Local Structure and Dynamics of Water Absorbed in Poly(ether imide): A Hydrogen Bonding Anatomy, Journal of Physical Chemistry B, 2017.03

De Nicola, A., Correa, A., Milano, G., La Manna, P., Mensitieri, G., Scherillo, G.

Multiple Authorship (Including Foreigners)

Combining cell-based hydrodynamics with hybrid particle-field simulations: efficient and realistic simulation of structuring dynamics, Soft Matter, 2017.01

Sevink, G.J.A., Schmid, F., Kawakatsu, T., Milano, G.

Multiple Authorship (Including Foreigners)

Fast relaxation of coarse-grained models of polymer interphases by hybrid particle-field molecular dynamics: Polystyrene-silica nanocomposites as an example, European Physical Journal: Special Topics, 2016.10

De Nicola, A., Kawakatsu, T., Müller-Plathe, F., Milano, G.a

Multiple Authorship (Including Foreigners)

Self-assembly of carbon nanotubes in polymer melts: Simulation of structural and electrical behaviour by hybrid particle-field molecular dynamics, Nanoscale, 2016.09

Zhao, Y., Byshkin, M., Cong, Y.a, Kawakatsu, T., Guadagno, L., De Nicola, A., Yu, N., Milano, G., Dong, B

Multiple Authorship (Including Foreigners)

MARTINI Coarse-Grained Model of Triton TX-100 in Pure DPPC Monolayer and Bilayer Interfaces, Journal of Physical Chemistry B, 2016.04

Pizzirusso, A., De Nicola, A.Email Author, Milano, G.

Multiple Authorship (Including Foreigners)

Hybrid particle-field molecular dynamics simulation for polyelectrolyte systems, Physical Chemistry Chemical Physics, 2016.04

Zhu, Y.-L., Lu, Z.-Y., Milano, G., Shi, A.-C., Sun, Z.-Y.

Multiple Authorship (Including Foreigners)

Coarse-grained modelling of triglyceride crystallisation: A molecular insight into tripalmitin tristearin binary mixtures by molecular dynamics simulations, Journal of Physics D: Applied Physics, 2015.11

Pizzirusso, A., Brasiello, A., De Nicola, A., Marangoni, A.G., Milano, G.

Multiple Authorship (Including Foreigners)

Self-Assembled Morphologies and Percolation Probability of Mixed Carbon Fillers in the Diblock Copolymer Template: Hybrid Particle-Field Molecular Dynamics Simulation, Journal of Physical Chemistry C, 2015.11

Zhao, Y, Milano, G., Cong, Y., Yu, N., He, Y., Cong, Y., Yuan, Q., Dong, B.

Multiple Authorship (Including Foreigners)

Self-Assembly of Triton X-100 in Water Solutions: A Multiscale Simulation Study Linking Mesoscale to Atomistic Models, J. Chem. Theory Comput., 2015.08

De Nicola, A., Kawakatsu, T., Rosano, C., Celino, M., Rocco, M. Milano, G.

Multiple Authorship (Including Foreigners)

Rational design of nanoparticle/monomer interfaces: A combined computational and experimental study of in situ polymerization of silica based nanocomposites, RSC Advances, 2015.08

De Nicola, A., Avolio, R., Della Monica, F., Gentile, G., Cocca, M., Capacchione, C., Errico, M.E, Milano, G.

Multiple Authorship (Including Foreigners)

A unified bottom up multiscale strategy to model gas sensors based on conductive polymers, Sensors and Actuators, B: Chemical, 2015.01

Byshkin, M.S., Buonocore, F., Di Matteo, A., Milano, G.

Multiple Authorship (Including Foreigners)

Cosolvent, ions, and temperature effects on the structural properties of cecropin A-Magainin 2 hybrid peptide in solutions, Biopolymers, 2015.01

Sarukhanyan, E, Milano, G., Roccatano, D.

Multiple Authorship (Including Foreigners)

Generation of well-relaxed all-atom models of large molecular weight polymer melts: A hybrid particle-continuum approach based on particle-field molecular dynamics simulations, J. Chem. Theory Comput., 2014.12

De Nicola, A., Kawakatsu, T., Milano, G.

Multiple Authorship (Including Foreigners)

Coating mechanisms of single-walled carbon nanotube by linear polyether surfactants: Insights from computer simulations, Journal of Physical Chemistry C, 2014.08

Sarukhanyan, E., Milano, G., Roccatano, D.

Multiple Authorship (Including Foreigners)

Micellar drug nanocarriers and biomembranes: How do they interact?, Physical Chemistry Chemical Physics, 2014.03

De Nicola, A.,Hezaveh, S., Zhao, Y., Kawakatsu, T., Roccatano, D., Milano, G.

Multiple Authorship (Including Foreigners)

Spontaneous insertion of carbon nanotube bundles inside biomembranes: A hybrid particle-field coarse-grained molecular dynamics study, Chemical Physics Letters, 2014.03

Sarukhanyan, E., De Nicola, A., Roccatano, D., Kawakatsu, T., Milano, G.

Multiple Authorship (Including Foreigners)

A recurrent Gly43Asp substitution in coagulation Factor X rigidifies its catalytic pocket and impairs catalytic activity and intracellular trafficking, Thrombosis Research, 2014.03

Menegatti, M., Vangone, A, Palla, R., Milano, G., Cavallo, L., Oliva, R., De Cristofaro, R., Peyvandi, F.

Multiple Authorship (Including Foreigners)

A united event grand canonical Monte Carlo study of partially doped polyaniline, Journal of Chemical Physics, 2013.12

Byshkin, M.S., Correa, A., Buonocore, F., Di Matteo, A., Milano, G.

Multiple Authorship (Including Foreigners)

GALAMOST: GPU-accelerated large-scale molecular simulation toolkit, Journal of Computational Chemistry, 2013.09

Zhu, Y.-L., Liu, H., Li, Z.-W., Qian, H.-J., Milano, G., Lu, Z.-Y

Multiple Authorship (Including Foreigners)

A hybrid particle-field coarse-grained molecular model for pluronics water mixtures, Macromolecular Chemistry and Physics, 2013.09

De Nicola, A., Kawakatsu, T., Milano, G.

Multiple Authorship (Including Foreigners)

Pentacoordinated organoaluminum complexes: A computational insight, Organometallics, 2012.12

Milione, S., Milano, G., Cavallo, L.

Multiple Authorship (Including Foreigners)

Understanding the interaction of block copolymers with DMPC lipid bilayer using coarse-grained molecular dynamics simulations, Journal of Physical Chemistry B, 2012.12

Hezaveh, S., Samanta, S., De Nicola, A., Milano, G., Roccatano, D.

Multiple Authorship (Including Foreigners)

Diffusion of 1,2-dimethoxyethane and 1,2-dimethoxypropane through phosphatidycholine bilayers: A molecular dynamics study, Journal of Physical Chemistry B, 2012.05

Samanta, S., Hezaveh, S., Milano, G., Roccatano, D.

Multiple Authorship (Including Foreigners)

A multiscale approach to triglycerides simulations: From atomistic to coarse-grained models and back, Faraday Discussions, 2012.05

Brasiello, A., Crescitelli, S., Milano, G.

Multiple Authorship (Including Foreigners)

Hybrid particle-field molecular dynamics simulations: Parallelization and benchmarks, Journal of Computational Chemistry, 2012.03

Zhao, Y., De Nicola, A, Kawakatsu, T., Milano, G

Multiple Authorship (Including Foreigners)

Molecular dynamics simulation study of solvent effects on conformation and dynamics of polyethylene oxide and polypropylene oxide chains in water and in common organic solvents, Journal of Chemical Physics, 2012.03

Hezaveh, S., Samanta, S., Milano, G., Roccatano, D.

Multiple Authorship (Including Foreigners)

Validation of a hybrid MD-SCF coarse-grained model for DPPC in non-lamellar phases, Theoretical Chemistry Accounts, 2012.03

De Nicola, A., Zhao, Y., Kawakatsu, T., Roccatano, D., Milano, G.

Multiple Authorship (Including Foreigners)

Structure and dynamics of 1,2-dimethoxyethane and 1,2-dimethoxypropane in aqueous and non-aqueous solutions: A molecular dynamics study, Journal of Chemical Physics, 2011.10

Hezaveh, S., Samanta, S., Milano, G., Roccatano, D.

Multiple Authorship (Including Foreigners)

Development of a coarse-grained model for simulations of tridecanoin liquid-solid phase transitions, Physical Chemistry Chemical Physics, 2011.10

Brasiello, A., Crescitelli, S., Milano, G.

Multiple Authorship (Including Foreigners)

Hybrid particle-field coarse-grained models for biological phospholipids, J. Chem. Theory Comput., 2011.09

De Nicola, A., Zhao, Y., Kawakatsu, T., Roccatano, D., Milano, G.

Multiple Authorship (Including Foreigners)

Gold nanoparticle/polymer interfaces: All atom structures from molecular dynamics simulations, Journal of Physical Chemistry C, 2011.08

Milano, G., Santangelo, G., Ragone, F., Cavallo, L., Di Matteo, A.

Multiple Authorship (Including Foreigners)

Pressure calculation in hybrid particle-field simulations, Journal of Chemical Physics, 2010.12

Milano, G., Kawakatsu, T.

Multiple Authorship (Including Foreigners)

Hydrogen adsorption by δ and ε crystalline phases of syndiotactic polystyrene aerogels, Macromolecules, 2010.10

Figueroa-Gerstenmaier, S., Daniel, C., Milano, G., Vitillo, J.G., Zavorotynska, O., Spoto, G., Guerra, G.

Multiple Authorship (Including Foreigners)

Storage of hydrogen as a guest of a nanoporous polymeric crystalline phase, Physical Chemistry Chemical Physics, 2010.04

Figueroa-Gerstenmaier, S., Daniel, C., Milano, G., Guerra, G., Zavorotynska, O., Vitillo, J.G., Zecchina, A., Spoto, G.

Multiple Authorship (Including Foreigners)

Hybrid particle-field molecular dynamics simulations for dense polymer systems, Journal of Chemical Physics, 2009.06

Milano, G., Kawakatsu, T.

Multiple Authorship (Including Foreigners)

Reactivity of a cationic alkyl amino-functionalized cyclopentadienyl aluminum compound with olefins: NMR observation and computational investigation of the single propene insertion product into an Al-C bond, Organometallics, 2009.04

Pappalardo, D., Pellecchia, C., Milano, G., Mella, M.

Multiple Authorship (Including Foreigners)

A molecular model for H2 interactions in aliphatic and aromatic hydrocarbons, Physical Chemistry Chemical Physics, 2009.04

Susana Figueroa-Gerstenmaier, Simona Giudice, Luigi Cavallo, Giuseppe Milano

Multiple Authorship (Including Foreigners)

Backmapping coarse-grained polymer models under sheared nonequilibrium conditions, Physical Chemistry Chemical Physics, 2009.02

Chen, X., Carbone, P., Santangelo, G., Di Matteo, A., Milano, G., Müller-Plathe, F.

Multiple Authorship (Including Foreigners)

Viscosity and structural alteration of a coarse-grained model of polystyrene under steady shear flow studied by reverse nonequilibrium molecular dynamics, Macromolecules, 2007.10

Chen, X., Carbone, P., Cavalcanti, W.L., Milano, G., Müller-Plathe, F.

Multiple Authorship (Including Foreigners)

Coarse-grained and reverse-mapped united-atom simulations of long-chain atactic polystyrene melts: Structure, thermodynamic properties, chain conformation, and entanglements, Macromolecules, 2007.05

Spyriouni, T., Tzoumanekas, C., Theodorou, D., Müller-Plathe, F., Milano, G.

Multiple Authorship (Including Foreigners)

From mesoscale back to atomistic models: A fast reverse-mapping procedure for vinyl polymer chains, Journal of Physical Chemistry B, 2007.03

Santangelo, G., Di Matteo, A., Müller-Plathe, F., Milano, G.

Multiple Authorship (Including Foreigners)

Synthetic polymers and biomembranes. How do they interact?: Atomistic molecular dynamics simulation study of PEO in contact with a DMPC lipid bilayer, Journal of Physical Chemistry B, 2006.12

Pal, S., Milano, G., Roccatano, D.

Multiple Authorship (Including Foreigners)

Dynamics of benzene guest inside a self-assembled cylindrical capsule: A combined solid-state2H NMR and molecular dynamics simulation study, Journal of Physical Chemistry B, 2006.10

Albunia, A.R., Gaeta, C., Neri, P., Grassi, A., Milano, G.

Multiple Authorship (Including Foreigners)

Anisotropic guest diffusion in the δ crystalline host phase of syndiotactic polystyrene: Transport kinetics in films with three different uniplanar orientations of the host phase, Chemistry of Materials, 2006.05

Venditto, V., De Girolamo Del Mauro, A., Mensitieri, G., Milano, G., Musto, P., Rizzo, P., Guerra, G.

Multiple Authorship (Including Foreigners)

Mapping atomistic simulations to mesoscopic models: A systematic coarse-graining procedure for vinyl polymer chains, Journal of Physical Chemistry B, 2005.10

Milano, G., Müller-Plathe, F.

Multiple Authorship (Including Foreigners)

A clear-cut experimental method to discriminate between in-plane and out-of-plane molecular transition moments, Journal of the American Chemical Society, 2005.09

Albunia, A.R., Milano, G., Venditto, V., Guerra, G.

Multiple Authorship (Including Foreigners)

Orientation and microenvironment of naphthalene guest in the host nanoporous phase of syndiotactic polystyrene, Macromolecules, 2005.05

Venditto, V., Milano, G., De Girolamo Del Mauro, A., Guerra, G., Mochizuki, J. Itagaki, H.

Multiple Authorship (Including Foreigners)

Multicentered Gaussian-based potentials for coarse-grained polymer simulations: Linking atomistic and mesoscopic scales, Journal of Polymer Science, Part B: Polymer Physics, 2005.04

Milano, G., Goudeau, S., Müller-Plathe, F.

Multiple Authorship (Including Foreigners)

(E)-(Z) selectivity in the polymerization of 2-butene promoted by Ni(II) Brookhart-type catalysts, Macromolecules, 2005.03

Milano, G., Guerra, G., Mazzeo, M., Pellecchia, C., Cavallo, L.

Single Author

Cyclohexane-benzene mixtures: Thermodynamics and structure from atomistic simulations, Journal of Physical Chemistry B, 2004.06

Milano, G., Müller-Plathe, F.

Multiple Authorship (Including Foreigners)

Stereoselectivity and chemoselectivity in Ziegler-Natta polymerization of conjugated dienes. 2. Mechanism for 1,2 syndiotactic polymerization of diene monomers with high energy s-cis η4 coordination, Polymer, 2004.01

Costabile, C., Milano, G., Cavallo, L., Longo, P., Guerra, G., Zambelli, A.

Multiple Authorship (Including Foreigners)

Butadiene Insertion and Constitutional Units in Ethene Copolymerizations by C2-Symmetric Metallocenes, Macromolecules, 2003.12

Longo, P., Napoli, M., Pragliola, S., Costabile, C., Milano, G., Guerra, G.

Multiple Authorship (Including Foreigners)

Chlorinated guest orientation and mobility in clathrate structures formed with syndiotactic polystyrene, Macromolecules, 2003.11

Albunia, A.R., Di Masi, S., Rizzo, P., Milano, G., Musto, P., Guerra, G.

Multiple Authorship (Including Foreigners)

E stereoregular 1,1 and 1,3 constitutional units from 1,3-butadiene in copolymerizations catalyzed by a highly hindered C2symmetric metallocene, Journal of the American Chemical Society, 2003.04

Longo, P., Pragliola, S., Milano, G., Guerra, G.

Multiple Authorship (Including Foreigners)

Stereochemical pseudohexad13C NMR resonances and regioregular propylene/ethylene-1-13C copolymers, Macromolecular Chemistry and Physics, 2002.12

Giannini, U., Castellano, S., Sessa, I., Ferro, D.R., Grisi, F., Liguori, D., Milano, G., Zambelli, A.

Multiple Authorship (Including Foreigners)

Site chirality as a messenger in chain-end stereocontrolled propene polymerization, Journal of the American Chemical Society, 2002.11

Milano, G., Cavallo, L., Guerra, G.

Multiple Authorship (Including Foreigners)

A possible unified mechanism of like and unlike chain-end stereocontrol for primary propene-coordinated polymerizations, Macromolecular Chemistry and Physics, 2002.07

Milano, G., Fiorello, G., Guerra, G., Cavallo, L.

Multiple Authorship (Including Foreigners)

Anisotropic diffusion of small penetrants in the δ crystalline phase of syndiotactic polystyrene: A molecular dynamics simulation study, Chemistry of Materials, 2002.06

Milano, G., Guerra, G., Müller-Plathe, F.

Multiple Authorship (Including Foreigners)

Stereoselective cyclopropanation by cyclocopolymerization of butadiene, Journal of the American Chemical Society, 2002.04

Pragliola, S., Milano, G., Guerra, G., Longo, P.

Multiple Authorship (Including Foreigners)

Stereoselectivity and chemoselectivity in Ziegler-Natta polymerizations of conjugated dienes. 1. Monomers with low-energy s-Cis η4coordination, Macromolecules, 2001.11

Costabile, C., Milano, G., Cavallo, L., Guerra, G.

Multiple Authorship (Including Foreigners)

Ab initio and molecular mechanics study of conformational selectivity of chlorinated compounds adsorbed in the clathrate phase of syndiotactic polystyrene. The role of electrostatic host-guest interactions, Macromolecular Theory and Simulations, 2001.05

Milano, G., Guerra, G., Cavallo, L.

Multiple Authorship (Including Foreigners)

Shape and volume of cavities in thermoplastic molecular sieves based on syndiotactic polystyrene, Chemistry of Materials, 2001.04

Milano, G., Venditto, V., Guerra, G., Cavallo, L., Ciambelli, P., Sannino, D.

Multiple Authorship (Including Foreigners)

Mechanism of Unlike Stereoselectivity in 1-Alkene Primary Insertions: Syndiospecific Propene Polymerization by Brookhart-Type Nickel(II) Catalysts, Organometallics, 2000.04

Milano, G., Guerra, G., Pellecchia, C., Cavallo, L.

Multiple Authorship (Including Foreigners)

Thermoplastic molecular sieves, Chemistry of Materials, 2000.02

Guerra, G., Milano, G., Venditto, V., Musto, P., De Rosa, C., Cavallo, L.

Multiple Authorship (Including Foreigners)

A preliminary study of host-guest interactions in polymeric clathrates - An Ab initio study of the model complexes benzene/X2(X = F, Cl, Br, I), European Journal of Inorganic Chemistry, 1998.12

Milano, G., Guerra, G., Cavallo, L.

Multiple Authorship (Including Foreigners)

Proton transfer in the ground and excited electronic states of [2,2′-bipyridyl]-3,3′-diol. A semiempirical study, Journal of the Chemical Society, Perkin Transactions 2, 1995.06

Barone, V., Milano, G., Orlandini, L., Adamo, C.

Multiple Authorship (Including Foreigners)