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Modeling and Simulation for Engineering Applications

Deliverables

Events

Report containing information (title, date, location, content) on significant events (conferences, seminars, workshops, training events, industry weeks) which will be organised by the project, submitted and updated on an annual basis.

Evolution of the publications in high impact journals in the relevant research fields

Introduce in the reporting tool on the Participant portal of the project peer-reviewed publications (in the particular field of research) of the coordinating entity during the three years preceding the start date of the project. The deliverable will be a one-page statement that the task has been completed.

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Publications

A combined theoretical and experimental investigation of the kinetics and dynamics of the O( 1 D) + D 2 reaction at low temperature

Author(s): Dianailys Nuñez-Reyes, Kevin M. Hickson, Pascal Larrégaray, Laurent Bonnet, Tomás González-Lezana, Yury V. Suleimanov
Published in: Physical Chemistry Chemical Physics, Issue 20/6, 2018, Page(s) 4404-4414, ISSN 1463-9076
DOI: 10.1039/c7cp07843a

Light-Cone Parton Distribution Functions from Lattice QCD

Author(s): Constantia Alexandrou, Krzysztof Cichy, Martha Constantinou, Karl Jansen, Aurora Scapellato, Fernanda Steffens
Published in: Physical Review Letters, Issue 121/11, 2018, ISSN 0031-9007
DOI: 10.1103/physrevlett.121.112001

Low temperature rates for key steps of interstellar gas-phase water formation

Author(s): Sunil S. Kumar, Florian Grussie, Yury V. Suleimanov, Hua Guo, Holger Kreckel
Published in: Science Advances, Issue 4/6, 2018, Page(s) eaar3417, ISSN 2375-2548
DOI: 10.1126/sciadv.aar3417

Non-Abelian T-duality and modular invariance

Author(s): Benjo Fraser, Dimitrios Manolopoulos, Konstantinos Sfetsos
Published in: Nuclear Physics B, Issue 934, 2018, Page(s) 498-520, ISSN 0550-3213
DOI: 10.1016/j.nuclphysb.2018.07.017

A ring polymer molecular dynamics study of the OH + H 2 (D 2 ) reaction

Author(s): J. F. Castillo, Y. V. Suleimanov
Published in: Physical Chemistry Chemical Physics, Issue 19/43, 2017, Page(s) 29170-29176, ISSN 1463-9076
DOI: 10.1039/c7cp05266a

Lattice QCD investigation of the structure of the a 0 ( 980 ) meson

Author(s): Constantia Alexandrou, Joshua Berlin, Mattia Dalla Brida, Jacob Finkenrath, Theodoros Leontiou, Marc Wagner
Published in: Physical Review D, Issue 97/3, 2018, ISSN 2470-0010
DOI: 10.1103/physrevd.97.034506

Multi-Attribute Robust Component Analysis for Facial UV Maps

Author(s): Stylianos Moschoglou, Evangelos Ververas, Yannis Panagakis, Mihalis A. Nicolaou, Stefanos Zafeiriou
Published in: IEEE Journal of Selected Topics in Signal Processing, Issue 12/6, 2018, Page(s) 1324-1337, ISSN 1932-4553
DOI: 10.1109/jstsp.2018.2877108

A Ring Polymer Molecular Dynamics Approach to Study the Transition between Statistical and Direct Mechanisms in the H 2 + H 3 + → H 3 + + H 2 Reaction

Author(s): Yury V. Suleimanov, Alfredo Aguado, Susana Gómez-Carrasco, Octavio Roncero
Published in: The Journal of Physical Chemistry Letters, Issue 9/9, 2018, Page(s) 2133-2137, ISSN 1948-7185
DOI: 10.1021/acs.jpclett.8b00783

Automated calculation of thermal rate coefficients using ring polymer molecular dynamics and machine-learning interatomic potentials with active learning

Author(s): I. S. Novikov, Y. V. Suleimanov, A. V. Shapeev
Published in: Physical Chemistry Chemical Physics, Issue 20/46, 2018, Page(s) 29503-29512, ISSN 1463-9076
DOI: 10.1039/c8cp06037a

Parton distributions and lattice QCD calculations: A community white paper

Author(s): Huey-Wen Lin, Emanuele R. Nocera, Fred Olness, Kostas Orginos, Juan Rojo, Alberto Accardi, Constantia Alexandrou, Alessandro Bacchetta, Giuseppe Bozzi, Jiunn-Wei Chen, Sara Collins, Amanda Cooper-Sarkar, Martha Constantinou, Luigi Del Debbio, Michael Engelhardt, Jeremy Green, Rajan Gupta, Lucian A. Harland-Lang, Tomomi Ishikawa, Aleksander Kusina, Keh-Fei Liu, Simonetta Liuti, Christopher Monahan,
Published in: Progress in Particle and Nuclear Physics, Issue 100, 2018, Page(s) 107-160, ISSN 0146-6410
DOI: 10.1016/j.ppnp.2018.01.007

Strange nucleon electromagnetic form factors from lattice QCD

Author(s): C. Alexandrou, M. Constantinou, K. Hadjiyiannakou, K. Jansen, C. Kallidonis, G. Koutsou, A. Vaquero Avilés-Casco
Published in: Physical Review D, Issue 97/9, 2018, ISSN 2470-0010
DOI: 10.1103/physrevd.97.094504

Pion vector form factor from lattice QCD at the physical point

Author(s): C. Alexandrou, S. Bacchio, P. Dimopoulos, J. Finkenrath, R. Frezzotti, K. Jansen, B. Kostrzewa, M. Mangin-Brinet, F. Sanfilippo, S. Simula, C. Urbach, U. Wenger
Published in: Physical Review D, Issue 97/1, 2018, ISSN 2470-0010
DOI: 10.1103/physrevd.97.014508

Topological susceptibility from twisted mass fermions using spectral projectors and the gradient flow

Author(s): Constantia Alexandrou, Andreas Athenodorou, Krzysztof Cichy, Martha Constantinou, Derek P. Horkel, Karl Jansen, Giannis Koutsou, Conor Larkin
Published in: Physical Review D, Issue 97/7, 2018, ISSN 2470-0010
DOI: 10.1103/physrevd.97.074503

Simulating twisted mass fermions at physical light, strange, and charm quark masses

Author(s): Constantia Alexandrou, Simone Bacchio, Panagiotis Charalambous, Petros Dimopoulos, Jacob Finkenrath, Roberto Frezzotti, Kyriakos Hadjiyiannakou, Karl Jansen, Giannis Koutsou, Bartosz Kostrzewa, Mariane Mangin-Brinet, Giancarlo Rossi, Silvano Simula, Carsten Urbach
Published in: Physical Review D, Issue 98/5, 2018, ISSN 2470-0010
DOI: 10.1103/physrevd.98.054518

The low temperature D + + H 2 → HD + H + reaction rate coefficient: a ring polymer molecular dynamics and quasi-classical trajectory study

Author(s): Somnath Bhowmick, Duncan Bossion, Yohann Scribano, Yury V. Suleimanov
Published in: Physical Chemistry Chemical Physics, Issue 20/41, 2018, Page(s) 26752-26763, ISSN 1463-9076
DOI: 10.1039/c8cp05398g

Transversity parton distribution functions from lattice QCD

Author(s): Constantia Alexandrou, Krzysztof Cichy, Martha Constantinou, Karl Jansen, Aurora Scapellato, Fernanda Steffens
Published in: Physical Review D, Issue 98/9, 2018, ISSN 2470-0010
DOI: 10.1103/physrevd.98.091503

Unimolecular Reaction Pathways of a γ-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods

Author(s): Colin A. Grambow, Adeel Jamal, Yi-Pei Li, William H. Green, Judit Zádor, Yury V. Suleimanov
Published in: Journal of the American Chemical Society, Issue 140/3, 2018, Page(s) 1035-1048, ISSN 0002-7863
DOI: 10.1021/jacs.7b11009

Nucleon electromagnetic form factors using lattice simulations at the physical point

Author(s): C. Alexandrou, M. Constantinou, K. Hadjiyiannakou, K. Jansen, Ch. Kallidonis, G. Koutsou, A. Vaquero Aviles-Casco
Published in: Physical Review D, Issue 96/3, 2017, ISSN 2470-0010
DOI: 10.1103/physrevd.96.034503

Nucleon axial form factors using N f = 2 twisted mass fermions with a physical value of the pion mass

Author(s): C. Alexandrou, M. Constantinou, K. Hadjiyiannakou, K. Jansen, C. Kallidonis, G. Koutsou, A. Vaquero Aviles-Casco
Published in: Physical Review D, Issue 96/5, 2017, ISSN 2470-0010
DOI: 10.1103/physrevd.96.054507

Nucleon Spin and Momentum Decomposition Using Lattice QCD Simulations

Author(s): C. Alexandrou, M. Constantinou, K. Hadjiyiannakou, K. Jansen, C. Kallidonis, G. Koutsou, A. Vaquero Avilés-Casco, C. Wiese
Published in: Physical Review Letters, Issue 119/14, 2017, ISSN 0031-9007
DOI: 10.1103/physrevlett.119.142002

Nucleon Structure and the Neutron Electric Dipole Moment from Twisted Mass Lattice QCD

Author(s): Giannis Koutsou
Published in: Few-Body Systems, Issue 58/2, 2017, ISSN 0177-7963
DOI: 10.1007/s00601-017-1265-7

Air quality modelling in the summer over the Eastern Mediterranean using WRF/Chem: Chemistry and aerosol mechanisms intercomparison

Author(s): George K. Georgiou, Theodoros Christoudias, Yiannis Proestos, Jonilda Kushta, Panos Hadjinicolaou, Jos Lelieveld
Published in: Atmospheric Chemistry and Physics Discussions, 2017, Page(s) 1-25, ISSN 1680-7375
DOI: 10.5194/acp-2017-781

Low-Temperature Experimental and Theoretical Rate Constants for the O( 1 D) + H 2 Reaction

Author(s): Kevin M. Hickson, Yury V. Suleimanov
Published in: The Journal of Physical Chemistry A, Issue 121/9, 2017, Page(s) 1916-1923, ISSN 1089-5639
DOI: 10.1021/acs.jpca.7b00722

SCOPA and META-SCOPA: software for the analysis and aggregation of genome-wide association studies of multiple correlated phenotypes

Author(s): Reedik Mägi, Yury V. Suleimanov, Geraldine M. Clarke, Marika Kaakinen, Krista Fischer, Inga Prokopenko, Andrew P. Morris
Published in: BMC Bioinformatics, Issue 18/1, 2017, ISSN 1471-2105
DOI: 10.1186/s12859-016-1437-3

An experimental and theoretical investigation of the C( 1 D) + D 2 reaction

Author(s): Kevin M. Hickson, Yury V. Suleimanov
Published in: Physical Chemistry Chemical Physics, Issue 19/1, 2017, Page(s) 480-486, ISSN 1463-9076
DOI: 10.1039/c6cp07381f

Kinetics study of the CN + CH 4 hydrogen abstraction reaction based on a new ab initio analytical full-dimensional potential energy surface

Author(s): Joaquin Espinosa-Garcia, Cipriano Rangel, Yury V. Suleimanov
Published in: Physical Chemistry Chemical Physics, Issue 19/29, 2017, Page(s) 19341-19351, ISSN 1463-9076
DOI: 10.1039/c7cp03499g

Novel applications of Lattice QCD: Parton Distributions, proton charge radius and neutron electric dipole moment

Author(s): Constantia Alexandrou
Published in: EPJ Web of Conferences, Issue 137, 2017, Page(s) 01004, ISSN 2100-014X
DOI: 10.1051/epjconf/201713701004

Investigating efficient methods for computing four-quark correlation functions

Author(s): Abdou Abdel-Rehim, Constantia Alexandrou, Joshua Berlin, Mattia Dalla Brida, Jacob Finkenrath, Marc Wagner
Published in: Computer Physics Communications, Issue 220, 2017, Page(s) 97-121, ISSN 0010-4655
DOI: 10.1016/j.cpc.2017.06.021

Nucleon scalar and tensor charges using lattice QCD simulations at the physical value of the pion mass

Author(s): C. Alexandrou, M. Constantinou, P. Dimopoulos, R. Frezzotti, K. Hadjiyiannakou, K. Jansen, C. Kallidonis, B. Kostrzewa, G. Koutsou, M. Mangin-Brinet, A. Vaquero Avilès-Casco, U. Wenger
Published in: Physical Review D, Issue 95/11, 2017, ISSN 2470-0010
DOI: 10.1103/physrevd.95.114514

Gluon momentum fraction of the nucleon from lattice QCD

Author(s): Constantia Alexandrou, Martha Constantinou, Kyriakos Hadjiyiannakou, Karl Jansen, Haralambos Panagopoulos, Christian Wiese
Published in: Physical Review D, Issue 96/5, 2017, ISSN 2470-0010
DOI: 10.1103/physrevd.96.054503

A complete non-perturbative renormalization prescription for quasi-PDFs

Author(s): Constantia Alexandrou, Krzysztof Cichy, Martha Constantinou, Kyriakos Hadjiyiannakou, Karl Jansen, Haralambos Panagopoulos, Fernanda Steffens
Published in: Nuclear Physics B, Issue 923, 2017, Page(s) 394-415, ISSN 0550-3213
DOI: 10.1016/j.nuclphysb.2017.08.012

Round table: Nucleon tomography. What can we do better today than Rutherford 100 years ago?

Author(s): N. G. Stefanis, Constantia Alexandrou, Tanja Horn, Hervé Moutarde, Ignazio Scimemi
Published in: EPJ Web of Conferences, Issue 137, 2017, Page(s) 01003, ISSN 2100-014X
DOI: 10.1051/epjconf/201713701003

Renormalization functions for N f = 2 and N f = 4 twisted mass fermions

Author(s): Constantia Alexandrou, Martha Constantinou, Haralambos Panagopoulos
Published in: Physical Review D, Issue 95/3, 2017, ISSN 2470-0010
DOI: 10.1103/physrevd.95.034505

Updated lattice results for parton distributions

Author(s): Constantia Alexandrou, Krzysztof Cichy, Martha Constantinou, Kyriakos Hadjiyiannakou, Karl Jansen, Fernanda Steffens, Christian Wiese
Published in: Physical Review D, Issue 96/1, 2017, ISSN 2470-0010
DOI: 10.1103/physrevd.96.014513

Direct Evaluation of the Quark Content of Nucleons from Lattice QCD at the Physical Point

Author(s): A. Abdel-Rehim, C. Alexandrou, M. Constantinou, K. Hadjiyiannakou, K. Jansen, Ch. Kallidonis, G. Koutsou, A. Vaquero Avilés-Casco
Published in: Physical Review Letters, Issue 116/25, 2016, ISSN 0031-9007
DOI: 10.1103/physrevlett.116.252001

Isospin-0 π π s-wave scattering length from twisted mass lattice QCD

Author(s): L. Liu, S. Bacchio, P. Dimopoulos, J. Finkenrath, R. Frezzotti, C. Helmes, C. Jost, B. Knippschild, B. Kostrzewa, H. Liu, K. Ottnad, M. Petschlies, C. Urbach, M. Werner
Published in: Physical Review D, Issue 96/5, 2017, ISSN 2470-0010
DOI: 10.1103/physrevd.96.054516

Modelling study of the atmospheric composition over Cyprus

Author(s): Jonilda Kushta, Georgios K. Georgiou, Yiannis Proestos, Theodoros Christoudias, Jos Lelieveld
Published in: Atmospheric Pollution Research, Issue 9/2, 2018, Page(s) 257-269, ISSN 1309-1042
DOI: 10.1016/j.apr.2017.09.007

Position space method for the nucleon magnetic moment in lattice QCD

Author(s): Constantia Alexandrou, Martha Constantinou, Giannis Koutsou, Konstantin Ottnad, Marcus Petschlies
Published in: Physical Review D, Issue 94/7, 2016, ISSN 2470-0010
DOI: 10.1103/physrevd.94.074508

First physics results at the physical pion mass from N f = 2 Wilson twisted mass fermions at maximal twist

Author(s): A. Abdel-Rehim, C. Alexandrou, F. Burger, M. Constantinou, P. Dimopoulos, R. Frezzotti, K. Hadjiyiannakou, C. Helmes, K. Jansen, C. Jost, C. Kallidonis, B. Knippschild, B. Kostrzewa, G. Koutsou, L. Liu, M. Mangin-Brinet, K. Ottnad, M. Petschlies, G. Pientka, G. C. Rossi, C. Urbach, U. Wenger, M. Werner
Published in: Physical Review D, Issue 95/9, 2017, ISSN 2470-0010
DOI: 10.1103/physrevd.95.094515

Adapted Nested Force-Gradient Integrators: The Schwinger Model Case

Author(s): Dmitry Shcherbakov, Matthias Ehrhardt, Jacob Finkenrath, Michael Günther, Francesco Knechtli, Michael Peardon
Published in: Communications in Computational Physics, Issue 21/4, 2017, Page(s) 1141-1153, ISSN 1815-2406
DOI: 10.4208/cicp.oa-2016-0048

Axial charges of hyperons and charmed baryons using N f = 2 + 1 + 1

Author(s): C. Alexandrou, K. Hadjiyiannakou, C. Kallidonis
Published in: Physical Review D, Issue 94/3, 2016, ISSN 2470-0010
DOI: 10.1103/physrevd.94.034502

Adaptive aggregation-based domain decomposition multigrid for twisted mass fermions

Author(s): Constantia Alexandrou, Simone Bacchio, Jacob Finkenrath, Andreas Frommer, Karsten Kahl, Matthias Rottmann
Published in: Physical Review D, Issue 94/11, 2016, ISSN 2470-0010
DOI: 10.1103/physrevd.94.114509

Neutron electric dipole moment using N f = 2 + 1 + 1

Author(s): C. Alexandrou, A. Athenodorou, M. Constantinou, K. Hadjiyiannakou, K. Jansen, G. Koutsou, K. Ottnad, M. Petschlies
Published in: Physical Review D, Issue 93/7, 2016, ISSN 2470-0010
DOI: 10.1103/physrevd.93.074503

ChemInform Abstract: Chemical Reaction Rate Coefficients from Ring Polymer Molecular Dynamics: Theory and Practical Applications

Author(s): Yury V. Suleimanov, F. Javier Aoiz, Hua Guo
Published in: ChemInform, Issue 47/50, 2016, ISSN 0931-7597
DOI: 10.1002/chin.201650259

Less is More: Univariate Modelling to Detect Early Parkinson’s Disease from Keystroke Dynamics

Author(s): Antony Milne, Katayoun Farrahi, Mihalis A. Nicolaou
Published in: Discovery Science - 21st International Conference, DS 2018, Limassol, Cyprus, October 29–31, 2018, Proceedings, Issue 11198, 2018, Page(s) 435-446
DOI: 10.1007/978-3-030-01771-2_28