Digital Ontology-based Modelling Environment for Simulation of materials

Livrables

SimDOME wrappers for third-party software

Public available libraries to connect selected thirdparties software with SimDOME OSP T32

Final release of CUDS classes with full support for logics as needed in SimDOME T24

A set of software development tools for the creation of custom applications T57

Final release of common reference design and prototype implementation with Abstract Base Classes for internal syntactic and external semantic interfaces T23

SimDOME project website

Development of the project website and its maintenance to include all the dissemination updates from all the SimDOME project partners T61

Upscaled software release

Existing pieces of software owned by partners upscaled and integrated with the OSP through the wrapper library are released T42

SimDOME OSP release

Complete tested and packaged release of SimDOME with specific components supported for productions runs with documentation T26

SimDOME Application Engines

Fully upscaled application engines to be used within SimDOME T33

Code Collaboration Manifesto

Document describing code development workflow pull requests rviews and style considerations T21

Report on SimDOME/EMMO activities

Final report on the EMMO modules developed for the SimDOME OSP T14

EMMO/SimDOME Modelling extension

EMMO extension module in OWLDL for the use within SimDOME applications to define models T12

EMMO/SimDOME User Case extension

EMMO extension module in OWLDL for the use within SimDOME applications to define user cases T11

Final report on Code Collaboration

Report on the code development collaboration with stats on number of pulls issues and time to solve etc T21

Standards formats pecifications for EMMO-based data and user-case interoperability

Format specifications for data and user case exchange between SimDOME components T31

Report on final event and all external publications

A summary report highlighting the key learnings covered in the final event of the project A table of all the relevant external publications from project partners will be maintained on the project website by CMCL T64

Publications

Spectral Tuning and Photoisomerization Efficiency in Push–Pull Azobenzenes: Designing Principles

Auteurs: Flavia Aleotti, Artur Nenov, Luca Salvigni, Matteo Bonfanti, Mohsen M. El-Tahawy, Andrea Giunchi, Marziogiuseppe Gentile, Claudia Spallacci, Alessia Ventimiglia, Giuseppe Cirillo, Lorenzo Montali, Stefano Scurti, Marco Garavelli, Irene Conti
Publié dans: The Journal of Physical Chemistry A, Numéro 124/46, 2020, Page(s) 9513-9523, ISSN 1089-5639
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpca.0c08672

First-principles characterization of the singlet excited state manifold in DNA/RNA nucleobases

Auteurs: Vishal K. Jaiswal, Javier Segarra-Martí, Marco Marazzi, Elena Zvereva, Xavier Assfeld, Antonio Monari, Marco Garavelli, Ivan Rivalta
Publié dans: Physical Chemistry Chemical Physics, Numéro 22/27, 2020, Page(s) 15496-15508, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d0cp01823f

Multidimensional Potential Energy Surfaces Resolved at the RASPT2 Level for Accurate Photoinduced Isomerization Dynamics of Azobenzene

Auteurs: Flavia Aleotti, Lorenzo Soprani, Artur Nenov, Roberto Berardi, Alberto Arcioni, Claudio Zannoni, Marco Garavelli
Publié dans: Journal of Chemical Theory and Computation, Numéro 15/12, 2019, Page(s) 6813-6823, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.9b00561

Automatized protocol and interface to simulate QM/MM time-resolved transient absorption at TD-DFT level with COBRAMM

Auteurs: Davide Avagliano, Matteo Bonfanti, Artur Nenov, Marco Garavelli
Publié dans: Journal of Computational Chemistry, Numéro Volume 43, Numéro 24, Pages 1641-1655, 2022, ISSN 1096-987X
Éditeur: Wiley Periodicals, LLC
DOI: 10.1002/jcc.26966

Ultrafast Spectroscopy of Photoactive Molecular Systems from First Principles: Where We Stand Today and Where We Are Going

Auteurs: Irene Conti, Giulio Cerullo, Artur Nenov, Marco Garavelli
Publié dans: Journal of the American Chemical Society, Numéro 142/38, 2020, Page(s) 16117-16139, ISSN 0002-7863
Éditeur: American Chemical Society
DOI: 10.1021/jacs.0c04952

Time-domain photocurrent spectroscopy based on a common-path birefringent interferometer

Auteurs: Lukas Wolz, Constantin Heshmatpour, Antonio Perri, Dario Polli, Giulio Cerullo, Jonathan J. Finley, Erling Thyrhaug, Jürgen Hauer, Andreas V. Stier
Publié dans: Review of Scientific Instruments, Numéro 91/12, 2020, Page(s) 123101, ISSN 0034-6748
Éditeur: American Institute of Physics
DOI: 10.1063/5.0023543

QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach.

Auteurs: Davide Avagliano; Matteo Bonfanti; Marco Garavelli; Leticia González
Publié dans: Journal of chemical Theory and Computation, Numéro 8, 2021, ISSN 1549-9626
Éditeur: ACS Publications
DOI: 10.1021/acs.jctc.1c00318

Numerical and Experimental Study of Gas Phase Nanoparticle Synthesis Using NanoDOME

Auteurs: Giorgio La Civita, Edoardo Ugolini,Nicola Patelli,Alberto Piccioni, Andrea Migliori, Luca Pasquini, Emanuele Ghedini
Publié dans: Nanomaterials, 2023, ISSN 2079-4991
Éditeur: MDPI
DOI: 10.3390/nano13081317

CFD-PBE modelling of continuous Ni-Mn-Co hydroxide co-precipitation for Li-ion batteries

Auteurs: Mohsen Shiea; Andrea Querio; Antonio Buffo; Gianluca Boccardo; Daniele Marchisio
Publié dans: Chemical Engineering Research and Design, Numéro Volume 177, January 2022, Pages 461-472, 2021, ISSN 1744-3563
Éditeur: Elsevier
DOI: 10.1016/j.cherd.2021.11.008

A modelling and experimental study on the co-precipitation of Ni0.8Mn0.1Co0.1(OH)2 as precursor for battery cathodes

Auteurs: Maria Laura Para; Mojtaba Alidoost; Mohsen Shiea; Gianluca Boccardo; Antonio Buffo; Antonello A. Barresi; Daniele Marchisio
Publié dans: Chemical Engineering Science, Numéro 3, 2022, Page(s) 11, ISSN 1873-4405
Éditeur: Elsevier
DOI: 10.1016/j.ces.2022.117634

Modelling Investigation of the Thermal Treatment of Ash-Contaminated Particulate Filters

Auteurs: Chung Ting Lao; Jethro Akroyd; Alastair Smith; Neal Morgan; Kok Foong Lee; Daniel Nurkowski; Markus Kraft; Markus Kraft
Publié dans: Emission Control Science and Technology, Numéro 9, 2021, ISSN 2199-3637
Éditeur: Springer
DOI: 10.1007/s40825-021-00197-z

Tuning the Ultrafast Response of Fano Resonances in Halide Perovskite Nanoparticles

Auteurs: Paolo Franceschini, Luca Carletti, Anatoly P. Pushkarev, Fabrizio Preda, Antonio Perri, Andrea Tognazzi, Andrea Ronchi, Gabriele Ferrini, Stefania Pagliara, Francesco Banfi, Dario Polli, Giulio Cerullo, Costantino De Angelis, Sergey V. Makarov, Claudio Giannetti
Publié dans: ACS Nano, Numéro 14/10, 2020, Page(s) 13602-13610, ISSN 1936-0851
Éditeur: American Chemical Society
DOI: 10.1021/acsnano.0c05710

The influence of alcohol, carbonate and polyethers as oxygenated fuels on the soot characteristics from a CI engine

Auteurs: Yong Ren Tan, Qiren Zhu, Yichen Zong, Jiawei Lai, Maurin Salamanca, Jethro Akroyd, Wenming Yang, Markus Kraft
Publié dans: Fuel, 2023, ISSN 0016-2361
Éditeur: Elsevier BV
DOI: 10.1016/j.fuel.2022.127296

Reliable and interoperable computational molecular engineering: 2. Semantic interoperability based on the European Materials and Modelling Ontology

Auteurs: Horsch, Martin Thomas; Chiacchiera, Silvia; Bami, Youness; Schmitz, Georg J.; Mogni, Gabriele; Goldbeck, Gerhard; Ghedini, Emanuele
Publié dans: Numéro 1, 2020
Éditeur: Cornell University

Photo-Active Biological Molecular Materials: From Photoinduced Dynamics to Transient Electronic Spectroscopies

Auteurs: Conti, I., Bonfanti, M., Nenov, A., Rivalta, I., Garavelli, M.
Publié dans: QM/MM Studies of Light-responsive Biological Systems, 2020, ISBN 978-3-030-57721-6
Éditeur: Springer, Cham
DOI: 10.1007/978-3-030-57721-6_2

Simulation of continuous Ni-Mn-co hydroxide co-precipitation by compartmental population balance modelling

Auteurs: Mohsen Shiea; Querio, A.; Antonio Buffo; GIANLUCA BOCCARDO; Daniele Marchisio
Publié dans: Politecnico di Torino - IRIS, Numéro 2, 2022
Éditeur: 7th International Conference on Population Balance Modelling (PBM 2022)

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