form non iniziato o non chiuso ---BRANCOLINI Giorgia, SIWKO Magdalena, PIPOLO Silvio, TOROZ Dimitrios PLEKHANOV Evgeny PICA CIAMARRA Massimo, ABETE Tiziana CALZOLARI Arrigo

VALENTINI Francesco, PERRONE Denise MARINI Andrea, PALUMMO Maurizia, FERRARO Elena MEALLI Carlo, MANCA Gabriele HINES Michael, MCTAVISH Thomas GIBERTI Federico, MUNIZ MIRANDA Francesco, PAGLIAI Marco ---- form non iniziato o non chiuso ------- form non iniziato o non chiuso ---TESILEANU Ovidiu, BODO Gianluigi, MASSAGLIA Silvano FOLLI Viola PERALI Andrea, GIROTTI Serena, PIERI Pierbiagio, PALESTINI Fabrizio

Fine tuning of linear and nonlinear optical properties of organic chromophores self-assembled through halogen bonding Structure-Function paradigm in Human Myoglobins via Molecular Dynamics Simulations Doped and nanostructured oxides for catalytic and photocatalytic applications In silico RNA manipulation Transition metal compounds: resonances in photoionization.

75000 120000 40000 100000 130000

Numerical Simulation and Stability Analysis of Bluff-Body wakes.

60000

ASSIEME (Together): Atomistic Simulation for SIlicon nitridE charge trap Memory Engineering

50000

The electronic properties of oxide ultrathin films

Nanocatalysis A molecular dynamics investigation of the ALignment mechanism of BIphenyl in 4-octyl, 4' cyanobiphenyl Modeling protein-surface interactions: quantum mechanical and classical molecular dynamics simulations to study proteins on gold surfaces. Band suppresion in a multi-orbital strongly correlated electron system Heterogeneities and Anomalous Diffusion: from Gels to Glasses Ab Initio diffusion of Dopants in oxides Theoretical Multi-scale studies of Collagen tissues in the context of Osteogenesis Imperfecta disease Solar wind ALpha Particle Heating through Vlasov Eulerian Numerical simulations Ab-initio surface spectroscopy for innovative technologies Computational Studies on Metal Cluster Chemistry Neuronal computations: from cognition to neuropathologies

128000

96000 90000 80000 92200 98500 120000 107500 150000 60000 40000 90000

Ab-initio molecular dynamics of molecular systems under pressure Turbulence under strong stratification PROPERTIES AND PHASE TRASFORMATION OF TIO2 NANOLAYERS

80000 80000 120000

How do the butterflies fly? 3D simulations of X-shape radiogalaxies First principles simulations of Anderson localization of light including nonlinear effects Theoretical mechanicistic study of nucleosidation reactions Novel quantum phases, phase diagram, and fluctuation phenomena of ultracold Fermi gases: A numerical diagrammatic approach. Blow up of hydrodynamic equations in a finite time GRAphene and metal-organic interfaCEs: insights from First principles calcULations

90000 100000 20000

oPtoelectronic beHavior Of TiO2 Nanoparticles upon organic functionalization A New Perspective in Semiconductor Nanoscience: Optoelectronic Properties of SiGe Alloyed Nanocrystals and Nanowires Study of the interaction between antimicrobial peptides and lipid bilayers. The effect of surface charge on peptides binding and aggregation.

120000 50000 100000 65000 136100 100000

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