| 2026 | Guo, Mingshuo and Tian, Yueting and Sui, Tang and Zhao, Ying and Xu, Shuang and Liu, Shaolong and Milano, Giuseppe and Qiu, Caiwei and Mao, Jiashun: Local Density Field as a Physical Order Parameter for Conductivity Prediction in Block Copolymer/Carbon Nanotube Nanocomposites via a Voxel-Based Graph Attention Network. In: Macromolecules, 59, 2026, 3257 – 3272 |
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| 2026 | Baldanza, Antonio and Brondi, Cosimo and Mensitieri, Giuseppe and Musto, Pellegrino and Pannico, Marianna and Correa, Andrea and De Nicola, Antonio and Milano, Giuseppe and Scherillo, Giuseppe: Methanol Sorption in Poly(ether imide): Molecular Insights from a Multiscale Study Combining Experiments, Theory, and Simulations. In: Macromolecules, 59, 2026, 1833 – 1846 |
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| 2025 | Pensini, Erica and Marangoni, Alejandro G. and Correa, Andrea and Milano, Giuseppe and Prévost, Sylvain: Clustering and Sorption of Sulfolane and Pyridine onto Silicates. In: Journal of Physical Chemistry B, 129, 2025, 5578 – 5590 |
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| 2025 | Suzuki, Rikuo and De Nicola, Antonio and Kido, Junji and Matsui, Hiroyuki and Milano, Giuseppe: Dual Electric-Double-Layer Model for Work Function Reduction by Polyethyleneimine Coated on Zinc Oxide: All-Atom Molecular Dynamics Simulations. In: Advanced Theory and Simulations, 8, 2025, |
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| 2025 | Esposito, Rosario and Mensitieri, Giuseppe and Zhou, You-Liang and Lu, Zhong-Yuan and Zhao, Ying and Kawakatsu, Toshihiro and Milano, Giuseppe: GPU Accelerated Hybrid Particle-Field Molecular Dynamics: Multi-Node/Multi-GPU Implementation and Large-Scale Benchmarks of the OCCAM Code. In: Journal of Computational Chemistry, 46, 2025, |
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| 2025 | Sui, Tang and Liu, Shaolong and Cong, Bihui and Xu, Xiaoke and Shan, Dongjing and Milano, Giuseppe and Zhao, Ying and Xu, Shuang and Mao, Jiashun: Graph attention networks decode conductive network mechanism and accelerate design of polymer nanocomposites. In: npj Computational Materials, 11, 2025, |
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| 2025 | Chiarcos, Riccardo and Antonioli, Diego and Podda, Edoardo and Munaò, Gianmarco and Milano, Giuseppe and Perego, Michele and Laus, Michele: Hydrophilic/Hydrophobic substrates induce enrichment of short/long chains in brushes by grafting to reactions of polymers with polar reactive end-groups. In: Polymer, 335, 2025, |
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| 2025 | Venezia, Enzo and Correa, Andrea and Esposito, Rosario and Munaò, Gianmarco and Nicola, Antonio De and Milano, Giuseppe: Molecular Models of Nanoplastics from Semi-Crystalline Polyethylene. In: Macromolecules, 58, 2025, 3119 – 3134 |
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| 2025 | Munaò, Gianmarco and Brondi, Cosimo and Baldanza, Antonio and Nicola, Antonio De and Chiarcos, Riccardo and Laus, Michele and Perego, Michele and Scherillo, Giuseppe and Mensitieri, Giuseppe and Milano, Giuseppe: Multiscale molecular simulations of grafted materials. In: Polymer, 325, 2025, |
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| 2025 | Munafò, Isabella and Costa, Dino and Milano, Giuseppe and Munaò, Gianmarco: Self-assembly of Pluronics L121 in water and added drugs with different hydrophobicity. In: Polymer, 336, 2025, |
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| 2025 | Liu, Shao-Long and Sui, Tang and Xu, Shuang and Xu, Xiao-Ke and Milano, Giuseppe and Zhao, Ying and Zhu, You-Liang and Cao, Bao-Sheng: Strategic Regulation of Carbon Nanotube Dispersion with Triblock Copolymer Phase Domains: Insights from Molecular Simulations. In: Chinese Journal of Polymer Science (English Edition), 43, 2025, 517 – 532 |
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| 2025 | Chiarcos, Riccardo and Antonioli, Diego and Baldanza, Antonio and Brondi, Cosimo and Munaò, Gianmarco and Milano, Giuseppe and Laus, Michele and Perego, Michele: Thermodynamic vs Kinetic Control of Brush Composition in Grafting to Reactions of Disperse Polymer Systems in Melt. In: Macromolecules, 58, 2025, 1935 – 1949 |
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| 2025 | Alberti, Simon A. N. and Charvati, Evangelia and Milano, Giuseppe and Müller-Plathe, Florian: Viscosity Calculations with Hybrid Particle-Field Molecular Dynamics Simulations. In: Journal of Physical Chemistry B, 129, 2025, 8473 – 8484 |
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| 2024 | Munafò, Isabella and Costa, Dino and Milano, Giuseppe and Munaò, Gianmarco: Absorption of Polypropylene in Dipalmitoylphosphatidylcholine Membranes: The Role of Molecular Weight and Initial Configuration of Polymer Chains. In: Journal of Physical Chemistry B, 128, 2024, 9905 – 9916 |
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| 2024 | Mercogliano, Marcello and De Chiara, Stefania and De Nicola, Antonio and Cardellini, Jacopo and Montis, Costanza and Yakimov, Mikhail M. and Cono, Violetta La and Crisafi, Francesca and Silipo, Alba and Berti, Debora and Milano, Giuseppe and Molinaro, Antonio and Di Lorenzo, Flaviana: Bucking the trend: understanding lipopolysaccharide structure and outer membrane dynamics in cold-adapted Pseudomonas isolated from Enigma Lake, Antarctica. In: Chemical Science, 15, 2024, 17852 – 17861 |
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| 2024 | Suzuki, Tomoka and De Nicola, Antonio and Inoue, Satoru and Okada, Tomoharu and Hasegawa, Tatsuo and Milano, Giuseppe and Matsui, Hiroyuki: Flip-flop dynamics in smectic liquid-crystal organic semiconductors revealed by molecular dynamics simulations. In: Chemical Communications, 60, 2024, 2192 – 2195 |
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| 2024 | Mazzanti, G. and De Nicola, A. and Pink, D. and Pizzirusso, A. and Fuhrmann, P. and Green, N.L. and Liu, R. and Adams, C. and Milano, G. and Rousseau, D. and Marangoni, A.G.: On the clustering of triacylglycerols in the molten state. In: Physics of Fluids, 36, 2024, |
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| 2024 | Brondi, Cosimo and Baldanza, Antonio and Chiarcos, Riccardo and Laus, Michele and Scherillo, Giuseppe and Mensitieri, Giuseppe and Milano, Giuseppe: Partition by molecular weight of polymer brushes: A combined reactive grand canonical Monte Carlo and self-consistent field investigation of grafting to processes. In: Polymer, 294, 2024, |
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| 2023 | Venezia, Enzo and Auriemma, Finizia and de Ballestreros, Odda Ruiz and Guerra, Gaetano and Milano, Giuseppe and Correa, Andrea: All-Atom Molecular Dynamics Simulations of Poly(2,6-dimethyl-1,4-phenylene) Oxide: Validation of OPLS-AA Force Field for Conformational Behaviour in Vacuum and in Carbon Tetrachloride. In: Macromolecular Chemistry and Physics, 224, 2023, |
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| 2023 | Caputo, Stefano and Hristov, Velichko and Munaò, Gianmarco and Herbst, Harald and Pizzirusso, Antonio and Donati, Greta and De Nicola, Antonio and Albunia, Alexandra Romina and Milano, Giuseppe: Effect of Bidispersity on Polymer-Bound Layers of Carbon Black Primary Particles: Combining Large-Scale Simulations and Experiments. In: Macromolecules, 56, 2023, 10119 – 10131 |
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| 2023 | Santos, Denys E. S. and De Nicola, Antonio and dos Santos, Vinicius F. and Milano, Giuseppe and Soares, Thereza A.: Exploring the Molecular Dynamics of a Lipid-A Vesicle at the Atom Level: Morphology and Permeation Mechanism. In: Journal of Physical Chemistry B, 127, 2023, 6694 – 6702 |
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| 2022 | Raimondo, Marialuigia and Donati, Greta and Milano, Giuseppe and Guadagno, Liberata: Hybrid composites based on carbon nanotubes and graphene nanosheets outperforming their single-nanofiller counterparts. In: FlatChem, 36, 2022, |
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| 2022 | Chiarcos, Riccardo and Antonioli, Diego and Gianotti, Valentina and Laus, Michele and Munaò, Gianmarco and Milano, Giuseppe and De Nicola, Antonio and Perego, Michele: Short vs. long chains competition during “grafting to” process from melt. In: Polymer Chemistry, 13, 2022, 3904 – 3914 |
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| 2022 | Scherillo, Giuseppe and Mensitieri, Giuseppe and Baldanza, Antonio and Loianno, Valerio and Musto, Pellegrino and Pannico, Marianna and Correa, Andrea and De Nicola, Antonio and Milano, Giuseppe: Weak Interactions between Poly(ether imide) and Carbon Dioxide: A Multiscale Investigation Combining Experiments, Theory, and Simulations. In: Macromolecules, 55, 2022, 10773 – 10787 |
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| 2021 | Wu, Zhenghao and Kalogirou, Andreas and De Nicola, Antonio and Milano, Giuseppe and Müller-Plathe, Florian: Atomistic hybrid particle-field molecular dynamics combined with slip-springs: Restoring entangled dynamics to simulations of polymer melts. In: Journal of Computational Chemistry, 42, 2021, 6 – 18 |
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| 2021 | Wu, Zhenghao and Milano, Giuseppe and Müller-Plathe, Florian: Combination of Hybrid Particle-Field Molecular Dynamics and Slip-Springs for the Efficient Simulation of Coarse-Grained Polymer Models: Static and Dynamic Properties of Polystyrene Melts. In: Journal of Chemical Theory and Computation, 17, 2021, 474 – 487 |
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| 2021 | Caputo, Stefano and Hristov, Velichko and Nicola, Antonio De and Herbst, Harald and Pizzirusso, Antonio and Donati, Greta and Munaò, Gianmarco and Albunia, Alexandra Romina and Milano, Giuseppe: Efficient Hybrid Particle-Field Coarse-Grained Model of Polymer Filler Interactions: Multiscale Hierarchical Structure of Carbon Black Particles in Contact with Polyethylene. In: Journal of Chemical Theory and Computation, 17, 2021, 1755 – 1770 |
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| 2021 | Laus, Michele and Chiarcos, Riccardo and Gianotti, Valentina and Antonioli, Diego and Sparnacci, Katia and Munaò, Gianmarco and Milano, Giuseppe and De Nicola, Antonio and Perego, Michele: Evidence of Mechanochemical Control in "grafting to" Reactions of Hydroxy-Terminated Statistical Copolymers. In: Macromolecules, 54, 2021, 499 – 508 |
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| 2021 | Antonioli, Diego and Chiarcos, Riccardo and Gianotti, Valentina and Terragno, Margherita and Laus, Michele and Munaò, Gianmarco and Milano, Giuseppe and De Nicola, Antonio and Perego, Michele: Inside the brush: Partition by molecular weight in grafting to reactions from melt. In: Polymer Chemistry, 12, 2021, 6538 – 6547 |
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| 2021 | Murakami, Wataru and De Nicola, Antonio and Oya, Yutaka and Takimoto, Jun-Ichi and Celino, Massimo and Kawakatsu, Toshihiro and Milano, Giuseppe: Theoretical and Computational Study of the Sphere-to-Rod Transition of Triton X-100 Micellar Nanoscale Aggregates in Aqueous Solution: Implications for Membrane Protein Purification and Membrane Solubilization. In: ACS Applied Nano Materials, 4, 2021, 4552 – 4561 |
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| 2020 | Carrer, Manuel and Škrbić, Tatjana and Bore, Sigbjørn Løland and Milano, Giuseppe and Cascella, Michele and Giacometti, Achille: Can Polarity-Inverted Surfactants Self-Assemble in Nonpolar Solvents?. In: Journal of Physical Chemistry B, 124, 2020, 6448 – 6458 |
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| 2020 | Sparnacci, Katia and Chiarcos, Riccardo and Gianotti, Valentina and Laus, Michele and Giammaria, Tommaso J. and Perego, Michele and Munaò, Gianmarco and Milano, Giuseppe and De Nicola, Antonio and Haese, Martin and Kreuzer, Lucas P. and Widmann, Tobias and Müller-Buschbaum, Peter: Effect of Trapped Solvent on the Interface between PS-b-PMMA Thin Films and P(S-r-MMA) Brush Layers. In: ACS Applied Materials and Interfaces, 12, 2020, 7777 – 7787 |
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| 2020 | Bore, Sigbjørn Løland and Kolli, Hima Bindu and De Nicola, Antonio and Byshkin, Maksym and Kawakatsu, Toshihiro and Milano, Giuseppe and Cascella, Michele: Hybrid particle-field molecular dynamics under constant pressure. In: Journal of Chemical Physics, 152, 2020, |
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| 2020 | Donati, Greta and De Nicola, Antonio and Munaò, Gianmarco and Byshkin, Maksym and Vertuccio, Luigi and Guadagno, Liberata and Le Goff, Ronan and Milano, Giuseppe: Simulation of self-heating process on the nanoscale: A multiscale approach for molecular models of nanocomposite materials. In: Nanoscale Advances, 2, 2020, 3164 – 3180 |
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| 2019 | Caputo, Stefano and De Nicola, Antonio and Donati, Greta and David, Alessio and Raos, Guido and Milano, Giuseppe: All-atom model of atactic 2-vinyl pyridine polymer: Structural properties investigation by molecular dynamics simulations. In: Journal of the Electrochemical Society, 166, 2019, B3309 – B3315 |
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| 2019 | Yamanaka, T. and De Nicola, Antonio and Munaò, Gianmarco and Soares, Thereza A. and Milano, Giuseppe: Effect of the ligand's bulkiness on the shape of functionalized gold nanoparticles in aqueous solutions: A molecular dynamics study. In: Chemical Physics Letters, 731, 2019, |
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| 2019 | Munaò, Gianmarco and De Nicola, Antonio and Müller-Plathe, Florian and Kawakatsu, Toshihiro and Kalogirou, Andreas and Milano, Giuseppe: Influence of Polymer Bidispersity on the Effective Particle-Particle Interactions in Polymer Nanocomposites. In: Macromolecules, 52, 2019, 8826 – 8839 |
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| 2019 | Bore, Sigbjørn Løland and Kolli, Hima Bindu and Kawakatsu, Toshihiro and Milano, Giuseppe and Cascella, Michele: Mesoscale Electrostatics Driving Particle Dynamics in Nonhomogeneous Dielectrics. In: Journal of Chemical Theory and Computation, 15, 2019, 2033 – 2041 |
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| 2019 | Pfeiffer, Tobias and De Nicola, Antonio and Montis, Costanza and Carlà, Francesco and Van Der Vegt, Nico F. A. and Berti, Debora and Milano, Giuseppe: Nanoparticles at Biomimetic Interfaces: Combined Experimental and Simulation Study on Charged Gold Nanoparticles/Lipid Bilayer Interfaces. In: Journal of Physical Chemistry Letters, 10, 2019, 129 – 137 |
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| 2019 | David, Alessio and De Nicola, Antonio and Tartaglino, Ugo and Milano, Giuseppe and Raos, Guido: Viscoelasticity of short polymer liquids from atomistic simulations. In: Journal of the Electrochemical Society, 166, 2019, B3246 – B3256 |
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| 2018 | Bore, Sigbjørn Løland and Milano, Giuseppe and Cascella, Michele: Hybrid Particle-Field Model for Conformational Dynamics of Peptide Chains. In: Journal of Chemical Theory and Computation, 14, 2018, 1120 – 1130 |
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| 2018 | Kolli, Hima Bindu and De Nicola, Antonio and Bore, Sigbjørn Løland and Schäfer, Ken and Diezemann, Gregor and Gauss, Jürgen and Kawakatsu, Toshihiro and Lu, Zhong-Yuan and Zhu, You-Liang and Milano, Giuseppe and Cascella, Michele: Hybrid Particle-Field Molecular Dynamics Simulations of Charged Amphiphiles in an Aqueous Environment. In: Journal of Chemical Theory and Computation, 14, 2018, 4928 – 4937 |
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| 2018 | Jaschonek, Stefan and Cascella, Michele and Gauss, Jürgen and Diezemann, Gregor and Milano, Giuseppe: Intramolecular structural parameters are key modulators of the gel-liquid transition in coarse grained simulations of DPPC and DOPC lipid bilayers. In: Biochemical and Biophysical Research Communications, 498, 2018, 327 – 333 |
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| 2018 | Pizzirusso, Antonio and Peyronel, Fernanda and Co, Edmund D. and Marangoni, Alejandro G. and Milano, Giuseppe: Molecular Insights into the Eutectic Tripalmitin/Tristearin Binary System. In: Journal of the American Chemical Society, 140, 2018, 12405 – 12414 |
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| 2018 | Munaò, Gianmarco and Pizzirusso, Antonio and Kalogirou, Andreas and De Nicola, Antonio and Kawakatsu, Toshihiro and Müller-Plathe, Florian and Milano, Giuseppe: Molecular structure and multi-body potential of mean force in silica-polystyrene nanocomposites. In: Nanoscale, 10, 2018, 21656 – 21670 |
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| 2018 | Munaò, Gianmarco and Correa, Andrea and Pizzirusso, Antonio and Milano, Giuseppe: On the calculation of the potential of mean force between atomistic nanoparticles. In: European Physical Journal E, 41, 2018, |
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| 2017 | Pizzirusso, Antonio and De Nicola, Antonio and Sevink, G. J. Agur and Correa, Andrea and Cascella, Michele and Kawakatsu, Toshihiro and Rocco, Mattia and Zhao, Ying and Celino, Massimo and Milano, Giuseppe: Biomembrane solubilization mechanism by Triton X-100: A computational study of the three stage model. In: Physical Chemistry Chemical Physics, 19, 2017, 29780 – 29794 |
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| 2017 | Sevink, G.J.A. and Schmid, F. and Kawakatsu, T. and Milano, G.: Combining cell-based hydrodynamics with hybrid particle-field simulations: efficient and realistic simulation of structuring dynamics. In: Soft Matter, 13, 2017, 1594 – 1623 |
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| 2016 | Zhu, You-Liang and Lu, Zhong-Yuan and Milano, Giuseppe and Shi, An-Chang and Sun, Zhao-Yan: Hybrid particle-field molecular dynamics simulation for polyelectrolyte systems. In: Physical Chemistry Chemical Physics, 18, 2016, 9799 – 9808 |
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| 2016 | Pizzirusso, Antonio and De Nicola, Antonio and Milano, Giuseppe: MARTINI Coarse-Grained Model of Triton TX-100 in Pure DPPC Monolayer and Bilayer Interfaces. In: Journal of Physical Chemistry B, 120, 2016, 3821 – 3832 |
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| 2016 | Zhao, Ying and Byshkin, Maksym and Cong, Yue and Kawakatsu, Toshihiro and Guadagno, Liberata and De Nicola, Antonio and Yu, Naisen and Milano, Giuseppe and Dong, Bin: Self-assembly of carbon nanotubes in polymer melts: Simulation of structural and electrical behaviour by hybrid particle-field molecular dynamics. In: Nanoscale, 8, 2016, 15538 – 15552 |
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| 2015 | Byshkin, M.S. and Buonocore, F. and Di Matteo, A. and Milano, G.: A unified bottom up multiscale strategy to model gas sensors based on conductive polymers. In: Sensors and Actuators, B: Chemical, 211, 2015, 42 – 51 |
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| 2015 | Pizzirusso, Antonio and Brasiello, Antonio and De Nicola, Antonio and Marangoni, Alejandro G. and Milano, Giuseppe: Coarse-grained modelling of triglyceride crystallisation: A molecular insight into tripalmitin tristearin binary mixtures by molecular dynamics simulations. In: Journal of Physics D: Applied Physics, 48, 2015, |
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| 2015 | Sarukhanyan, Edita and Milano, Giuseppe and Roccatano, Danilo: Cosolvent, ions, and temperature effects on the structural properties of cecropin A-Magainin 2 hybrid peptide in solutions. In: Biopolymers, 103, 2015, 1 – 14 |
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| 2015 | Zhao, Ying and Milano, Giuseppe and Cong, Yue and Yu, Naisen and He, Yangyang and Cong, Yan and Yuan, Qing and Dong, Bin: Self-Assembled Morphologies and Percolation Probability of Mixed Carbon Fillers in the Diblock Copolymer Template: Hybrid Particle-Field Molecular Dynamics Simulation. In: Journal of Physical Chemistry C, 119, 2015, 25009 – 25022 |
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| 2014 | Menegatti, Marzia and Vangone, Anna and Palla, Roberta and Milano, Giuseppe and Cavallo, Luigi and Oliva, Romina and De Cristofaro, Raimondo and Peyvandi, Flora: A recurrent Gly43Asp substitution in coagulation Factor X rigidifies its catalytic pocket and impairs catalytic activity and intracellular trafficking. In: Thrombosis Research, 133, 2014, 481 – 487 |
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| 2014 | Sarukhanyan, Edita and De Nicola, Antonio and Roccatano, Danilo and Kawakatsu, Toshihiro and Milano, Giuseppe: Spontaneous insertion of carbon nanotube bundles inside biomembranes: A hybrid particle-field coarse-grained molecular dynamics study. In: Chemical Physics Letters, 595-596, 2014, 156 – 166 |
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| 2013 | Milano, Giuseppe and Kawakatsu, Toshihiro and De Nicola, Antonio: A hybrid particle-field molecular dynamics approach: A route toward efficient coarse-grained models for biomembranes. In: Physical Biology, 10, 2013, |
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| 2013 | Byshkin, M.S. and Correa, A. and Buonocore, F. and Di Matteo, A. and Milano, G.: A united event grand canonical Monte Carlo study of partially doped polyaniline. In: Journal of Chemical Physics, 139, 2013, |
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| 2013 | Zhu, You-Liang and Liu, Hong and Li, Zhan-Wei and Qian, Hu-Jun and Milano, Giuseppe and Lu, Zhong-Yuan: GALAMOST: GPU-accelerated large-scale molecular simulation toolkit. In: Journal of Computational Chemistry, 34, 2013, 2197 – 2211 |
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| 2012 | Brasiello, Antonio and Crescitelli, Silvestro and Milano, Giuseppe: A multiscale approach to triglycerides simulations: From atomistic to coarse-grained models and back. In: Faraday Discussions, 158, 2012, 479 – 492 |
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| 2012 | Samanta, Susruta and Hezaveh, Samira and Milano, Giuseppe and Roccatano, Danilo: Diffusion of 1,2-dimethoxyethane and 1,2-dimethoxypropane through phosphatidycholine bilayers: A molecular dynamics study. In: Journal of Physical Chemistry B, 116, 2012, 5141 – 5151 |
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| 2012 | Zhao, Ying and De Nicola, Antonio and Kawakatsu, Toshihiro and Milano, Giuseppe: Hybrid particle-field molecular dynamics simulations: Parallelization and benchmarks. In: Journal of Computational Chemistry, 33, 2012, 868 – 880 |
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| 2012 | Hezaveh, Samira and Samanta, Susruta and Milano, Giuseppe and Roccatano, Danilo: 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. In: Journal of Chemical Physics, 136, 2012, |
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| 2012 | Milione, Stefano and Milano, Giuseppe and Cavallo, Luigi: Pentacoordinated organoaluminum complexes: A computational insight. In: Organometallics, 31, 2012, 8498 – 8504 |
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| 2012 | Hezaveh, Samira and Samanta, Susruta and De Nicola, Antonio and Milano, Giuseppe and Roccatano, Danilo: Understanding the interaction of block copolymers with DMPC lipid bilayer using coarse-grained molecular dynamics simulations. In: Journal of Physical Chemistry B, 116, 2012, 14333 – 14345 |
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| 2011 | Brasiello, Antonio and Crescitelli, Silvestro and Milano, Giuseppe: Development of a coarse-grained model for simulations of tridecanoin liquid-solid phase transitions. In: Physical Chemistry Chemical Physics, 13, 2011, 16618 – 16628 |
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| 2011 | Milano, G. and Santangelo, G. and Ragone, F. and Cavallo, L. and Di Matteo, A.: Gold nanoparticle/polymer interfaces: All atom structures from molecular dynamics simulations. In: Journal of Physical Chemistry C, 115, 2011, 15154 – 15163 |
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| 2011 | Hezaveh, Samira and Samanta, Susruta and Milano, Giuseppe and Roccatano, Danilo: Structure and dynamics of 1,2-dimethoxyethane and 1,2-dimethoxypropane in aqueous and non-aqueous solutions: A molecular dynamics study. In: Journal of Chemical Physics, 135, 2011, |
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| 2010 | Figueroa-Gerstenmaier, Susana and Daniel, Christophe and Milano, Giuseppe and Vitillo, Jenny G. and Zavorotynska, Olena and Spoto, Giuseppe and Guerra, Gaetano: Hydrogen adsorption by δ and ε crystalline phases of syndiotactic polystyrene aerogels. In: Macromolecules, 43, 2010, 8594 – 8601 |
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| 2010 | Brasiello, A. and Russo, L. and Siettos, C. and Milano, G. and Crescitelli, S.: Multi-scale modelling and coarse-grained analysis of triglycerides dynamics. In: Computer Aided Chemical Engineering, 28, 2010, 625 – 630 |
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| 2010 | Milano, Giuseppe and Kawakatsu, Toshihiro: Pressure calculation in hybrid particle-field simulations. In: Journal of Chemical Physics, 133, 2010, |
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| 2010 | Figueroa-Gerstenmaier, Susana and Daniel, Christophe and Milano, Giuseppe and Guerra, Gaetano and Zavorotynska, Olena and Vitillo, Jenny G. and Zecchina, Adriano and Spoto, Giuseppe: Storage of hydrogen as a guest of a nanoporous polymeric crystalline phase. In: Physical Chemistry Chemical Physics, 12, 2010, 5369 – 5374 |
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| 2009 | Figueroa-Gerstenmaier, Susana and Giudice, Simona and Cavallo, Luigi and Milano, Giuseppe: A molecular model for H2 interactions in aliphatic and aromatic hydrocarbons. In: Physical Chemistry Chemical Physics, 11, 2009, 3935 – 3942 |
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| 2009 | Chen, Xiaoyu and Carbone, Paola and Santangelo, Giuseppe and Di Matteo, Andrea and Milano, Giuseppe and Müller-Plathe, Florian: Backmapping coarse-grained polymer models under sheared nonequilibrium conditions. In: Physical Chemistry Chemical Physics, 11, 2009, 1977 – 1988 |
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| 2009 | Milano, Giuseppe and Kawakatsu, Toshihiro: Hybrid particle-field molecular dynamics simulations for dense polymer systems. In: Journal of Chemical Physics, 130, 2009, |
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| 2009 | Pappalardo, Daniela and Pellecchia, Claudio and Milano, Giuseppe and Mella, Massimo: 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. In: Organometallics, 28, 2009, 2554 – 2562 |
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| 2007 | Spyriouni, Theodora and Tzoumanekas, Christos and Theodorou, Doros and Müller-Plathe, Florian and Milano, Giuseppe: Coarse-grained and reverse-mapped united-atom simulations of long-chain atactic polystyrene melts: Structure, thermodynamic properties, chain conformation, and entanglements. In: Macromolecules, 40, 2007, 3876 – 3885 |
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| 2007 | Santangelo, Giuseppe and Di Matteo, Andrea and Müller-Plathe, Florian and Milano, Giuseppe: From mesoscale back to atomistic models: A fast reverse-mapping procedure for vinyl polymer chains. In: Journal of Physical Chemistry B, 111, 2007, 2765 – 2773 |
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| 2007 | Chen, Xiaoyu and Carbone, Paola and Cavalcanti, Welchy L. and Milano, Giuseppe and Müller-Plathe, Florian: Viscosity and structural alteration of a coarse-grained model of polystyrene under steady shear flow studied by reverse nonequilibrium molecular dynamics. In: Macromolecules, 40, 2007, 8087 – 8095 |
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| 2006 | Venditto, Vincenzo and De Girolamo Del Mauro, A. and Mensitieri, Giuseppe and Milano, Giuseppe and Musto, Pellegrino and Rizzo, Paola and Guerra, Gaetano: 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. In: Chemistry of Materials, 18, 2006, 2205 – 2210 |
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| 2006 | Albunia, Alexandra R. and Gaeta, Carmine and Neri, Placido and Grassi, Alfonso and Milano, Giuseppe: Dynamics of benzene guest inside a self-assembled cylindrical capsule: A combined solid-state2H NMR and molecular dynamics simulation study. In: Journal of Physical Chemistry B, 110, 2006, 19207 – 19214 |
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| 2006 | Albunia, Alexandra R. and Grassi, Alfonso and Milano, Giuseppe and Rizzo, Paola and Venditto, Vincenzo and Musto, Pellegrino and Guerra, Gaetano: Oriented nanoporous host δ phases of syndiotactic polystyrene as a tool for spectroscopic investigation of guest molecules. In: Macromolecular Symposia, 234, 2006, 102 – 110 |
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| 2006 | Pal, Sandeep and Milano, Giuseppe and Roccatano, Danilo: Synthetic polymers and biomembranes. How do they interact?: Atomistic molecular dynamics simulation study of PEO in contact with a DMPC lipid bilayer. In: Journal of Physical Chemistry B, 110, 2006, 26170 – 26179 |
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| 2005 | Milano, Giuseppe and Guerra, Gaetano and Mazzeo, Mina and Pellecchia, Claudio and Cavallo, Luigi: (E)-(Z) selectivity in the polymerization of 2-butene promoted by Ni(II) Brookhart-type catalysts. In: Macromolecules, 38, 2005, 2072 – 2075 |
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| 2005 | Albunia, Alexandra R. and Milano, Giuseppe and Venditto, Vincenzo and Guerra, Gaetano: A clear-cut experimental method to discriminate between in-plane and out-of-plane molecular transition moments. In: Journal of the American Chemical Society, 127, 2005, 13114 – 13115 |
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| 2005 | Milano, Giuseppe and Müller-Plathe, Florian: Mapping atomistic simulations to mesoscopic models: A systematic coarse-graining procedure for vinyl polymer chains. In: Journal of Physical Chemistry B, 109, 2005, 18609 – 18619 |
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| 2005 | Milano, Giuseppe and Goudeau, Sylvain and Müller-Plathe, Florian: Multicentered Gaussian-based potentials for coarse-grained polymer simulations: Linking atomistic and mesoscopic scales. In: Journal of Polymer Science, Part B: Polymer Physics, 43, 2005, 871 – 885 |
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| 2005 | Venditto, Vincenzo and Milano, Giuseppe and De Girolamo Del Mauro, Anna and Guerra, Gaetano and Mochizuki, Jun and Itagaki, Hideyuki: Orientation and microenvironment of naphthalene guest in the host nanoporous phase of syndiotactic polystyrene. In: Macromolecules, 38, 2005, 3696 – 3702 |
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| 2004 | Giuseppe Milano, Florian Mueller-Plathe: Cyclohexane-Benzene Mixtures: Thermodynamics and Structure from Atomistic Simulations. In: J. Phys. Chem. B. , 2004, 7415-7423 |
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| 2004 | Milano, Giuseppe and Müller-Plathe, Florian: Cyclohexane-benzene mixtures: Thermodynamics and structure from atomistic simulations. In: Journal of Physical Chemistry B, 108, 2004, 7415 – 7423 |
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| 2004 | Costabile, Chiara and Milano, Giuseppe and Cavallo, Luigi and Longo, Pasquale and Guerra, Gaetano and Zambelli, Adolfo: 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. In: Polymer, 45, 2004, 467 – 485 |
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| 2003 | Longo, Pasquale and Napoli, Mariagrazia and Pragliola, Stefania and Costabile, Chiara and Milano, Giuseppe and Guerra, Gaetano: Butadiene Insertion and Constitutional Units in Ethene Copolymerizations by C2-Symmetric Metallocenes. In: Macromolecules, 36, 2003, 9067 – 9074 |
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| 2003 | Albunia, Alexandra R. and Di Masi, Sergio and Rizzo, Paola and Milano, Giuseppe and Musto, Pellegrino and Guerra, Gaetano: Chlorinated guest orientation and mobility in clathrate structures formed with syndiotactic polystyrene. In: Macromolecules, 36, 2003, 8695 – 8703 |
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| 2003 | Longo, Pasquale and Pragliola, Stefania and Milano, Giuseppe and Guerra, Gaetano: E stereoregular 1,1 and 1,3 constitutional units from 1,3-butadiene in copolymerizations catalyzed by a highly hindered C2 symmetric metallocene. In: Journal of the American Chemical Society, 125, 2003, 4799 – 4803 |
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| 2002 | Milano, Giuseppe and Fiorello, Giuseppe and Guerra, Gaetano and Cavallo, Luigi: A possible unified mechanism of like and unlike chain-end stereocontrol for primary propene-coordinated polymerizations. In: Macromolecular Chemistry and Physics, 203, 2002, 1564 – 1572 |
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| 2002 | Milano, Giuseppe and Guerra, Gaetano and Müller-Plathe, Florian: Anisotropic diffusion of small penetrants in the δ crystalline phase of syndiotactic polystyrene: A molecular dynamics simulation study. In: Chemistry of Materials, 14, 2002, 2977 – 2982 |
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| 2002 | Milano, Giuseppe and Cavallo, Luigi and Guerra, Gaetano: Site chirality as a messenger in chain-end stereocontrolled propene polymerization. In: Journal of the American Chemical Society, 124, 2002, 13368 – 13369 |
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| 2002 | Giannini, Umberto and Castellano, Salvatore and Sessa, Irene and Ferro, Dino Romano and Grisi, Fabia and Liguori, Dario and Milano, Giuseppe and Zambelli, Adolfo: Stereochemical pseudohexad 13C NMR resonances and regioregular propylene/ethylene-1-13C copolymers. In: Macromolecular Chemistry and Physics, 203, 2002, 2604 – 2615 |
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| 2002 | Pragliola, Stefania and Milano, Giuseppe and Guerra, Gaetano and Longo, Pasquale: Stereoselective cyclopropanation by cyclocopolymerization of butadiene. In: Journal of the American Chemical Society, 124, 2002, 3502 – 3503 |
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| 2001 | Milano, Giuseppe and Guerra, Gaetano and Cavallo, Luigi: 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. In: Macromolecular Theory and Simulations, 10, 2001, 349 – 354 |
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| 2001 | Milano, G. and Venditto, V. and Guerra, G. and Cavallo, L. and Ciambelli, P. and Sannino, D.: Shape and volume of cavities in thermoplastic molecular sieves based on syndiotactic polystyrene. In: Chemistry of Materials, 13, 2001, 1506 – 1511 |
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| 2001 | Costabile, C. and Milano, G. and Cavallo, L. and Guerra, G.: Stereoselectivity and chemoselectivity in Ziegler-Natta polymerizations of conjugated dienes. 1. Monomers with low-energy s-Cis η4 coordination. In: Macromolecules, 34, 2001, 7952 – 7960 |
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| 2000 | Milano, Giuseppe and Guerra, Gaetano and Pellecchia, Claudio and Cavallo, Luigi: Mechanism of Unlike Stereoselectivity in 1-Alkene Primary Insertions: Syndiospecific Propene Polymerization by Brookhart-Type Nickel(II) Catalysts. In: Organometallics, 19, 2000, 1343 – 1349 |
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| 2000 | Cavallo, Luigi and Milano, Giuseppe and Pellecchia, Claudio and Guerra, Gaetano: Mechanism of unlike enantioselectivity in 1-alkene primary insertions: Syndiospecific propene polymerization by Brookhart-type Ni(II) catalysts. In: American Chemical Society, Polymer Preprints, Division of Polymer Chemistry, 41, 2000, 454 – 455 |
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| 2000 | Guerra, Gaetano and Milano, Giuseppe and Venditto, Vincenzo and Musto, Pellegrino and De Rosa, Claudio and Cavallo, Luigi: Thermoplastic molecular sieves. In: Chemistry of Materials, 12, 2000, 363 – 368 |
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| 1999 | Guerra, Gaetano and Milano, Giuseppe and Venditto, Vincenzo and Loffredo, Fausta and Ruiz De Ballesteros, Odda and Cavallo, Luigi and De Rosa, Claudio: Chemical separations by nanoporous crystalline samples of syndiotactic polystyrene. In: Macromolecular Symposia, 138, 1999, 131 – 137 |
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| 1998 | Milano, Giuseppe and Guerra, Gaetano and Cavallo, Luigi: 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). In: European Journal of Inorganic Chemistry, 1998, 1513 – 1517 |
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| 1995 | Barone, Vincenzo and Milano, Giuseppe and Orlandini, Laura and Adamo, Carlo: Proton transfer in the ground and excited electronic states of [2,2′-bipyridyl]-3,3′-diol. A semiempirical study. In: Journal of the Chemical Society, Perkin Transactions 2, 1995, 1141 – 1147 |
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