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Modeling and Simulation for Engineering Applications

Deliverables

Project online presence

Upon approval of the project, the webpage and social media accounts will be activated.

Interim report on dissemination and exploitation activities

A report and update of the activities envisioned in the Plan for Exploitation and Dissemination of Results

Draft plan for exploitation and dissemination of results

The draft plan for exploitation and dissemination of results included in the proposal will be updated by the appointed ERA Chair.

Interim report on industry and government engagement

This report will document the utilization of infrastructure by industry and government and the uptake on the expertise of the ERA Chair and the center in general

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

Polybutadiene Copolymers via Atomistic and Systematic Coarse-Grained Simulations

Author(s): Anastassia Rissanou Antonis Chazirakis Patrycja Polinska Craig Burkhart Manolis Doxastakis Vagelis Harmandaris
Published in: Macromolecules, 55/1, 2022, Page(s) 224–240, ISSN 0024-9297
Publisher: American Chemical Society
DOI: 10.1021/acs.macromol.1c01939

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, 923, 2017, Page(s) 394-415, ISSN 0550-3213
Publisher: Elsevier BV
DOI: 10.1016/j.nuclphysb.2017.08.012

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, 97/9, 2018, ISSN 2470-0010
Publisher: American Physical Society
DOI: 10.1103/physrevd.97.094504

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, 21/4, 2017, Page(s) 1141-1153, ISSN 1815-2406
Publisher: Global Science Press
DOI: 10.4208/cicp.oa-2016-0048

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, 47/50, 2016, ISSN 0931-7597
Publisher: ACS Publications
DOI: 10.1002/chin.201650259

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, 94/11, 2016, ISSN 2470-0010
Publisher: American Physical Society
DOI: 10.1103/physrevd.94.114509

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, 95/11, 2017, ISSN 2470-0010
Publisher: American Physical Society
DOI: 10.1103/physrevd.95.114514

P -wave π π scattering and the ρ resonance from lattice QCD

Author(s): Constantia Alexandrou, Luka Leskovec, Stefan Meinel, John Negele, Srijit Paul, Marcus Petschlies, Andrew Pochinsky, Gumaro Rendon, Sergey Syritsyn
Published in: Physical Review D, 96/3, 2017, ISSN 2470-0010
Publisher: American Physical Society
DOI: 10.1103/physrevd.96.034525

Backmapping coarse-grained macromolecules: An efficient and versatile machine learning approach

Author(s): Wei Li, Craig Burkhart, Patrycja Polińska, Vagelis Harmandaris, Manolis Doxastakis
Published in: The Journal of Chemical Physics, 153/4, 2020, Page(s) 041101, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0012320

Progress in computing parton distribution functions from the quasi-PDF approach

Author(s): Constantia Alexandrou, Krzysztof Cichy, Martha Constantinou, Kyriakos Hadjiyiannakou, Karl Jansen, Haralambos Panagopoulos, Aurora Scapellato, Fernanda Steffens
Published in: EPJ Web of Conferences, 175, 2018, Page(s) 06021, ISSN 2100-014X
Publisher: EDP Sciences
DOI: 10.1051/epjconf/201817506021

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, 96/5, 2017, ISSN 2470-0010
Publisher: American Physical Society
DOI: 10.1103/physrevd.96.054503

ππ P-wave resonant scattering from lattice QCD

Author(s): Srijit Paul, Constantia Alexandrou, Luka Leskovec, Stefan Meinel, John W. Negele, Marcus Petschlies, Andrew Pochinsky, Jesus Gumaro Rendon Suzuki, Sergey Syritsyn
Published in: EPJ Web of Conferences, 175, 2018, Page(s) 05022, ISSN 2100-014X
Publisher: EPD Sciences
DOI: 10.1051/epjconf/201817505022

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, 96/5, 2017, ISSN 2470-0010
Publisher: American Physical Society
DOI: 10.1103/physrevd.96.054516

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, 140/3, 2018, Page(s) 1035-1048, ISSN 0002-7863
Publisher: American Chemical Society
DOI: 10.1021/jacs.7b11009

Dynamics and Rheology of Polymer Melts via Hierarchical Atomistic, Coarse-Grained, and Slip-Spring Simulations

Author(s): Alireza F. Behbahani, Ludwig Schneider, Anastassia Rissanou, Anthony Chazirakis, Petra Bačová, Pritam Kumar Jana, Wei Li, Manolis Doxastakis, Patrycja Polińska, Craig Burkhart, Marcus Müller, Vagelis A. Harmandaris
Published in: Macromolecules, 54/6, 2021, Page(s) 2740-2762, ISSN 0024-9297
Publisher: American Chemical Society
DOI: 10.1021/acs.macromol.0c02583

Simulation of an ensemble of N f = 2 + 1 + 1 twisted mass cloverimproved fermions at physical quark masses

Author(s): Jacob Finkenrath, Constantia Alexandrou, Simone Bacchio, Panagiotis Charalambous, Petros Dimopoulos, Roberto Frezzotti, Karl Jansen, Bartosz Kostrzewa, Giancarlo Rossi, Carsten Urbach
Published in: EPJ Web of Conferences, 175, 2018, Page(s) 02003, ISSN 2100-014X
Publisher: EPD Sciences
DOI: 10.1051/epjconf/201817502003

Cold NH–NH collisions in a magnetic field: Basis set convergence versus sensitivity to the interaction potential

Author(s): Yu V Suleimanov, Timur V Tscherbul
Published in: Journal of Physics B: Atomic, Molecular and Optical Physics, 49/20, 2016, Page(s) 204002, ISSN 0953-4075
Publisher: Institute of Physics Publishing
DOI: 10.1088/0953-4075/49/20/204002

Computation of parton distributions from the quasi-PDF approach at the physical point

Author(s): Constantia Alexandrou, Simone Bacchio, Krzysztof Cichy, Martha Constantinou, Kyriakos Hadjiyiannakou, Karl Jansen, Giannis Koutsou, Aurora Scapellato, Fernanda Steffens
Published in: EPJ Web of Conferences, 175, 2018, Page(s) 14008, ISSN 2100-014X
Publisher: EDP Sciences
DOI: 10.1051/epjconf/201817514008

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, 20/46, 2018, Page(s) 29503-29512, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/c8cp06037a

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, 97/3, 2018, ISSN 2470-0010
Publisher: American Physical Society
DOI: 10.1103/physrevd.97.034506

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, 220, 2017, Page(s) 97-121, ISSN 0010-4655
Publisher: Elsevier BV
DOI: 10.1016/j.cpc.2017.06.021

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, 95/9, 2017, ISSN 2470-0010
Publisher: American Physical Society
DOI: 10.1103/physrevd.95.094515

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, 94/3, 2016, ISSN 2470-0010
Publisher: American Physical Society
DOI: 10.1103/physrevd.94.034502

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, 121/11, 2018, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.121.112001

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, 96/3, 2017, ISSN 2470-0010
Publisher: American Physical Society
DOI: 10.1103/physrevd.96.034503

Interface and Interphase in Polymer Nanocomposites with Bare and Core-Shell Metal Gold Nanoparticles

Author(s): Albert J. Power, Ioannis N. Remediakis, Vagelis Harmandaris
Published in: Polymers, 13/4, 2021, Page(s) 541, ISSN 2073-4360
Publisher: MDPI
DOI: 10.3390/polym13040541

Structure and Thermal Stability of wtRop and RM6 Proteins through All-atom Molecular Dynamics Simulations and Experiments

Author(s): Maria Arnittali, Anastassia N. Rissanou, Maria Amprazi, Michael Kokkinidis and and Vagelis Harmandaris
Published in: International Journal of Molecular Sciences, 22/11, 2021, Page(s) 5931, ISSN 1422-0067
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/ijms22115931

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, 97/1, 2018, ISSN 2470-0010
Publisher: American Physical Society
DOI: 10.1103/physrevd.97.014508

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, 119/14, 2017, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.119.142002

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, 97/7, 2018, ISSN 2470-0010
Publisher: American Physical Society
DOI: 10.1103/physrevd.97.074503

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, 4/6, 2018, Page(s) eaar3417, ISSN 2375-2548
Publisher: Science Advances
DOI: 10.1126/sciadv.aar3417

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, 98/9, 2018, ISSN 2470-0010
Publisher: Amrerican Physical Society
DOI: 10.1103/physrevd.98.091503

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, 95/3, 2017, ISSN 2470-0010
Publisher: Americal Physical Society
DOI: 10.1103/physrevd.95.034505

Strongly increasing heat extremes in the Middle East and North Africa (MENA) in the 21st century

Author(s): J. Lelieveld, Y. Proestos, P. Hadjinicolaou, M. Tanarhte, E. Tyrlis, G. Zittis
Published in: Climatic Change, 137/1-2, 2016, Page(s) 245-260, ISSN 0165-0009
Publisher: Reidel Pub. Co.
DOI: 10.1007/s10584-016-1665-6

Conformations and Dynamics of Polymer Chains in Cis and Trans Polybutadiene/Silica Nanocomposites through Atomistic Simulations: From the Unentangled to the Entangled Regime

Author(s): Alireza F. Behbahani, Anastassia Rissanou, Giorgos Kritikos, Manolis Doxastakis, Craig Burkhart, Patrycja Polińska, Vagelis A. Harmandaris
Published in: Macromolecules, 53/15, 2020, Page(s) 6173-6189, ISSN 0024-9297
Publisher: American Chemical Society
DOI: 10.1021/acs.macromol.0c01030

From Order to Disorder of Alkanethiol Self-Assembled Monolayers on Complex Au (211), (221), and (311) Surfaces: Impact of the Substrate

Author(s): Dimitrios Stefanakis*, Vangelis Harmandaris*, Georgios Kopidakis, Ioannis Remediakis
Published in: The Journal of Physical Chemistry C, 125/6, 2021, Page(s) 3495–3508, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.0c08328

Droplet motion on chemically heterogeneous substrates with mass transfer. I. Two-dimensional dynamics

Author(s): Danny Groves, Nikos Savva
Published in: Physical Review Fluids, 6, 2021, Page(s) 123601, ISSN 2469-990X
Publisher: APS
DOI: 10.1103/physrevfluids.6.123601

Dynamical heterogeneities in non-entangled polystyrene and poly(ethylene oxide) star melts

Author(s): P. Bačová, E. Gkolfi, L. G. D. Hawke and V. Harmandaris
Published in: Physics of Fluids, 32/12, 2020, Page(s) 127117, ISSN 1070-6631
Publisher: American Institute of Physics
DOI: 10.1063/5.0031856

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, 96/5, 2017, ISSN 2470-0010
Publisher: American Physical Society
DOI: 10.1103/physrevd.96.054507

Coupling between Polymer Conformations and Dynamics Near Amorphous Silica Surfaces: A Direct Insight from Atomistic Simulations

Author(s): Petra Bačová, Wei Li, Alireza F. Behbahani, Craig Burkhart, Patrycja Polińska, Manolis Doxastakis, Vagelis Harmandaris
Published in: Nanomaterials, 11/8, 2021, Page(s) 2075, ISSN 2079-4991
Publisher: MDPI
DOI: 10.3390/nano11082075

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, 98/5, 2018, ISSN 2470-0010
Publisher: American Physical Society
DOI: 10.1103/PhysRevD.98.054518

Progress Variable Variance and Filtered Rate Modelling Using Convolutional Neural Networks and Flamelet Methods

Author(s): Z. M. Nikolaou, C. Chrysostomou, L. Vervisch, S. Cant
Published in: Flow, Turbulence and Combustion, 103/2, 2019, Page(s) 485-501, ISSN 1386-6184
Publisher: Kluwer Academic Publishers
DOI: 10.1007/s10494-019-00028-w

Droplet motion on chemically heterogeneous substrates with mass transfer. II. Three-dimensional dynamics

Author(s): Nikos Savva, Danny Groves
Published in: Physical Review Fluids, 6, 2021, Page(s) 123602, ISSN 2469-990X
Publisher: APS Physics
DOI: 10.1103/physrevfluids.6.123602

Low-lying baryon masses using N f = 2 twisted mass clover-improved fermions directly at the physical pion mass

Author(s): C. Alexandrou, C. Kallidonis
Published in: Physical Review D, 96/3, 2017, ISSN 2470-0010
Publisher: American Physical Society
DOI: 10.1103/physrevd.96.034511

Connected and disconnected contributions to nucleon axial form factors using N f = 2 twisted mass fermions at the physical point

Author(s): Constantia Alexandrou, Martha Constantinou, Kyriakos Hadjiyiannakou, Karl Jansen, Christos Kallidonis, Giannis Koutsou, Alejandro Vaquero Avilés-Casco
Published in: EPJ Web of Conferences, 175, 2018, Page(s) 06003, ISSN 2100-014X
Publisher: EDP Sciences
DOI: 10.1051/epjconf/201817506003

Bound Layer Polymer Behavior on Graphene and Graphene Oxide Nanosheets

Author(s): Georgios Kritikos, Anastassia N. Rissanou, Vagelis Harmandaris, Kostas Karatasos
Published in: Macromolecules, 53/15, 2020, Page(s) 6190-6203, ISSN 0024-9297
Publisher: American Chemical Society
DOI: 10.1021/acs.macromol.0c01040

π γ → π π transition and the ρ radiative decay width from lattice QCD

Author(s): Constantia Alexandrou, Luka Leskovec, Stefan Meinel, John Negele, Srijit Paul, Marcus Petschlies, Andrew Pochinsky, Gumaro Rendon, Sergey Syritsyn
Published in: Physical Review D, 98/7, 2018, ISSN 2470-0010
Publisher: American Physical Society
DOI: 10.1103/physrevd.98.074502

Self-assembly of Alanine-Isoleucine and Isoleucine-Isoleucine Dipeptides through Atomistic Simulations and Experiments

Author(s): Anastassia N. Rissanou, Georgios Simatos, Panagiota Siachouli, Vagelis Harmandaris, Anna Mitraki
Published in: The Journal of Physical Chemistry B, 124/33, 2020, Page(s) 7102-7114, ISSN 1520-6106
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcb.0c03025

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, 20/6, 2018, Page(s) 4404-4414, ISSN 1463-9076
Publisher: Royal Society of Chemistry
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, 121/11, 2018, ISSN 0031-9007
Publisher: American Physical Society
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, 4/6, 2018, Page(s) eaar3417, ISSN 2375-2548
Publisher: AAAS
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, 934, 2018, Page(s) 498-520, ISSN 0550-3213
Publisher: Elsevier BV
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, 19/43, 2017, Page(s) 29170-29176, ISSN 1463-9076
Publisher: Royal Society of Chemistry
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, 97/3, 2018, ISSN 2470-0010
Publisher: Physical Review D
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, 12/6, 2018, Page(s) 1324-1337, ISSN 1932-4553
Publisher: Institute of Electrical and Electronics Engineers
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, 9/9, 2018, Page(s) 2133-2137, ISSN 1948-7185
Publisher: American Chemical Society
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, 20/46, 2018, Page(s) 29503-29512, ISSN 1463-9076
Publisher: Royal Society of Chemistry
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, 100, 2018, Page(s) 107-160, ISSN 0146-6410
Publisher: Pergamon Press Ltd.
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, 97/9, 2018, ISSN 2470-0010
Publisher: American Physical Society
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, 97/1, 2018, ISSN 2470-0010
Publisher: American Physical Society
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, 97/7, 2018, ISSN 2470-0010
Publisher: American Physical Society
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, 98/5, 2018, ISSN 2470-0010
Publisher: American Physical Society
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, 20/41, 2018, Page(s) 26752-26763, ISSN 1463-9076
Publisher: Royal Society of Chemistry
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, 98/9, 2018, ISSN 2470-0010
Publisher: American Physical Society
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, 140/3, 2018, Page(s) 1035-1048, ISSN 0002-7863
Publisher: American Chemical Society
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, 96/3, 2017, ISSN 2470-0010
Publisher: American Physical Society
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, 96/5, 2017, ISSN 2470-0010
Publisher: American Physical Society
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, 119/14, 2017, ISSN 0031-9007
Publisher: American Physical Society
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, 58/2, 2017, ISSN 0177-7963
Publisher: Springer Verlag
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
Publisher: European Geosciences Union
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, 121/9, 2017, Page(s) 1916-1923, ISSN 1089-5639
Publisher: American Chemical Society
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, 18/1, 2017, ISSN 1471-2105
Publisher: BioMed Central
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, 19/1, 2017, Page(s) 480-486, ISSN 1463-9076
Publisher: Royal Society of Chemistry
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, 19/29, 2017, Page(s) 19341-19351, ISSN 1463-9076
Publisher: Royal Society of Chemistry
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, 137, 2017, Page(s) 01004, ISSN 2100-014X
Publisher: EDP Sciences
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, 220, 2017, Page(s) 97-121, ISSN 0010-4655
Publisher: Elsevier BV
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, 95/11, 2017, ISSN 2470-0010
Publisher: American Physical Society
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, 96/5, 2017, ISSN 2470-0010
Publisher: American Physical Society
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, 923, 2017, Page(s) 394-415, ISSN 0550-3213
Publisher: Elsevier BV
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, 137, 2017, Page(s) 01003, ISSN 2100-014X
Publisher: EDP Sciences
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, 95/3, 2017, ISSN 2470-0010
Publisher: American Physical Society
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, 96/1, 2017, ISSN 2470-0010
Publisher: American Physical Society
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, 116/25, 2016, ISSN 0031-9007
Publisher: American Physical Society
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, 96/5, 2017, ISSN 2470-0010
Publisher: American Physical Society
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, 9/2, 2018, Page(s) 257-269, ISSN 1309-1042
Publisher: Turkish National Committee for Air Pollution Research (TUNCAP)
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, 94/7, 2016, ISSN 2470-0010
Publisher: American Physical Society
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, 95/9, 2017, ISSN 2470-0010
Publisher: American Physical Society
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, 21/4, 2017, Page(s) 1141-1153, ISSN 1815-2406
Publisher: Global Science Press
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, 94/3, 2016, ISSN 2470-0010
Publisher: American Physical Society
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, 94/11, 2016, ISSN 2470-0010
Publisher: American Physical Society
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, 93/7, 2016, ISSN 2470-0010
Publisher: American Physical Society
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, 47/50, 2016, ISSN 0931-7597
Publisher: Fachinformationszentrum Chemie
DOI: 10.1002/chin.201650259

Gradient of Segmental Dynamics in Stereoregular Poly(Methyl Methacrylate) Melts Confined between Pristine or Oxidized Graphene Sheets

Author(s): Alireza F. Behbahani, Ludwig Schneider, Anastassia Rissanou, Anthony Chazirakis, Petra Bačová, Pritam Kumar Jana, Wei Li, Manolis Doxastakis, Patrycja Polińska, Craig Burkhart, Marcus Müller, Vagelis A. Harmandaris
Published in: Polymers, 13/5, 2021, Page(s) 830, ISSN 2073-4360
Publisher: MDPI
DOI: 10.3390/polym13050830

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, 96/1, 2017, ISSN 2470-0010
Publisher: American Physical Society
DOI: 10.1103/physrevd.96.014513

Large-Scale Modelling of the Environmentally-Driven Population Dynamics of Temperate Aedes albopictus (Skuse)

Author(s): Kamil Erguler, Stephanie E. Smith-Unna, Joanna Waldock, Yiannis Proestos, George K. Christophides, Jos Lelieveld, Paul E. Parham
Published in: PLOS ONE, 11/2, 2016, Page(s) e0149282, ISSN 1932-6203
Publisher: Public Library of Science
DOI: 10.1371/journal.pone.0149282

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, 94/7, 2016, ISSN 2470-0010
Publisher: American Physical Society
DOI: 10.1103/physrevd.94.074508

Multigrid accelerated simulations for Twisted Mass fermions

Author(s): Simone Bacchio, Constantia Alexandrou, Jacob Finkerath
Published in: EPJ Web of Conferences, 175, 2018, Page(s) 02002, ISSN 2100-014X
Publisher: EDP Sciences
DOI: 10.1051/epjconf/201817502002

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, 137, 2017, Page(s) 01003, ISSN 2100-014X
Publisher: EDP Sciences
DOI: 10.1051/epjconf/201713701003

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, 100, 2018, Page(s) 107-160, ISSN 0146-6410
Publisher: Pergamon Press Ltd.
DOI: 10.1016/j.ppnp.2018.01.007

How Does the Number of Arms Affect the Properties of Mikto-Arm Stars in a Selective Oligomeric Matrix? Insights from Atomistic Simulations

Author(s): Petra Bačová, Emmanouil Glynos, Spiros H. Anastasiadis, Vagelis Harmandaris
Published in: ACS Omega, 6/2, 2021, Page(s) 1138-1148, ISSN 2470-1343
Publisher: ACS Publications
DOI: 10.1021/acsomega.0c04167

Mechanical properties of glassy polymer nanocomposites via atomistic and continuum models: The role of interphases

Author(s): Hilal Reda Anthony Chazirakis Alireza F. Behbahani Nikos Savva Vangelis Harmandaris
Published in: Computer Methods in Applied Mechanics and Engineering, 395, 2022, Page(s) 114905, ISSN 0045-7825
Publisher: Elsevier BV
DOI: 10.1016/j.cma.2022.114905

Mikto-Arm Stars as Soft-Patchy Particles: From Building Blocks to Mesoscopic Structures

Author(s): Petra Bačová, Dimitris G. Mintis, Eirini Gkolfi, Vagelis Harmandaris
Published in: Polymers, 13/7, 2021, Page(s) 1114, ISSN 2073-4360
Publisher: MDPI Publishers
DOI: 10.3390/polym13071114

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, 137, 2017, Page(s) 01004, ISSN 2100-014X
Publisher: EDP Sciences
DOI: 10.1051/epjconf/201713701004

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

Author(s): G. Koutsou
Published in: Light Cone 2016, 2018, Page(s) 63-70, ISBN 978-3-319-65731-8
Publisher: Springer International Publishing
DOI: 10.1007/978-3-319-65732-5_10

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, 11198, 2018, Page(s) 435-446, ISBN 978-3-030-01770-5
Publisher: Springer International Publishing
DOI: 10.1007/978-3-030-01771-2_28

Modeling the evolution of COVID-19

Author(s): Alexandrou, Constantia; Harmandaris, Vangelis; Irakleous, Anastasios; Koutsou, Giannis; Savva, Nikos
Published in: 2020
Publisher: N/A

Modelling turbulent premixed flames using convolutional neural networks: application to sub-grid scale variance and filtered reaction rate

Author(s): Zacharias M. Nikolaou, Charalambos Chrysostomou, Luc Vervisch, Stewart Cant
Published in: 2018
Publisher: physics.flu-dyn

Nucleon spin structure from lattice QCD

Author(s): Kyriakos Hadjiyiannakou, Constantia Alexandrou, Martha Constantinou, Karl Jansen, Christos Kallidonis, Giannis Koutsou, Alejandro Vaquero
Published in: Proceedings of XXVI International Workshop on Deep-Inelastic Scattering and Related Subjects — PoS(DIS2018), 2018, Page(s) 148
Publisher: Sissa Medialab
DOI: 10.22323/1.316.0148