2020

 

W. Ajili, G. P. Laurent, N. Menguy, A. Gansmuller, S. Huchette, S. Auzoux-Bordenave, N. Nassif, and T. Azais.
Chemical heterogeneities within the disordered mineral domains of aragonite platelets in nacre from the european abalone haliotis tuberculata.
The Journal of Physical Chemistry C, 124 (26): 14118–14130, jun 2020.
doi: rm10.1021/acs.jpcc.0c00280.
URL https://doi.org/10.1021/acs.jpcc.0c00280.
2017CPMXX0085.

 

B. Aslanoglu, I. Yakavets, V. Zorin, H.-P. Lassalle, F. Ingrosso, A. Monari, and S. Catak.
Optical properties of photodynamic therapy drugs in different environments: the paradigmatic case of temoporfin.
Physical Chemistry Chemical Physics, 22 (29): 16956–16964, 2020.
doi: rm10.1039/d0cp02055a.
URL https://doi.org/10.1039/d0cp02055a.
2019CPMXX0983.

 

F. Asllanaj and A. Addoum.
Simultaneous reconstruction of absorption, scattering and anisotropy factor distributions in quantitative photoacoustic tomography.
Biomedical Physics and Engineering Express, 6 (4): 045010, may 2020.
doi: rm10.1088/2057-1976/ab90a0.
URL https://doi.org/10.1088/2057-1976/ab90a0.
2017EMPPX0394.

 

J.-P. Bellot, L. Décultot, A. Jardy, S. Hans, E. Doridot, J. Delfosse, and N. McDonald.
Numerical simulation of the plasma arc melting cold hearth refining process (PAMCHR).
Metallurgical and Materials Transactions B, 51 (4): 1329–1338, may 2020.
doi: rm10.1007/s11663-020-01866-0.
URL https://doi.org/10.1007/s11663-020-01866-0.
2018M4XXX0439.

 

R. Bhar, A. Jardy, P. Chapelle, and V. Descotes.
3d numerical simulation of the var consumable electrode melting process.
Metallurgical and Materials Transactions B, 51 (6): 2492–2503, sep 2020.
doi: rm10.1007/s11663-020-01966-x.
URL https://doi.org/10.1007/s11663-020-01966-x.
2018M4XXX0439.

 

W. Blondel, S. Zaytsev, V. Colas, G. Khairallah, P. Rakotomanga, C. Soussen, E. A. Genina, C. Daul, V. Tuchin, and M. Amouroux.
Study of the impact of optical clearing on skin absorption, scattering and autofluorescence properties.
In I. P. Society, editor, 19th International Conference on Laser Optics, ICLO 2020 (6th International Symposium on Lasers in Medicine and Biophotonics), 2020 International Conference Laser Optics (ICLO), St Petersburg, Russia, Nov. 2020.
URL https://hal.archives-ouvertes.fr/hal-03018569.
2018AM2IX0877.

 

F. Boudot, P. Gaudry, A. Guillevic, N. Heninger, E. Thomé, and P. Zimmermann.
Comparing the difficulty of factorization and discrete logarithm: a 240-digit experiment.
In Advances in Cryptology – CRYPTO 2020, volume 12171 of Lecture Notes in Computer Science, pages 62–91, Santa Barbara CA, 2020. Springer.
2017AM2IX0186.

 

P. Boulet, M. C. de Weerd, E. Gaudry, J. Ledieu, and V. Fournée.
Single crystal growth, crystal structure and surface characterisation of the binary phase al45cr7.
Journal of Physics: Conference Series, 1458 (1): 012016, jan 2020.
doi: rm10.1088/1742-6596/1458/1/012016.
URL https://doi.org/10.1088/1742-6596/1458/1/012016.
2017M4XXX0108.

 

L. Boulley, D. Kandaskalov, M. C. de Weerd, S. Migot, J. Ghanbaja, S. Sturm, P. Boulet, J. Ledieu, E. Gaudry, and V. Fournée.
Investigation of the (100) and (001) surfaces of the al5fe2 intermetallic compound.
In Meeting of the International Associated Laboratory, LIA PACS2, (Online), 2020.
2017M4XXX0108.

 

F. Brix, V. Desbuis, L. Piccolo, and É. Gaudry.
Tuning adsorption energies and reaction pathways by alloying: Pdzn versus pd for co2 hydrogenation to methanol.
The Journal of Physical Chemistry Letters, 11 (18): 7672–7678, aug 2020a.
doi: rm10.1021/acs.jpclett.0c02011.
URL https://doi.org/10.1021/acs.jpclett.0c02011.
2017M4XXX0108.

 

F. Brix, V. Desbuis, L. Piccolo, and E. Gaudry.
Tuning adsorption energies and reaction pathways by alloying : Pdzn versus pd for co2 hydrogenation to methanol.
In Meeting of the International Associated Laboratory, LIA PACS2, (Online), 2020b.
2017M4XXX0108.

 

F. Brix, V. Desbuis, L. Piccolo, and E. Gaudry.
Tuning adsorption energies and reaction pathways by alloying : Pdzn versus pd for co2 reduction to methanol.
In 12eme Colloque Matériaux pour la transition environnementale, (Online), 2020c.
2017M4XXX0108.

 

M. Carrier, R. Fournet, B. Sirjean, S. Amsbury, Y. B. Alfonso, P.-Y. Pontalier, and A. Bridgwater.
Fast pyrolysis of hemicelluloses into short-chain acids: An investigation on concerted mechanisms.
Energy and Fuels, 34 (11): 14232–14248, sep 2020.
doi: rm10.1021/acs.energyfuels.0c02901.
URL https://doi.org/10.1021/acs.energyfuels.0c02901.
2018EMPPX0701.

 

D. Case, K. Belfon, I. Ben-Shalom, S. Brozell, D. Cerutti, I. T. Cheatham, V. Cruzeiro, T. Darden, R. Duke, G. Giambasu, M. Gilson, H. Gohlke, A. Goetz, R. Harris, S. Izadi, K. Kasava-jhala, A. Kovalenko, R. Krasny, T. Kurtzman, T. Lee, S. LeGrand, P. Li, C. Lin, J. Liu, T. Luchko, V. M. R. Luo, K. Merz, Y. Miao, O. Mikhailovskii, G. Monard, H. Nguyen, A. Onufriev, F. Pan, R. Q. S. Pantano, D. Roe, A. Roitberg, C. Sagui, S. Schott-Verdugo, J. Shen, C. Simmerling, N. Skrynnikov, J. Smith, J. Swails, R. Walker, J. Wang, L. Wilson, R. Wolf, X. Wu, D. York, , and P. Kollman.
Amber, 2020.
URL https://ambermd.org/CiteAmber.php.
2017CPMXX0203.

 

C. Chatelier, Y. Garreau, L. Piccolo, A. Vlad, A. Resta, J. Ledieu, V. Fournée, M.-C. de Weerd, F.-E. Picca, M. de Boissieu, R. Felici, A. Coati, and É. Gaudry.
From the surface structure to catalytic properties of al5co2(210): A study combining experimental and theoretical approaches.
The Journal of Physical Chemistry C, 124 (8): 4552–4562, jan 2020a.
doi: rm10.1021/acs.jpcc.9b09675.
URL https://doi.org/10.1021/acs.jpcc.9b09675.
2017M4XXX0108.

 

C. Chatelier, Y. Garreau, A. Vlad, J. Ledieu, A. Resta, V. Fournée, M.-C. de Weerd, A. Coati, and É. Gaudry.
Pseudo-2-fold surface of the al13co4 catalyst: Structure, stability, and hydrogen adsorption.
ACS Applied Materials and Interfaces, 12 (35): 39787–39797, jul 2020b.
doi: rm10.1021/acsami.0c09702.
URL https://doi.org/10.1021/acsami.0c09702.
2017M4XXX0108.

 

C. Chatelier, Y. Garreau, A. Vlad, J. Ledieu, A. Resta, V. Fournée, M. C. de Weerd, A. Coati, and E. Gaudry.
Structure, stability, and hydrogen adsorption of the pseudo-2-fold surface of the al13co4 catalyst.
In Meeting of the International Associated Laboratory, LIA PACS2, (Online), 2020c.
2017M4XXX0108.

 

C. Chatelier, Y. Garreau, A. Vlad, J. Ledieu, A. Resta, V. Fournée, M. C. de Weerd, A. Coati, and Émilie Gaudry.
Surface structure investigation of al13co4(010) catalyst using a combination of surface science techniques and ab initio calculations.
In journée Scientifique SOLEIL, 2020d.
2017M4XXX0108.

 

C. Chatelier, Y. Garreau, A. Vlad, J. Ledieu, A. Resta, V. Fournée, M. C. de Weerd, A. Coati, and Émilie Gaudry.
Surface structure investigation of al13co4(010) catalyst using a combination of surface science techniques and ab initio calculations.
In JSI 2020, Paris, France, 2020e.
2017M4XXX0108.

 

M. Cisternas, M. Založnik, and H. Combeau.
Macros3d.
In Agence pour la protection des programmes, IDDN.FR.001.360002.S.P.2020.000.30635, 2020.
2017M4XXX0313.

 

V. Colas, C. DAUL, G. Khairallah, M. AMOUROUX, and W. BLONDEL.
Spatially resolved diffuse reflectance and autofluorescence photon depth distribution in human skin spectroscopy: a modeling study.
In Q. Luo, X. Li, Y. Gu, and D. Zhu, editors, Optics in Health Care and Biomedical Optics X. SPIE, oct 2020.
doi: rm10.1117/12.2575069.
URL https://doi.org/10.1117/12.2575069.
2018AM2IX0877.

 

V. Diez-Cabanes, G. Prampolini, A. Francés-Monerris, A. Monari, and M. Pastore.
Iron’s wake: The performance of quantum mechanical-derived versus general-purpose force fields tested on a luminescent iron complex.
Molecules, 25 (13): 3084, jul 2020a.
doi: rm10.3390/molecules25133084.
URL https://doi.org/10.3390/molecules25133084.
2018CPMXX0602.

 

V. Diez-Cabanes, G. Prampolini, A. Francés-Monerris, A. Monari, and M. Pastore.
Iron’s wake: The performance of quantum mechanical-derived versus general-purpose force fields tested on a luminescent iron complex.
Molecules, 25 (13): 3084, jul 2020b.
doi: rm10.3390/molecules25133084.
URL https://doi.org/10.3390/molecules25133084.
2019CPMXX0983.

 

T. T. Dorini, F. Brix, C. Chatelier, A. Kokalj, and E. Gaudry.
Electronic properties of series of ultrathin aperiodic oxide films derived from abo3 on pt(111).
In Séminaire de l’école doctorale, Nancy, France, 2020a.
2017M4XXX0108.

 

T. T. Dorini, C. Chatelier, F. Brix, A. Kokalj, and E. Gaudry.
Systematic investigation of a single-layer oxide quasicrystalline approximant : structure, interaction with substrates and properties.
In Meeting of the International Associated Laboratory, LIA PACS2, (Online), 2020b.
2017M4XXX0108.

 

T. T. Dorini, C. R. Merchàn, M. Sicot, V. Fournée, and E. Gaudry.
Oxide quasicrystal approximants : Theoretical and experimental approaches.
In Meeting of the International Research Network Aperiodic IRN Aperiodic, (Online), 2020c.
2017M4XXX0108.

 

R. Dovesi, F. Pascale, B. Civalleri, K. Doll, N. M. Harrison, I. Bush, P. D’Arco, Y. Noël, M. Rérat, P. Carbonnière, M. Causà, S. Salustro, V. Lacivita, B. Kirtman, A. M. Ferrari, F. S. Gentile, J. Baima, M. Ferrero, R. Demichelis, and M. D. L. Pierre.
The CRYSTAL code, 1976 – 2020 and beyond, a long story.
The Journal of Chemical Physics, 152 (20): 204111, may 2020.
doi: rm10.1063/5.0004892.
URL https://doi.org/10.1063/5.0004892.
2018CPMXX0429.

 

K. Du, L. Cheng, J. Barthélémy, I. Sevostianov, A. Giraud, and A. Adessina.
Numerical computation of compliance contribution tensor of a concave pore embedded in a transversely isotropic matrix.
International Journal of Engineering Science, 152: 103306, jul 2020a.
doi: rm10.1016/j.ijengsci.2020.103306.
URL https://doi.org/10.1016/j.ijengsci.2020.103306.
2018OTELO0519.

 

K. Du, L. Cheng, J. Barthélémy, I. Sevostianov, A. Giraud, and A. Adessina.
Numerical computation of compliance contribution tensor of a concave pore embedded in a transversely isotropic matrix.
International Journal of Engineering Science, 152: 103306, jul 2020b.
doi: rm10.1016/j.ijengsci.2020.103306.
URL https://doi.org/10.1016/j.ijengsci.2020.103306.
2018OTELO0519.

 

K. Dubyk, T. Nychyporuk, V. Lysenko, K. Termentzidis, G. Castanet, F. Lemoine, D. Lacroix, and M. Isaiev.
Thermal properties study of silicon nanostructures by photoacoustic techniques.
Journal of Applied Physics, 127 (22): 225101, jun 2020.
doi: rm10.1063/5.0007559.
URL https://doi.org/10.1063/5.0007559.
2017EMPPX0195.

 

A. M. El-Zohry, S. Agrawal, F. D. Angelis, M. Pastore, and B. Zietz.
Critical role of protons for emission quenching of indoline dyes in solution and on semiconductor surfaces.
The Journal of Physical Chemistry C, 124 (39): 21346–21356, sep 2020.
doi: rm10.1021/acs.jpcc.0c07099.
URL https://doi.org/10.1021/acs.jpcc.0c07099.
2018CPMXX0602.

 

M. C. Fernández, M. Založnik, H. Combeau, and U. Hecht.
Thermosolutal convection and macrosegregation during directional solidification of TiAl alloys in centrifugal casting.
International Journal of Heat and Mass Transfer, 154: 119698, jun 2020.
doi: rm10.1016/j.ijheatmasstransfer.2020.119698.
URL https://doi.org/10.1016/j.ijheatmasstransfer.2020.119698.
2017M4XXX0313.

 

A. Francés-Monerris, C. Hognon, T. Douki, and A. Monari.
Photoinduced dna lesions in dormant bacteria: The peculiar route leading to spore photoproducts characterized by multiscale molecular dynamics.
Chemistry – A European Journal, 26 (62): 14236–14241, sep 2020a.
doi: rm10.1002/chem.202002484.
URL https://doi.org/10.1002/chem.202002484.
2019CPMXX0983.

 

A. Francés-Monerris, C. Hognon, T. Miclot, C. Garc&́#305;a-Iriepa, I. Iriepa, A. Terenzi, S. Grandemange, G. Barone, M. Marazzi, and A. Monari.
Molecular basis of sars-cov2 infection and rational design of potential antiviral agents: Modeling and simulation approaches.
Journal of Proteome Research, 19 (11): 4291–4315, oct 2020b.
doi: rm10.1021/acs.jproteome.0c00779.
URL https://doi.org/10.1021/acs.jproteome.0c00779.
2019CPMXX0983.

 

A. Francés-Monerris, M. Lineros-Rosa, M. A. Miranda, V. Lhiaubet-Vallet, and A. Monari.
Photoinduced intersystem crossing in dna oxidative lesions and epigenetic intermediates.
Chemical Communications, 56 (32): 4404–4407, 2020c.
doi: rm10.1039/d0cc01132k.
URL https://doi.org/10.1039/d0cc01132k.
2019CPMXX0983.

 

N. Furnon, R. Serizel, I. Illina, and S. Essid.
DNN-Based Distributed Multichannel Mask Estimation for Speech Enhancement in Microphone Arrays.
In ICASSP 2020 – 45th International Conference on Acoustics, Speech, and Signal Processing, Barcelona, Spain, May 2020.
URL https://hal.archives-ouvertes.fr/hal-02389159.
2017AM2IX0368, Submitted to ICASSP2020.

 

C. Garc&́#305;a-Iriepa, C. Hognon, A. Francés-Monerris, I. Iriepa, T. Miclot, G. Barone, A. Monari, and M. Marazzi.
Thermodynamics of the interaction between the spike protein of severe acute respiratory syndrome coronavirus-2 and the receptor of human angiotensin-converting enzyme 2. effects of possible ligands.
The Journal of Physical Chemistry Letters, 11 (21): 9272–9281, oct 2020.
doi: rm10.1021/acs.jpclett.0c02203.
URL https://doi.org/10.1021/acs.jpclett.0c02203.
2019CPMXX0983.

 

F. S. Gentile, F. Colasuonno, F. Pascale, K. E. El-Kelany, M. Causà, and R. Dovesi.
The VN defect in diamond: A quantum mechanical simulation of the vibrational spectra and EPR properties.
Carbon, 170: 600–605, dec 2020a.
doi: rm10.1016/j.carbon.2020.08.050.
URL https://doi.org/10.1016/j.carbon.2020.08.050.
2018CPMXX0429.

 

F. S. Gentile, A. Difalco, F. Pascale, S. Salustro, W. Mackrodt, and R. Dovesi.
The spectroscopic characterization of interstitial oxygen in bulk silicon: A quantum mechanical simulation.
The Journal of Chemical Physics, 152 (5): 054502, feb 2020b.
doi: rm10.1063/1.5139564.
URL https://doi.org/10.1063/1.5139564.
2018CPMXX0429.

 

B. Gerin, H. Combeau, M. Založnik, I. Poitrault, and M. Cherif.
Prediction of solidification structures in a 9.8 tonne steel ingot.
IOP Conference Series: Materials Science and Engineering, 861 (1): 012032, may 2020.
doi: rm10.1088/1757-899x/861/1/012032.
URL https://doi.org/10.1088/1757-899x/861/1/012032.
2017M4XXX0313.

 

S. Gueddida, M. Badawi, and S. Lebègue.
Grafting of iron on amorphous silica surfaces from ab-initio calculations.
The Journal of Chemical Physics, 152 (21): 214706, jun 2020a.
doi: rm10.1063/5.0007128.
URL https://doi.org/10.1063/5.0007128.
2019CPMXX0960.

 

S. Gueddida, M. Badawi, and S. Lebègue.
Tuning the silanol density of amorphous silica for the selective adsorption of phenol towards toluene: an ab initio investigation.
In 9èmes Journées de l’Association Française de l’Adsorption, Champs-sur-Marne, France, 2020b.
2019CPMXX0960.

 

S. Gueddida, S. Lebègue, and M. Badawi.
Interaction between transition metals (co, ni, and cu) systems and amorphous silica surfaces: A DFT investigation.
Applied Surface Science, 533: 147422, dec 2020c.
doi: rm10.1016/j.apsusc.2020.147422.
URL https://doi.org/10.1016/j.apsusc.2020.147422.
2017CPMXX0294.

 

S. Gueddida, S. Lebègue, and M. Badawi.
Assessing the potential of amorphous silica surfaces for the removal of phenol from biofuel: A density functional theory investigation.
The Journal of Physical Chemistry C, 124 (37): 20262–20269, aug 2020d.
doi: rm10.1021/acs.jpcc.0c06581.
URL https://doi.org/10.1021/acs.jpcc.0c06581.
2017CPMXX0294.

 

S. Gueddida, S. Lebègue, and M. Badawi.
Interaction between transition metals (co, ni, and cu) systems and amorphous silica surfaces: A dft investigation.
Applied Surface Science, 533: 147422, dec 2020e.
doi: rm10.1016/j.apsusc.2020.147422.
URL https://doi.org/10.1016/j.apsusc.2020.147422.
2019CPMXX0960.

 

S. Gueddida, S. Lebègue, and M. Badawi.
Assessing the potential of amorphous silica surfaces for the removal of phenol from biofuel: A density functional theory investigation.
The Journal of Physical Chemistry C, 124 (37): 20262–20269, aug 2020f.
doi: rm10.1021/acs.jpcc.0c06581.
URL https://doi.org/10.1021/acs.jpcc.0c06581.
2019CPMXX0960.

 

V. Haverd, B. Smith, J. G. Canadell, M. Cuntz, S. Mikaloff-Fletcher, G. Farquhar, W. Woodgate, P. R. Briggs, and C. M. Trudinger.
Higher than expected co2 fertilization inferred from leaf to global observations.
Global Change Biology, 26 (4): 2390–2402, feb 2020.
doi: rm10.1111/gcb.14950.
URL https://doi.org/10.1111/gcb.14950.
2018A2FXX0454.

 

C. Hognon, T. Miclot, C. García-Iriepa, A. Francés-Monerris, S. Grandemange, A. Terenzi, M. Marazzi, G. Barone, and A. Monari.
Role of rna guanine quadruplexes in favoring the dimerization of sars unique domain in coronaviruses.
The Journal of Physical Chemistry Letters, 11 (14): 5661–5667, jun 2020.
doi: rm10.1021/acs.jpclett.0c01097.
URL https://doi.org/10.1021/acs.jpclett.0c01097.
2019CPMXX0983.

 

M. Isaiev, X. Wang, K. Termentzidis, and D. Lacroix.
Thermal transport enhancement of hybrid nanocomposites: impact of confined water inside nanoporous silicon.
Applied Physics Letters, 117 (3): 033701, jul 2020.
doi: rm10.1063/5.0014680.
URL https://doi.org/10.1063/5.0014680.
2017EMPPX0195.

 

J.-S. Kroll-Rabotin, M. Gisselbrecht, B. Ott, R. May, J. Fröhlich, and J.-P. Bellot.
Multiscale simulation of non-metallic inclusion aggregation in a fully resolved bubble swarm in liquid steel.
Metals, 10 (4): 517, apr 2020.
doi: rm10.3390/met10040517.
URL https://doi.org/10.3390/met10040517.
2018M4XXX0439.

 

M. Lesur, C. Djerroud, K. Lim, E. Gravier, M. Idouakass, J. Moritz, J. Médina, T. Réveillé, T. Drouot, T. Cartier-Michaud, and X. Garbet.
Validity limits of the passive treatment of impurities in gyrokinetic tokamak simulations.
Nuclear Fusion, 60 (3): 036016, feb 2020.
doi: rm10.1088/1741-4326/ab6e48.
URL https://doi.org/10.1088/1741-4326/ab6e48.
2018M4XXX0251.

 

M. Lineros-Rosa, A. Francés-Monerris, A. Monari, M. A. Miranda, and V. Lhiaubet-Vallet.
Experimental and theoretical studies on thymine photodimerization mediated by oxidatively generated dna lesions and epigenetic intermediates.
Physical Chemistry Chemical Physics, 22 (44): 25661–25668, 2020.
doi: rm10.1039/d0cp04557h.
URL https://doi.org/10.1039/d0cp04557h.
2019CPMXX0983.

 

J.-C. Lizardo-Huerta, B. Sirjean, L. Verdier, R. Fournet, and P.-A. Glaude.
Kinetic modeling of the thermal destruction of lewisite.
Journal of Hazardous Materials, 398: 123086, nov 2020.
doi: rm10.1016/j.jhazmat.2020.123086.
URL https://doi.org/10.1016/j.jhazmat.2020.123086.
2018EMPPX0701.

 

G. Macetti and A. Genoni.
Quantum mechanics/extremely localized molecular orbital embedding strategy for excited states: Coupling to time-dependent density functional theory and equation-of-motion coupled cluster.
Journal of Chemical Theory and Computation, 16 (12): 7490–7506, nov 2020.
doi: rm10.1021/acs.jctc.0c00956.
URL https://doi.org/10.1021/acs.jctc.0c00956.
2019CPMXX0966.

 

G. Macetti, E. K. Wieduwilt, X. Assfeld, and A. Genoni.
Localized molecular orbital-based embedding scheme for correlated methods.
Journal of Chemical Theory and Computation, 16 (6): 3578–3596, may 2020.
doi: rm10.1021/acs.jctc.0c00084.
URL https://doi.org/10.1021/acs.jctc.0c00084.
2019CPMXX0966.

 

K. Magra, M. Darari, E. Domenichini, A. Francés-Monerris, C. Cebrián, M. Beley, M. Pastore, A. Monari, X. Assfeld, S. Haacke, and P. C. Gros.
Photophysical investigation of iron(ii) complexes bearing bidentate annulated isomeric pyridine-nhc ligands.
The Journal of Physical Chemistry C, 124 (34): 18379–18389, jul 2020.
doi: rm10.1021/acs.jpcc.0c03638.
URL https://doi.org/10.1021/acs.jpcc.0c03638.
2019CPMXX0983.

 

C. Mangold, S. Chen, G. Barbalinardo, J. Behler, P. Pochet, K. Termentzidis, Y. Han, L. Chaput, D. Lacroix, and D. Donadio.
Transferability of neural network potentials for varying stoichiometry: Phonons and thermal conductivity of mnxgey compounds.
Journal of Applied Physics, 127 (24): 244901, jun 2020.
doi: rm10.1063/5.0009550.
URL https://doi.org/10.1063/5.0009550.
2017EMPPX0195.

 

M. Marazzi, A. Francés-Monerris, M. Mourer, A. Pasc, and A. Monari.
trans-cis photoisomerization of cyclocurcumin in different environments rationalized by computational photochemistry.
Physical Chemistry Chemical Physics, 22 (8): 4749–4757, 2020.
doi: rm10.1039/c9cp06565b.
URL https://doi.org/10.1039/c9cp06565b.
2019CPMXX0983.

 

R. Mehaddi, A. Collin, P. Boulet, Z. Acem, J. Telassamou, S. Becker, F. Demeurie, and J.-Y. Morel.
Use of a water mist for smoke confinement and radiation shielding in case of fire during tunnel construction.
International Journal of Thermal Sciences, 148: 106156, Feb. 2020.
doi: rm10.1016/J.IJTHERMALSCI.2019.106156.
URL https://hal.archives-ouvertes.fr/hal-02410580.
2017EMPPX0357.

 

A. Olmedilla and M. Založnik.
3d mesoscopic modeling of settling and packing of equiaxed dendrites.
In Modeling of Casting, Welding and Advanced Solidification Processes XV, 2020.
2017M4XXX0312.

 

M. Pariente, S. Cornell, J. Cosentino, S. Sivasankaran, E. Tzinis, J. Heitkaemper, M. Olvera, F.-R. Stöter, M. Hu, J. M. Martin-Doñas, D. Ditter, A. Frank, A. Deleforge, and E. Vincent.
Asteroid: the PyTorch-based audio source separation toolkit for researchers.
In Interspeech 2020, Shanghai, China, Oct. 2020a.
URL https://hal.inria.fr/hal-02962964.
2017AM2IX0368, Fully Virtual Conference.

 

M. Pariente, S. Cornell, A. Deleforge, and E. Vincent.
Filterbank design for end-to-end speech separation.
In ICASSP 2020 – 45th International Conference on Acoustics, Speech, and Signal Processing, Barcelona, Spain, May 2020b.
URL https://hal.archives-ouvertes.fr/hal-02355623.
2017AM2IX0368.

 

M. Rérat, P. D’Arco, V. Lacivita, F. Pascale, and R. Dovesi.
From anisotropy of dielectric tensors to birefringence: a quantum mechanics approach.
Rendiconti Lincei. Scienze Fisiche e Naturali, 31 (3): 835–851, jul 2020.
doi: rm10.1007/s12210-020-00931-9.
URL https://doi.org/10.1007/s12210-020-00931-9.
2018CPMXX0429.

 

A. Segalina, J. Cerezo, G. Prampolini, F. Santoro, and M. Pastore.
Accounting for vibronic features through a mixed quantum-classical scheme: Structure, dynamics, and absorption spectra of a perylene diimide dye in solution.
Journal of Chemical Theory and Computation, 16 (11): 7061–7077, oct 2020.
doi: rm10.1021/acs.jctc.0c00919.
URL https://doi.org/10.1021/acs.jctc.0c00919.
2018CPMXX0602.

 

S. Sivasankaran.
Localization guided speech separation.
Theses, Université de Lorraine, Sept. 2020.
URL https://hal.univ-lorraine.fr/tel-02961882.
2017AM2IX0368.

 

D. Tourret, L. Sturz, A. Viardin, and M. Založnik.
Comparing mesoscopic models for dendritic growth.
IOP Conference Series: Materials Science and Engineering, 861 (1): 012002, may 2020.
doi: rm10.1088/1757-899x/861/1/012002.
URL https://doi.org/10.1088/1757-899x/861/1/012002.
2017M4XXX0312.

 

A. Viardin, Y. Souhar, M. Cisternas Fernández, M. Apel, and M. Založnik.
Mesoscopic modeling of equiaxed and columnar solidification microstructures under forced flow and buoyancy-driven flow in hypergravity: Envelope versus phase-field model.
Acta Materialia, 199: 680–694, Oct. 2020a.
doi: rm10.1016/j.actamat.2020.07.069.
URL https://hal.archives-ouvertes.fr/hal-02978797.
2017M4XXX0312.

 

A. Viardin, Y. Souhar, M. C. Fernández, M. Apel, and M. Založnik.
Mesoscopic modeling of equiaxed and columnar solidification microstructures under forced flow and buoyancy-driven flow in hypergravity: Envelope versus phase-field model.
Acta Materialia, 199: 680–694, oct 2020b.
doi: rm10.1016/j.actamat.2020.07.069.
URL https://doi.org/10.1016/j.actamat.2020.07.069.
2017M4XXX0312.

 

A. Viardin, J. Zollinger, L. Sturz, M. Apel, J. Eiken, R. Berger, U. Hecht, Y. Souhar, M. C. Fernández, and M. Založnik.
Modeling of melt flow and directional solidification in tial alloys.
In 6th International Conference on Advances in Solidification Processes (ICASP-6), 2022.
2017M4XXX0312.

 

E. K. Wieduwilt, G. Macetti, and A. Genoni.
Climbing jacob’s ladder of structural refinement: Introduction of a localized molecular orbital-based embedding for accurate x-ray determinations of hydrogen atom positions.
The Journal of Physical Chemistry Letters, 12 (1): 463–471, dec 2020.
doi: rm10.1021/acs.jpclett.0c03421.
URL https://doi.org/10.1021/acs.jpclett.0c03421.
2019CPMXX0966.

 

Émilie Gaudry.
Complex intermetallic compounds : from surface structures to surface properties.
In Seminar at the Institut des sciences chimiques de Rennes, Rennes, France, 2020a.
2017M4XXX0108.

 

Émilie Gaudry.
Catalytic properties of al-tm complex intermetallics : insights from density functional theory.
In Seminar at the Josef Stefan Institute, 2020b.
2017M4XXX0108.

 

Émilie Gaudry.
Al-co quasicrystalline approximants : surfaces structures and properties.
In Meeting of the International Associated Laboratory, LIA PACS2, (Online), 2020c.
2017M4XXX0108.

 

ÉmilieGaudry.
Research activities at ijl nancy.
In Kick Off meeting de l’IRN Aperiodic, IJL, Nancy, France, 2020.
2017M4XXX0108.