1)
Nicodemo Di Pasquale, Joshua D. Elliott, Panagiotis Hadjidoukas, and Paola Carbone. 2021.
Dynamically polarisable force-fields for surface simulations via multi-output classification Neural Networks.
arXiv-ID:
2103.16447v1
2)
Mara Chiricotto, Fausto Martelli, Giuliana Giunta, and Paola Carbone. 2021.
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.
J. Phys. Chem. C 125, 11, 6367–6377. DOI: https://doi.org/10.1021/acs.jpcc.0c11455.
DOI:
10.1021/acs.jpcc.0c11455
3)
Giuliana Giunta, Mara Chiricotto, Ian Jackson, Hossein A. Karimi-Varzaneh, and Paola Carbone. 2021.
Multiscale Modelling of Heterogeneous Fillers in Polymer Composites: the Case of Polyisoprene and Carbon-Black.
Journal of physics. Condensed matter : an Institute of Physics journal. DOI: https://doi.org/10.1088/1361-648X/abe44e.
DOI:
10.1088/1361-648X/abe44e
PubMed-ID:
33556928
4)
Martin T. Horsch, Silvia Chiacchiera, Welchy L. Cavalcanti, and Björn Schembera. 2021.
Data Technology in Materials Modelling.
Springer International Publishing, Cham. DOI: https://doi.org/10.1007/978-3-030-68597-3
ISBN:
978-3-030-68596-6
DOI:
10.1007/978-3-030-68597-3
5)
Martin Láska, Andrew O. Parry, and Alexandr Malijevský. 2021.
Breaking Cassie’s law for condensation in a nano-patterned slit.
Phys. Rev. Lett. 126, 12, 181. DOI: https://doi.org/10.1103/PhysRevLett.126.125701.
DOI:
10.1103/PhysRevLett.126.125701
arXiv-ID:
2103.16855v1
6)
Niclas Lindemann, Jürgen. E. K. Schawe, and Jorge Lacayo‐Pineda. 2021.
Kinetics of the glass transition of styrene‐butadiene‐rubber: Dielectric spectroscopy and
fast differential scanning calorimetry.
J Appl Polym Sci 138, 5, 49769. DOI: https://doi.org/10.1002/app.49769.
DOI:
10.1002/app.49769
7)
Agnese Marcato, Gianluca Boccardo, and Daniele Marchisio. 2021.
A computational workflow to study particle transport and filtration in porous media:
Coupling CFD and deep learning.
Chemical Engineering Journal 417, 1, 128936. DOI: https://doi.org/10.1016/j.cej.2021.128936.
DOI:
10.1016/j.cej.2021.128936
8)
Martin T. Horsch, Silvia Chiacchiera, Youness Bami, Georg J. Schmitz, Gabriele Mogni, Gerhard Goldbeck, and Emanuele Ghedini.
2020.
Reliable and interoperable computational molecular engineering: 2. Semantic
interoperability based on the European Materials and Modelling Ontology.
arXiv-ID:
2001.04175v1
9)
M. Chiricotto, G. Giunta, H. A. Karimi-Varzaneh, and P. Carbone. 2020.
Calculation of the work of adhesion of polyisoprene on graphite by molecular dynamics
simulations.
Soft Materials 18, 2-3, 140–149. DOI: https://doi.org/10.1080/1539445X.2019.1701497.
DOI:
10.1080/1539445X.2019.1701497
10)
Jan Dočkal, Martin Lísal, and Filip Moučka. 2020.
Molecular Force Field Development for Aqueous Electrolytes: 2. Polarizable Models
Incorporating Crystalline Chemical Potential and Their Accurate Simulations of Halite,
Hydrohalite, Aqueous Solutions of NaCl, and Solubility.
Journal of chemical theory and computation 16, 6, 3677–3688. DOI: https://doi.org/10.1021/acs.jctc.0c00161.
DOI:
10.1021/acs.jctc.0c00161
PubMed-ID:
32396723
11)
Joshua D. Elliott, Alessandro Troisi, and Paola Carbone. 2020.
A QM/MD coupling method to model the ion-induced polarization of graphene.
J. Chem. Theory Comput. 16, 8, 5253–5263. DOI: https://doi.org/10.1021/acs.jctc.0c00239.
DOI:
10.1021/acs.jctc.0c00239
arXiv-ID:
2003.11841v2
12)
Graziano Frungieri, Gianluca Boccardo, Antonio Buffo, Daniele Marchisio, Hossein A. Karimi‐Varzaneh, and Marco Vanni. 2020.
A CFD‐DEM approach to study the breakup of fractal agglomerates in an internal mixer.
Can J Chem Eng 98, 9, 1880–1892.
DOI:
10.1002/cjce.23773
13)
P. E. Hadjidoukas, A. Bartezzaghi, F. Scheidegger, R. Istrate, C. Bekas, and A.C.I. Malossi. 2020.
torcpy: Supporting task parallelism in Python.
SoftwareX 12, 1, 100517.
DOI:
10.1016/j.softx.2020.100517
14)
Matthias Heinen, René S. Chatwell, Simon Homes, Gabriela Guevara Carrión, Robin Fingerhut, Maximilian Kohns, Simon Stephan,
Martin T. Horsch, and Jadran Vrabec. 2020.
Molecular modeling and simulation: Model development, thermodynamic properties,
scaling behavior and data management.
DOI:
10.5281/zenodo.3932943
15)
Martin T. Horsch, Silvia Chiacchiera, Michael A. Seaton, Ilian T. Todorov, Karel Šindelka, Martin Lísal, Barbara Andreon, Esteban
Bayro Kaiser, Gabriele Mogni, Gerhard Goldbeck, Ralf Kunze, Georg Summer, Andreas Fiseni, Hauke Brüning, Peter Schiffels, and
Welchy L. Cavalcanti. 2020.
Ontologies for the Virtual Materials Marketplace.
Künstl Intell 34, 3, 423–428.
DOI:
10.1007/s13218-020-00648-9
16)
Martin T. Horsch, Christoph Niethammer, Gianluca Boccardo, Paola Carbone, Silvia Chiacchiera, Mara Chiricotto, Joshua D. Elliott,
Vladimir Lobaskin, Philipp Neumann, Peter Schiffels, Michael A. Seaton, Ilian T. Todorov, Jadran Vrabec, and Welchy L. Cavalcanti.
2020.
Semantic Interoperability and Characterization of Data Provenance in Computational
Molecular Engineering.
J. Chem. Eng. Data 65, 3, 1313–1329.
DOI:
10.1021/acs.jced.9b00739
17)
Alexandr Malijevský. 2020.
Filling, depinning, unbinding: Three adsorption regimes for nanocorrugated substrates.
Physical review. E 102, 1-1, 12804.
DOI:
10.1103/PhysRevE.102.012804
PubMed-ID:
32795047
18)
Martin Thomas Horsch, Silvia Chiacchiera, Michael A Seaton, Ilian T Todorov, Björn Schembera, Natalia Konchakova, and Peter
Klein. 2020.
Reliable and interoperable computational molecular engineering: 1. Pragmatic
interoperability and translation of industrial engineering problems into modelling and
simulation solutions.
Molecular and Mesoscopic Modelling in Chemical Engineering Data Science.
19)
Rahul K. Raya, Miroslav Štěpánek, Zuzana Limpouchová, Karel Procházka, Martin Svoboda, Martin Lísal, Ewa Pavlova, Athanasios
Skandalis, and Stergios Pispas. 2020.
Onion Micelles with an Interpolyelectrolyte Complex Middle Layer: Experimental
Motivation and Computer Study.
Macromolecules 53, 16, 6780–6795.
DOI:
10.1021/acs.macromol.0c00560
20)
Karel Šindelka and Martin Lísal. 2020.
Interplay between surfactant self-assembly and adsorption at hydrophobic surfaces:
insights from dissipative particle dynamics.
Molecular Physics, e1857863.
DOI:
10.1080/00268976.2020.1857863
21)
Marco Trofa and Gaetano D’Avino. 2020.
Sedimentation of Fractal Aggregates in Shear-Thinning Fluids.
Applied Sciences 10, 9, 3267.
DOI:
10.3390/app10093267
22)
Marco Trofa and Gaetano D’Avino. 2020.
Rheology of a Dilute Suspension of Aggregates in Shear-Thinning Fluids.
Micromachines 11, 4.
DOI:
10.3390/mi11040443
PubMed-ID:
32331480
23)
Simon Stephan, Martin T. Horsch, Jadran Vrabec, and Hans Hasse. 2019.
MolMod – an open access database of force fields for molecular simulations of fluids.
Molecular Simulation 45, 10, 806–814.
DOI:
10.1080/08927022.2019.1601191
