P. Carbone

发表

Tunable sieving of ions using graphene oxide membranes.

Sarah J. Haigh, Irina V. Grigorieva, Paola Carbone, 2017, Nature nanotechnology.

Backmapping coarse-grained polymer models under sheared nonequilibrium conditions.

Florian Müller-Plathe, Paola Carbone, Giuseppe Milano, 2009, Physical chemistry chemical physics : PCCP.

Effect of Chain Length on the Partition Properties of Poly(ethylene oxide): Comparison between MARTINI Coarse-Grained and Atomistic Models.

Tseden Taddese, P. Carbone, 2017, The journal of physical chemistry. B.

How good are coarse-grained polymer models? A comparison for atactic polystyrene.

F. Müller-Plathe, N. V. D. van der Vegt, H. A. Karimi‐Varzaneh, 2012, Chemphyschem : a European journal of chemical physics and physical chemistry.

In Silico Design and Characterization of Graphene Oxide Membranes with Variable Water Content and Flake Oxygen Content

Christopher D. Williams, F. Siperstein, P. Carbone, 2019, ACS nano.

Coarse‐grained methods for polymeric materials: enthalpy‐ and entropy‐driven models

C. Avendaño, P. Carbone, 2014 .

Molecular dynamics simulations of polyaminoamide (PAMAM) dendrimer aggregates: molecular shape, hydrogen bonds and local dynamics

F. Müller-Plathe, P. Carbone, 2009 .

A novel multiscale model for the simulation of polymer flash nano-precipitation

D. Marchisio, P. Carbone, N. D. Pasquale, 2017 .

Hydrogen bonding and dynamic crossover in polyamide-66: A molecular dynamics simulation study

F. Müller-Plathe, H. A. Karimi‐Varzaneh, P. Carbone, 2008 .

Scaling Behavior of Polymers at Liquid/Liquid Interfaces.

Tseden Taddese, D. Cheung, P. Carbone, 2015, ACS macro letters.

Relationship between the Affinity of PEO-PPO-PEO Block Copolymers for Biological Membranes and Their Cellular Effects

C. Alexander, G. Mantovani, D. Górecki, 2012, Pharmaceutical Research.

Adsorption of amphiphilic grafted polymers as polymer corrosion inhibitors: insights from mesoscopic simulations.

M. Lísal, I. Pagonabarraga, P. Carbone, 2022, Physical chemistry chemical physics : PCCP.

Wettability of Graphite Under 2d Confinement

Fausto Martelli, P. Carbone, J. Elliott, 2022, SSRN Electronic Journal.

Do specific ion effects determine performance of aqueous graphene-based supercapacitors? Perspectives from multiscale QMMD simulations

A. Troisi, P. Carbone, J. Elliott, 2022 .

Van der Waals pressure and its effect on trapped interlayer molecules

S. Haigh, A. Geim, R. Nair, 2016, Nature Communications.

The relationship between wormlike micelle scission free energy and micellar composition: The case of Sodium Laurylethersulphate and Cocamidopropyl Betaine.

Richard L. Anderson, Maria Panoukidou, A. Del Regno, 2020, Langmuir : the ACS journal of surfaces and colloids.

The Role of Surface Ionisation in the Hydration-Induced Swelling of Graphene Oxide Membranes

Christopher D. Williams, P. Carbone, Mohd Rafie Bin Shaharudin, 2022, SSRN Electronic Journal.

A multiscale approach to model hydrogen bonding: The case of polyamide.

Richard J. Gowers, P. Carbone, 2015, The Journal of chemical physics.

Fast dynamics in coarse-grained polymer models: the effect of the hydrogen bonds.

F. Müller-Plathe, H. A. Karimi‐Varzaneh, P. Carbone, 2008, The Journal of chemical physics.

Effect of strain on the photoisomerization and stability of a congested azobenzenophane: a combined experimental and computational study.

A. Credi, M. Di Stefano, F. Negri, 2006, The journal of physical chemistry. A.

Ab initio molecular modeling of 13C NMR chemical shifts of polymers. 1. Ethylene–norbornene copolymers

P. Carbone, M. Ragazzi, D. Ferro, 2002 .

Unexpected Like-Charge Self-Assembly of a Biguanide-Based Antimicrobial Polyelectrolyte.

A. Troisi, P. Carbone, A. Zaki, 2016, The journal of physical chemistry letters.

Do Specific Ion Effects Influence the Physical Chemistry of Aqueous Graphene-Based Supercapacitors? Perspectives from Multiscale Qmmd Simulations

A. Troisi, P. Carbone, J. Elliott, 2022, SSRN Electronic Journal.

Amphiphilic copolymers change the nature of the ordered-to-disordered phase transition of lipid membranes from discontinuous to continuous.

P. Carbone, A. Zaki, 2019, Physical chemistry chemical physics : PCCP.

Simulation of macromolecule self-assembly in solution: A multiscale approach

D. Marchisio, A. Barresi, P. Carbone, 2015 .

Scaling behaviour of polymers at liquid/liquid interfaces

D. Cheung, P. Carbone, 2015 .

The electrochemical double layer at the graphene/aqueous electrolyte interface: what we can learn from simulations, experiments, and theory

R. Dryfe, P. Carbone, A. Papaderakis, 2022, Journal of Materials Chemistry C.

Reply to: Random interstratification in hydrated graphene oxide membranes and implications for seawater desalination

Christopher D. Williams, S. Haigh, I. Grigorieva, 2022, Nature Nanotechnology.

Propene-norbornene copolymers: Synthesis and analysis of polymer structure by 13C NMR spectroscopy and ab initio chemical shift computations

F. Bertini, P. Carbone, M. Ragazzi, 2003 .

Gas-phase ion chemistry in the ternary SiH4-C3H6-NH3 system.

L. Operti, R. Rabezzana, G. Vaglio, 2002, Journal of mass spectrometry : JMS.

Constant Chemical Potential-Quantum Mechanical-Molecular Dynamics simulations of the Graphene-electrolyte double layer

M. Salvalaglio, P. Carbone, J. Elliott, 2022, 2212.03990.

Local and global dynamics of multi-resolved polymer chains: Effects of the interactions atoms-beads on the dynamic of the chains.

P. Carbone, N. Di Pasquale, 2017, The Journal of chemical physics.

Ab initio molecular modeling of 13C NMR chemical shifts of polymers. 2. Propene-norbornene copolymers

P. Carbone, M. Ragazzi, Laura Boggioni, 2003 .

Propene-norbornene copolymers: Synthesis and microstructure

P. Carbone, M. Ragazzi, Laura Boggioni, 2001 .

Glass Transition Temperature and Chain Flexibility of Ethylene-Norbornene Copolymers from Molecular Dynamics Simulations

P. Carbone, A. Rapallo, M. Ragazzi, 2006 .

Selective Removal of Technetium from Water Using Graphene Oxide Membranes.

Christopher D. Williams, P. Carbone, C. D. Williams, 2016, Environmental science & technology.

Effective Polarization in Pair-Wise Potentials at the Graphene-Electrolyte Interface.

Christopher D. Williams, A. Troisi, J. Dix, 2017, The journal of physical chemistry letters.

A classical force field for tetrahedral oxyanions developed using hydration properties: The examples of pertechnetate (TcO4(-)) and sulfate (SO4(2-)).

Christopher D. Williams, P. Carbone, C. D. Williams, 2015, The Journal of chemical physics.

Precise and Ultrafast Molecular Sieving Through Graphene Oxide Membranes

I. V. Grigorieva, V. G. Kravets, V. Kravets, 2014, Science.

Constructing the phase diagram of sodium laurylethoxysulfate using dissipative particle dynamics.

Richard L. Anderson, Paola Carbone, Annalaura Del Regno, 2019, Journal of colloid and interface science.

Comparison of equilibrium techniques for the viscosity calculation from DPD simulations.

Maria Panoukidou, P. Carbone, C. Wand, 2021, Soft matter.

Insights into the Polyhexamethylene Biguanide (PHMB) Mechanism of Action on Bacterial Membrane and DNA: A Molecular Dynamics Study.

M. Karttunen, P. Carbone, S. Sowlati-Hashjin, 2020, The journal of physical chemistry. B.

Insights into the Polyhexamethylene Biguanide (PHMB) Mechanism of Action on Bacterial Membrane and DNA: A Molecular Dynamics Study

M. Karttunen, P. Carbone, S. Sowlati-Hashjin, 2020, bioRxiv.

Coarse-graining poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) (PEO-PPO-PEO) block copolymers using the MARTINI force field.

Paola Carbone, P. Carbone, Selina Nawaz, 2014, The journal of physical chemistry. B.

An experimental rheological phase diagram of a tri-block co-polymer in water validated against dissipative particle dynamics simulations.

D. Marchisio, R. Pasquino, N. Grizzuti, 2019, Soft matter.

Dissipative particle dynamics simulations of tri-block co-polymer and water: Phase diagram validation and microstructure identification.

D. Marchisio, I. Pagonabarraga, P. Asinari, 2018, The Journal of chemical physics.

Interactions of PEO–PPO–PEO block copolymers with lipid membranes: a computational and experimental study linking membrane lysis with polymer structure

C. Alexander, G. Mantovani, C. Bosquillon, 2012 .

Fine-graining without coarse-graining: an easy and fast way to equilibrate dense polymer melts.

F. Müller-Plathe, H. A. Karimi‐Varzaneh, P. Carbone, 2010, Faraday discussions.

Transferability of coarse-grained force fields: the polymer case.

Florian Müller-Plathe, Paola Carbone, F. Müller-Plathe, 2008, The Journal of chemical physics.

Oxidative cyclodehydrogenation reaction for the design of extended 2D and 3D carbon nanostructures: A theoretical study

K. Müllen, M. Stefano, F. Negri, 2005 .

Stability of amphiphilic dendrimers at the water/air interface.

P. Carbone, Selina Nawaz, 2011, The journal of physical chemistry. B.

Viscosity and Structural Alteration of a Coarse-Grained Model of Polystyrene under Steady Shear Flow Studied by Reverse Nonequilibrium Molecular Dynamics

F. Müller-Plathe, G. Milano, P. Carbone, 2007 .

Prediction of Bulk Density and Molecular Packing in Model Dendrimers with Different Chain Stiffness

P. Carbone, L. Lue, 2010 .

IBIsCO: A molecular dynamics simulation package for coarse‐grained simulation

Xiaoyu Chen, Hu-Jun Qian, Florian Müller-Plathe, 2011, J. Comput. Chem..

Effect of a compressed separator on the electrochemical performance of Li-ion battery

Wei Sun, P. Carbone, P. Xiao, 2023, Journal of Power Sources.

Role of Long-Range Electrostatic Interactions and Local Topology of the Hydrogen Bond Network in the Wettability of Fully and Partially Wetted Single and Multilayer Graphene

Fausto Martelli, P. Carbone, M. Chiricotto, 2021 .

Scalability of Coarse‐Grained Potentials Generated from Iterative Boltzmann Inversion for Polymers: Case Study on Polycarbonates

P. Carbone, Sudip Roy, C. K. Choudhury, 2016 .

Thermodynamics of linear and star polymers at fluid interfaces.

Tseden Taddese, D. Cheung, P. Carbone, 2015, Soft matter.

Mixing atoms and coarse-grained beads in modelling polymer melts.

D. Marchisio, P. Carbone, N. Di Pasquale, 2012, The Journal of chemical physics.

Evaluation of methods for the determination of tortuosity of Li-ion battery separators

P. Carbone, P. Xiao, Wei Sun, 2022, 2212.04988.

Cross-over in the dynamics of polymer confined between two liquids of different viscosity

Paola Carbone, P. Carbone, Giuliana Giunta, 2019, Interface Focus.

Effective Polarization in Pairwise Potentials at the Graphene-Electrolyte Interface.

A. Troisi, J. Dix, P. Carbone, 2017, The journal of physical chemistry letters.

High-throughput molecular simulations reveal the origin of ion free energy barriers in graphene oxide membranes.

F. Siperstein, P. Carbone, C. D. Williams, 2021, Nanoscale.

Dynamically Polarizable Force Fields for Surface Simulations via Multi-output Classification Neural Networks.

P. Hadjidoukas, P. Carbone, N. Di Pasquale, 2021, Journal of chemical theory and computation.

A QM/MD coupling method to model the ion-induced polarization of graphene.

A. Troisi, P. Carbone, J. Elliott, 2020, Journal of chemical theory and computation.

Design Rules for Graphene and Carbon Nanotube Solvents and Dispersants.

F. Siperstein, H. Bock, J. Dix, 2018, ACS nano.

Solvent structuring and its effect on the polymer structure and processability: the case of water-acetone poly-ε-caprolactone mixtures.

D. Marchisio, A. Barresi, P. Carbone, 2014, The journal of physical chemistry. B.

Mechanical hydrolysis imparts self-destruction of water molecules under steric confinement.

R. Shahsavari, A. Esfandiar, E. Hosseini, 2021, Physical chemistry chemical physics : PCCP.

A molecular simulation study into the stability of hydrated graphene nanochannels used in nanofluidics devices.

P. Carbone, Zixuan Wei, Mohd Rafie Bin Shaharudin, 2022, Nanoscale.

Shape persistence and bistability of planar three-fold core polyphenylene dendrimers: a molecular dynamics study.

K. Müllen, M. Di Stefano, F. Negri, 2006, The journal of physical chemistry. A.

Identification of nucleation rate parameters with MD and validation of the CFD model for polymer particle precipitation

Daniele Marchisio, Paola Carbone, N. Di Pasquale, 2013 .

Simulation of mixing and precipitation of nanoparticles for pharmaceutical applications with CFD and MD

D. Marchisio, A. Barresi, P. Carbone, 2012 .

How the Incorporation of Pluronic Block Copolymers Modulates the Response of Lipid Membranes to Mechanical Stress.

P. Carbone, A. Zaki, 2017, Langmuir : the ACS journal of surfaces and colloids.

Temperature-Transferable Coarse-Grained potentials for ethylbenzene, polystyrene, and their mixtures

Hu-Jun Qian, Florian Müller-Plathe, Hossein Ali Karimi-Varzaneh, 2008 .

Calculation of the work of adhesion of polyisoprene on graphite by molecular dynamics simulations

H. A. Karimi‐Varzaneh, P. Carbone, M. Chiricotto, 2019, Soft Materials.

Charge Diffusion in Semiconducting Polymers: Analytical Relation between Polymer Rigidity and Time Scales for Intrachain and Interchain Hopping.

Alessandro Troisi, Paola Carbone, A. Troisi, 2014, The journal of physical chemistry letters.

Constant chemical potential-quantum mechanical-molecular dynamics simulations of the graphene-electrolyte double layer.

M. Salvalaglio, P. Carbone, N. Di Pasquale, 2022, The Journal of chemical physics.

Simulation of polymeric mixed ionic and electronic conductors with a combined classical and quantum mechanical model

A. Troisi, P. Carbone, J. Elliott, 2023, Journal of materials chemistry. C.

Thermodynamics of the self-assembly of non-ionic chromonic molecules using atomistic simulations. The case of TP6EO2M in aqueous solution.

P. Carbone, A. Akinshina, A. Masters, 2015, Soft matter.

How stable are amphiphilic dendrimers at the liquid–liquid interface?

D. Cheung, P. Carbone, 2013 .

A different approach to dual-scale models

Richard Gowers, Paola Carbone, Nicodemo Di Pasquale, 2020, J. Comput. Phys..

Semantic interoperability and characterization of data provenance in computational molecular engineering pdf

Philipp Neumann, Ilian T. Todorov, Jadran Vrabec, 2019, Journal of Chemical & Engineering Data.

Why different water models predict different structures under 2D confinement

Leo Lue, Paola Carbone, James Dix, 2018, J. Comput. Chem..

Studying long-time dynamics of imidazolium-based ionic liquids with a systematically coarse-grained model.

Florian Müller-Plathe, Hossein Ali Karimi-Varzaneh, Paola Carbone, 2010, Physical chemistry chemical physics : PCCP.

Polyisoprene local dynamics in solution: Comparison between molecular dynamics simulations and high order diffusion theory

G. Penna, A. Perico, P. Carbone, 2001 .

Computational characterisation of dried and hydrated graphene oxide membranes.

F. Siperstein, P. Carbone, C. D. Williams, 2018, Nanoscale.

Reversible structural transition in nanoconfined ice

F. Peeters, J. Beheshtian, M. Neek-Amal, 2017 .

A coarse-grained model for polyphenylene dendrimers : Switching and backfolding of planar three-fold core dendrimers

Fabrizia Negri, Florian Müller-Plathe, Paola Carbone, 2007 .

Extended Charge-On-Particle Optimized Potentials for Liquid Simulation Acetone Model: The Case of Acetone-Water Mixtures.

D. Marchisio, P. Carbone, A. D. Lavino, 2018, Journal of Physical Chemistry B.

MARTINI coarse‐grained model for poly‐ε‐caprolactone in acetone‐water mixtures

D. Marchisio, P. Carbone, A. D. Lavino, 2020 .

Charge Diffusion in Semiconducting Polymers: Analytical Relation between Polymer Rigidity and Time Scales for Intrachain and Interchain Hopping.

A. Troisi, P. Carbone, 2014, The journal of physical chemistry letters.

Decoding the Interplay between Topology and Surface Charge in Graphene Oxide Membranes During Humidity Induced Swelling

P. Carbone, A. Achari, Mohd Rafie Bin Shaharudin, 2023, ACS nano.

A multiple time step scheme for multiresolved models of Macromolecules

Nicodemo Di Pasquale, Paola Carbone, Richard J. Gowers, 2014, J. Comput. Chem..