2023

 

2017AM2IX0186

Tom Hubrecht, Claude-Pierre Jeannerod and Paul Zimmermann. Towards a correctly-rounded and fast power function in binary64 arithmetic, extended version of an article published in the Proceedings of Arith 2023. hal-04326201

 

2017EMPPX0195

L. Klochko, V. Mandrolko, G. Castanet, G. Pernot, F. Lemoine, K. Termentzidis, D. Lacroix, M.Isaiev, Molecular dynamics simulation of thermal transport across a solid/liquid interface created by a meniscus, Phys. Chem. Chem. Phys, 2023. hal-04046950

P. Lishchuk, A. Vashchuk, S. Rogalsky, L. Chepela, M. Borovyi, D. Lacroix, M. Isaiev, Thermal transport properties of porous silicon filled by ionic liquid nanocomposite system, Sci. Rep. 13, 5889 (2023). hal-04101473

M. Isaiev, Y. Mankovska, V. Kuryliuk, D. Lacroix, Thermal transport properties of nanoporous silicon with significant specific surface area, Appl. Phys. Lett. 24 April 2023; 122 (17): 172201. hal-04101474

M. De Vos, A. Zimmer, M. Toledo, J. Ghanbaja, E. Haye, G. Pernot, D. Lacroix, Nicolas Stein, Tuning the physico-chemical properties of SnSe films by pulse electrodeposition, Applied Surface Science, Volume 621, 156845, (2023). hal-04411192

D. Lacroix, M.I. Nkenfack, G. Pernot, M. Isaiev, Thermal properties of nanoporous materials, large scale modelling with the use of Monte Carlo phonon transport autocorrelation, J. Appl. Phys. 134, 025101 (2023). hal-04282245

 

2017M4XXX0312

A. K. Boukellal, M. Zaloznik, J.-M. Debierre, Multi-scale modeling of equiaxed dendritic solidification of Al-Cu at constant cooling rate, IOP Conference Series: Materials Science and Engineering 1281 (1) (2023) 012048. hal-04300855

M. Jancic, M. Zaloznik, G. Kosec, A sharp-interface mesoscopic model for dendritic growth, IOP Conference Series: Materials Science and Engineering 1274 (1) (2023) 012046. hal-04300783

A. Chirouf, B. Appolaire, A. Finel, Y. L. Bouar, M. Zaloznik, Investigation of diffusive grain interactions during equiaxed dendritic solidification, IOP Conference Series: Materials Science and Engineering 1281 (1) (2023) 012054. hal-04300828

 

2017CPMXX0203

Evrim Arslan, Zeynep Pinar Haslak, Gérald Monard, Ilknur Dogan, and Viktorya Aviyente. Quantum mechanical prediction of dissociation constants for thiazol-2-imine derivatives. Journal of Chemical Information and Modeling 2023, 63(10), 2992–3004.

Dorian Dupommier, Michel Boisbrun, Gerald Monard, and Corinne Comoy. Unexplored vinylic-substituted 5-benzylidenethiazolidine-2, 4-diones: Synthesis and dft/nmr stereochemical assignment. The Journal of Organic Chemistry, 88(6) :3724–3739, 2023. hal-04186308

 

2017EMPPX0317

Raj Narayan Konduru, Olivier Farges, Gilles Parent, Vincent Schick. Semi Mesh-less model for Combined Conduction-Convection-Radiative transfer: Application to Porous Heat Exchanger. International Heat Transfer Conference 17, Aug 2023, Cape Town, France. pp.10. hal-04362764

 

2017M4XXX0313

L. Gutman, J. R. Kennedy, A. K. Boukellal, F. Roch, A. Marceaux dit Clement, M. Zaloznik, J. Zollinger, Modelling of spatial distribution of segregations in large steel ingots by analysis of centimetric segregation maps, IOP Conference Series : Materials Science and Engineering 1281 (1) (2023) 012061. hal-04300718

 

2018M4XXX0118

V. Anfray and C. Chatelain, Numerical Evidence of a Universal Critical Behavior of Two-Dimensional and Three-Dimensional Random Quantum Clock and Potts Models, Phys. Rev. E 108, 014124 (2023). hal-03914122

C. Chatelain, Finite-Size Scaling of the Majority-Voter Model above the Upper Critical Dimension, Condens. Matter Phys. 26, 13202 (2023). hal-03834847

 

2018M4XXX0108

L. de Senna Junior, A. Pancotti, A. S. Kilian, A. de Siervo, R. D. Diehl, M.-C. de Weerd, J. Ledieu, E. Gaudry, V. Fournée, and G. J. P. Abreu*, “X-ray photoelectron diffraction study of the approximant Al5Co2(001) quasicrystal”, Phys. Chem. Chem. Phys., 25 (2023) 3387-3394. hal-04102043

M. Sicot, E. Gaudry, D. Pierre, Y. Lu, S. Mangin, and O.Kurnosikov*, “Bringing depth to scanning tunnelling microscopy: subsurface vision of buried nanoobjects in metals”, Nanoscale Horizons 2023. hal-04102036

C. Chatelier, K. Anand, P. Gille, M.-C. De Weerd, J. Ledieu, V. Fournée, A. Resta, A. Vlad, Y. Garreau, A. Coati, É. Gaudry*, “Revealing the Epitaxial Interface between Al13Fe4 and Al5Fe2 Enabling Atomic Al Interdiffusion”, ACS Appl. Mater. Interfaces 15 (2023) 19593-196032023. hal-04102028

J. E. Montoya Cardona, A. Salichon, N. Tarrat, E. Gaudry*, and D. Loffreda*, “Structural, Ordering and Magnetic Properties of PtNi Nanoalloys Explored by Density Functional Theory and Stability Descriptors”, J. Phys. Chem. C 127 (2023) 18043. hal-04245124

 

2018CPMXX0429

Koussai LAZAAR et al. “First Principles Calculations of Getchellite AsSbS3 in Bulk and Monolayer Structures”. In : physica status solidi (b) 260.3 (jan. 2023), p. 2200592.

Fabien PASCALE et al. “The d Orbital Multi Pattern Occupancy in a Partially Filled d Shell: The KFeF3 Perovskite as a Test Case”. In : Materials 16.4 (fev. 2023), p. 1532. hal-04446009

Fabien PASCALE et al. “The role of the A monovalent cation in the AVF3 perovskite series. A quantum mechanical investigation”. In : Physical Chemistry Chemical Physics 25.18 (2023), p. 12961-12973. hal-04446016

Neveen I. ATALLAH et al. “Extraordinary piezoelectric effect induced in two-dimensional rare earth monochalcogenides via reducing system dimensionality”. In : Journal of Materiomics 9.1 (jan. 2023), p. 72-81. hal-04446021

Simon B. HENGEVELD et al. “A Study on the Covalent Geometry of Proteins and Its Impact on Distance Geometry”. In : Geometric Science of Information. Sous la dir. de Frank NIELSEN et Frederic BARBARESCO. Cham : Springer Nature Switzerland, 2023, p. 520-530. hal-04183511

Imen Said et al. “First-principles study of the structural and electronic properties of tetragonal ZrOX (X = S, Se, and Te) monolayers and their vdW heterostructures for applications in optoelectronics and photocatalysis”. In : The Journal of Chemical Physics 158.9 (mars 2023), p. 094708.

V. Loianno et al. “The behavior of water molecules in the nanocavities of the HKUST-1 framework: A combined quantum mechanical and vibrational spectroscopy investigation”. In : Materials Today Chemistry 30 (2023), p. 101605. hal-04445999

 

2018M4XXX0708

A Massa, S Berbenni, T Schenk. Détermination de pics de diffraction aux faibles angles par FFT pour des microstructures cuboïdales de superalliages à base Nickel obtenues par la méthode de champ de phase. Colloque Plasticité 2023. hal-04301062

A Massa, S Berbenni, T Schenk. Simulation of X-ray diffraction peaks of single crystal superalloys. COLLOQUE NATIONAL MÉCAMAT 2023: Grandes transformations: aujourd’hui… demain. hal-04301089

 

2018CPMXX0602

Droghetti, F.; Amati, A. Pascale; Crochet, A.; Pastore, M.; Ruggi, A.; Natali, M. “Catalytic CO2 Reduction with Heptacoordinated Polypyridine Complexes: Switching the Selectivity via Metal Replacement”, ChemSusChem., 2023, 17 (4), e202300737. hal-04297231

Cerezo J, Gao S, Armaroli N, Ingrosso F, Prampolini G, Santoro F, Ventura B, Pastore M. “Non Phenomenological Description of the Time Resolved Emission in Solution with Quantum Classical Vibronic Approaches Application to Coumarin C153 in Methanol ”, Molecules 2023; 28, 3910. hal-04297245

Fatihi, M. Y.; Gueddida, S.; Hasnaoui, A.; Lebègue, S.; Pastore, M.* “First-Principles Modeling of the Adsorption Mechanism of Carboxylic and Phosphonic Acids onto Pristine and Defective Delafossite CuAlO2 Surfaces”, 2023, 260 (10), 2200611. hal-04297272

Lucarini, F.; Fize, J.; Morozan, A.; Droghetti, F.; Solari, E.; Scopelliti, R.; Marazzi, M.; Natali, M.; Pastore, M.*; Artero, V.; Ruggi, A. “Electro-and photochemical H2 generation by Co (II) polypyridyl-based catalysts bearing ortho-substituted pyridines”, Sust. Energy Fuels, 2023, 7 (3), 3384-3394. hal-04137967

Foucaud, Y.; Ben Jannet, A.; Caramori, S.; Canevesi, R.; Said, M.; Celzard, A.; Fierro, V.; Badawi, M.; Pastore, M.* “Hydration Mechanisms of Tungsten Trioxide Revealed by Water Adsorption Isotherms and First-Principles Molecular Dynamics Simulations”, J. Phys. Chem. C. 2023, 127 (11), 5584-5596. hal-04278825

 

2018M4XXX0251

J. Moritz, S. Heuraux, N. Lemoine, M. Lesur, E. Gravier, F. Brochard, L. Marot, P. Hiret, Thermionic emission of a tungsten surface in high heat flux plasma: PIC simulations, Phys. Plasmas 30, 083514 (2023). hal-04190773

K. Lim, X. Garbet, Y. Sarazin, E. Gravier, M. Lesur, G. Lo-Cascio, T. Rouyer, Self-consistent gyrokinetic modeling of turbulent and neoclassical tungsten transport in toroidally rotating plasmas, Phys. Plasmas 30, 082501 (2023). hal-04180521

A. Guillevic, M. Lesur, X. Garbet, P. Diamond, G. Lo-Cascio, Y. Kosuga, E. Gravier, D. Mandal, A. Ghizzo, T. Réveillé, Particle dynamics in a turbulent electric field, Phys. Plasmas 30, 052301 (2023). hal-04220177

D. Mandal, M. Lesur, E. Gravier, J.N. Sama, A. Guillevic, Y. Sarazin, X. Garbet, Global linear stability analysis of kinetic Trapped Ion Mode (TIM) in tokamak plasma using spectral method, Plasma Phys. Control. Fusion 65, 055001 (2023). hal-03864496

E. Gravier, T. Drouot, M. Lesur, A. Guillevic, G. Lo-Cascio, J. Moritz, D. Escande, G. Manfredi, Collision rates estimated from exact N-body simulations of a one-dimensional plasma, Phys. Plasmas 30, 012102 (2023). hal-03978193

A. Guillevic, Nonlinear kinetic transport in high-temperature plasmas due to turbulence and vortices in phase-space, PhD thesis, U. Lorrraine (2023). tel-04528184

 

2018OTELO0519

Kou Du, Long Cheng, Jean-François Barthélémy, Igor Sevostianov, Albert Giraud, and Ayodele Adessina. Numerical Estimation of Resistivity Contribution Tensor of a Concave Pore Embedded in a Transversely Isotropic Matrix. Advanced Structured Materials, Volume 198 (2023), Chapter 5. hal-04320395

Kou Du, Long Cheng, Jean-François Barthélémy, Igor Sevostianov, Albert Giraud, and Ayodele Adessina. Effective Thermal Conductivity of Transversely Isotropic Materials with Concave Pores. Advanced Structured Materials, Volume 198 (2023), Chapter 6. hal-04320403

 

2018EMPPX0815

A. Michel and B. Arcen. Translational and angular velocities statistics of inertial prolate ellipsoids in a turbulent channel flow up to Re τ = 1000. Journal of Fluid Mechanics, 966, 2023, pp.A 17. hal-04355209

 

2018CPMXX0294

Experimental and ab initio investigation on the effect of CO and CO 2 during hydrodeoxygenation of m-cresol over Co/SBA-15. C. A. Tales, S. Gueddida, et al., Chem. Cat. Chem. (2023) e202201327. hal-04048828

First principles study of the structural and electronic properties of tetragonal ZrOX (X = S, Se, Te) monolayers and their vdW heterostructures for applications in optoelectronics and photocatalysis. I. Said, S. Gueddida, M. Barhoumi, M. Said, and S. Lebegue, J. Chem. Phys. (2023) 158, 094708.

First Principles modeling of the adsorption mechanism of carboxylic and phosphonic acids onto pristine and defective delafossite CuAlO2 surfaces. M. Y. Fatihi, S. Gueddida, et al., physica status solidi (b) (2023) 2200611. hal-04297272

Unravelling the critical role of silanol in Pt/SiO2 for room temperature HCHO oxidation: an experimental and DFT study. S. Chen, S. Gueddida, et al., Applied Catalysis B – Environmental (2023) 122672. hal-04249843

Binuclear spin-crossover [Fe(bt)(NCS)2]2(bpm) complex: a study using first principles calculations. K. Lazaar, F. Aouaini, S. Gueddida, J. Chem. Phys. 158, 144307 (2023).

Tuning the electronic and optical properties of small organic acenedithiophene molecular crystals for photovoltaic applications: First principles calculations. K. Lazaar, S. Gueddida, M. Said, S. Lebegue, J. Chem. Phys. 159, 194304 (2023).

Band gap, Jahn-Teller deformation, octahedra rotation in transition metal perovskites LaTiO3. F. Pascale, S. Gueddida, K. Doll and R. Dovesi, Journal of Computational Chemistry (2023). hal-04445991

 

2018A2FXX0454

Knauer J, Cuntz M, Smith B, Canadell JG, Medlyn BE, Bennett AC, Caldararu S, Haverd V (2023) Higher global gross primary productivity under future climate with more advanced representations of photosynthesis, Science Advances 9(46), eadh9444.

 

2018AM2IX0877

Colas V., Amouroux M., Perrin-Mozet C., Daul C. and Blondel W. (2023) “Photometric and Monte-Carlo modeling unified approach for the calculation of spatially-resolved correction coefficients linking simulated and experi-mental diffuse reflectance spectra,” Optics Express, 31(16), 25954-25969. hal-04170118

 

2018EMPPX0394

Asllanaj, F. H. R. Fran_ca, J.R. Roche, R.J. Collet da Fonseca, O. Botella. New gas radiation model based on the principle of weighted sum of gray gases. Application to CO2-H2O mixtures at high temperature, Numerical Heat Transfer B, 2023. hal-04133402

J. Collet da Fonseca, Guilherme C. Fraga, F. Asllanaj and Francis. H. R. Fran_ca. An extension of the wide-band method based on the Weighted-Sum-of-Gray-Gases model to high pressure conditions, Proceedings of the 10th International Symposium on Radiative Transfer, RAD-23 June 12,16,2023, Thessaloniki, Greece, 2023. hal-04139866.

 

2018M4XXX0439

Kroll-Rabotin, J.-S., Gisselbrecht, M., Joishi, M., Bellot, J.-P., 2023. Comportements locaux d’inclusions dans les réacteurs métallurgiques : agrégation et dépôt aux parois, Société Française de Génie des Procédés 2022. hal-04515013

 

2018EMPPXX070

J. Honorien, B. Sirjean, P.-A. Glaude, R.J.C. Fournet, Flame, A comprehensive kinetic study of the combustion mechanism of methyl isocyanate, 255 (2023) 112913. hal-04305379

 

2019CPMXX0983

Popovici I., Barthes C., Tannoux T., Duhayon C., Cassaretto N., Monari A.*, Auffrant A., Canac Y. “Phosphonium Ylides vs Iminophosphoranes: The Role of the Coordinating Ylidic Atom in cis-[Phosphine-Ylide Rh(CO)2] Complexes” (2023) Inorg. Chem. 62, 2376. hal-03962127

Hognon C., Bignon E., Monari A., Marazzi M., Garcia-Iriepa C. “Revealing the Molecular Interactions between Human ACE2 and the Receptor Binding Domain of the SARS-CoV-2 Wild-Type, Alpha and Delta Variants” (2023) Int. J. Mol. Sc. 24, 2517. hal-04150197

Elftmaoui, Zineb, and Emmanuelle Bignon*. “Robust AMBER Force Field Parameters for Glutathionylated Cysteines.” (2023) Int. J. Mol. Sc. 24, 15022. hal-04487434

Pecourneau J., Losantos R., Gansmuller A., Parant S., Bernhard Y., Mourer M., Monari A.*, Pasc A “Tuning the competition between photoisomerization and photothermy in biomimetic cyclocurcumin analogues” (2023) J. Photochem. Photobiol. A 439 114583. hal-03960769

Miclot T., Froux A., D’Anna L., Bignon E., Grandemange S., Barone G., Monari A*, Terenzi A. “Understanding the interactions of Guanine‐Quadruplexes with peptides as novel strategies for diagnosis or tuning biological functions” (2023) ChemBioChem 24 e202200624. hal-03925526

Bignon E., Dumont E., Monari A.* “Molecular Basis of the pH-Controlled Maturation of the Tick-Borne Encephalitis Flavivirus” (2023) J. Phys. Chem. Lett. 14 1977. hal-04487441

Bignon E., Grandemange S., Dumont E., Monari A.* “How SARS-CoV-2 Alters the Regulation of Gene Expression in Infected Cells” (2023) J. Phys. Chem. Lett. 14 3199. hal-04258968

Monari A.*, Burger A., Dumont E. “Rationalizing the environment-dependent photophysical behavior of a DNA luminescent probe by classical and non-adiabatic molecular dynamics simulations” (2023) Photchem. Photobiol. Sc. 22 2081. hal-04476961

Bignon E., Spinello A., Miclot T., D’Anna L., Ducani A., Grandemange S., Barone G., Monari A.*, Terenzi A. “Predicting the Three-Dimensional Structure of the c-KIT Proto-Oncogene Promoter and the Dynamics of Its Strongly Coupled Guanine Quadruplexes” (2023) J. Phys. Chem. Lett. 14 4704. hal-04258965

Wagner L., Losantos R., Frochot C., Karcher G., Monari A., Collet C., Acherar S. “Design and synthesis of a new bifunctional chelating agent for 18F-Al/177Lu radiolabelling: theranostic approach” (2023) J. Inorg. Biochem. 246 112267. hal-04235780

Spinello A., D’Anna L., Bignon E., Miclot T., Grandemange S., Terenzi A., Barone G., Barbault F., Monari A.* “Mechanisms of the Covalent Inhibition of Human Transmembrane Protease Serine 2 as an Original Antiviral Strategy” (2023) J. Phys. Chem. B 127 6287. hal-04258941

Delova A., Losantos R., Pecourneau J., Mourère M., Pasc A., Monari A.* “Modelling the Effects of the E/Z Photoisomerization of a Cyclocurcumin Analogue on the Properties of Cellular Lipid Membranes” (2023) Phys. Chem. Chem. Phys. 25 20567. hal-04184227

Ulukan P, Monari A.*, Catak S. “Photophysical Properties of Boron-Based Chromophores As Effective Moieties In TADF Devices: A Computational Study” (2023) ChemPhotoChem 7 e202300147. hal-04476962

D’Anna L., Miclot T., Bignon E., Perricone U., Barone G., Monari A.*, Terenzi A. “Resolving a Guanine-Quadruplex Structure in the SARS-CoV-2 Genome through Circular Dichroism and Multiscale Molecular Modeling” (2023) Chem. Sciences 14 11332. hal-04487444

Singer N. K., Gonzalez L., Monari A.* “Molecular Photoswitches Regulating the Activity of the Human Serotonin Transporter” (2023) J. Phys. Chem. Lett. 14, 10333

 

2019CPMXX1332

Porwal, V. K.; Carof, A.; Ingrosso, F. Hydration Effects on the Vibrational Properties of Carboxylates: From Continuum Models to QM/MM Simulations. J Comput Chem 2023, 44 (23), 1898–1911. hal-04153406

 

2019CPMXX0918

Elmahjoubi, M.B. Shoker, O. Pag`es, V.J.B. Torres, A. Polian, A.V. Postnikov, C. Bellin, K. B´eneut, C. Gardiennet, G. Kervern, A. En Naciri, L. Broch, R. Hajj Hussein, J.-P. Iti´e, L. Nataf, S. Ravy, P. Franchetti, S. Diliberto, S. Michel, A. Abouais and K. Strza lkowski. Vibrational-mechanical properties of the highly-mismatched Cd1−xBexTe semiconductor alloy: experiment and ab initio calculations. Scientific Reports 13, 14571 (2023). hal-04328533

Alhaddad, M.B. Shoker, O. Pag`es, J.P. Iti´e, L. Broch, M.B. Bouzourˆaa, A. Marasek and K. Strza lkowski. Raman study of Cd1?xZnxTe phonons and phonon-polaritons – Experiment and ab initio calculations. Journal of Applied Physics 133, 065701 (2023). hal-04262373

Zhour, A. Daouli, A. Postnikov, A. Hasnaoui and M. Badawi. Potential of nanostructured carbon materials for iodine detection in realistic environments revealed by first-principles calculations. Phys. Chem. Chem. Phys. 25, 26461 (2023). hal-04524132

S.V. Hosseini, A. Postnikov and M.R. Mohammadizadeh. First-Principles Study of Hydrogen Dynamics in Monoclinic TiO. The Journal of Physical Chemistry C 127, 11787 (2023). hal-04524123

 

2019EXTXX1184

GB Bizana, LA Barrales-Mora, Kinetics of grain boundary migration in nanosized Al polycrystals. Acta Materialia 2023, 260, 119261.

JE Brandenburg, LA Barrales-Mora, S Tsurekawa, DA Molodov. Dynamic behavior of grain boundaries with misorientations in the vicinity of Σ3 coherent and incoherent twin boundaries in Al bicrystals. Acta Materialia 2023,259, 119272.

GB Bizana, LA Barrales-Mora, 3D grain growth in nanocrystalline Al via molecular dynamics: Influence of size, topology and integral mean curvature on grain kinetics. Computational Materials Science 2023, 219, 112009.

 

2019CPMXX0886

Kemgang, R. Messina. The relevance of curvature-induced quadrupolar interactions in dipolar chain aggregation. J. Chem. Phys. 159, 174903 (2023).

 

2019M4XXX0978

J.N. Sama, A. Biancalani, A. Bottino, I. Chavdarovski, D. Del Sarto, A. Ghizzo, T. Hayward-Schneider, Ph. Lauber, B. Rettino, F. Vannini, “Effect of temperature anisotropy on the dynamics of geodesic acoustic modes”, J. Plasma Phys. 2023, 89, 905890109.

N. Sama, A. Biancalani, A. Bottino, D. D. Sarto, G. D. Giannatale, A. Ghizzo, T. Hayward-Schneider, P. Lauber, A. Mischchenko, M. Muruggapan, B. Rettino, B. Roman, F. Vannini, L. Villard, and X. Wang. Ion temperature gradient mode mitigation by energetic particles, mediated by forced-driven zonal flows. In Proceedings of 49th EPS Conference on Plasma Phys., Bordeaux, France, 2023b.

Betar, D. Del Sarto, M. Ottaviani, A. Ghizzo. Microscopic scales of linear tearing modes: a tutorial on boundary layer theory for magnetic reconnection. Journal of Plasma Physics, 2022, 88 (6), pp.925880601. hal-03809727v2

 

2020M4XXX1595

R Pei, Z Xie, S Yi, S Korte-Kerzel, J Guénolé, T Al-Samman, Atomistic insights into the inhomogeneous nature of solute segregation to grain boundaries in magnesium, Scripta Materialia 230 (2023) 115432. hal-03820231

Z Xie, D Chauraud, A Atila, E Bitzek, S Korte-Kerzel, J Guénolé, Unveiling the mechanisms of motion of synchro-Shockley dislocations in Laves phases, Physical Review Materials 7 (2023) 053605. hal-03820232

Z Xie, D Chauraud, A Atila, E Bitzek, S Korte-Kerzel, J Guénolé, Thermally activated nature of synchro-Shockley dislocations in Laves phases, Scripta Materialia 235 (2023) 115588. hal-04135686

 

2020EMPPX2087

D. Ha, T. D. Le, I. Pan_lov, C. Moyne, M. Murad, Upscaling poromechanical models of coalbed methane reservoir incorporating the inter-play between non-linear cleat deformation and solvation forces, International Journal of Solids and Structures, 262-263, 112083- (2023). hal-04009259

 

2020EMPPX2217

L. Klochko, V. Mandrolko, G. Castanet, G. Pernot, F. Lemoine, K. Termentzidis, D. Lacroix, M.Isaiev, Molecular dynamics simulation of thermal transport across a solid/liquid interface created by a meniscus, Phys. Chem. Chem. Phys, 2023. hal-04046950

P. Lishchuk, A. Vashchuk, S. Rogalsky, L. Chepela, M. Borovyi, D. Lacroix, M. Isaiev, Thermal transport properties of porous silicon filled by ionic liquid nanocomposite system, Sci. Rep. 13, 5889 (2023). hal-04101473

M. Isaiev, Y. Mankovska, V. Kuryliuk, D. Lacroix, Thermal transport properties of nanoporous silicon with significant specific surface area, Appl. Phys. Lett. 24 April 2023; 122 (17): 172201. hal-04101474

M. De Vos, A. Zimmer, M. Toledo, J. Ghanbaja, E. Haye, G. Pernot, D. Lacroix, Nicolas Stein, Tuning the physico-chemical properties of SnSe films by pulse electrodeposition, Applied Surface Science, Volume 621, 156845, (2023). hal-04411192

D. Lacroix, M.I. Nkenfack, G. Pernot, M. Isaiev, Thermal properties of nanoporous materials, large scale modelling with the use of Monte Carlo phonon transport autocorrelation, J. Appl. Phys. 134, 025101 (2023). hal-04282245

 

2021EXTXX2356

Bourgalais, J., Mercier, X., Al-Mogren, M.M., Hochlaf, M., Accurate Prediction of Adiabatic Ionization Energies for PAHs and Substituted Analogues. J. Phys. Chem. A 2023, 127, 8447–8458. hal-04234691

Bourgalais, J., Smith Lewin, C., Herbinet, O., Garcia, G.A., et al., Refining the chain-branching process in the low-temperature oxidation of 1-hexene with synchrotron-based PEPICO spectroscopy. Combustion and Flame 2023, 258, 113065. hal-04234675

 

2021EMPPX2491

F. Citrangolo Destro, R. Fournet, V. Warth, P.-A. Glaude, B. Sirjean, Impact of the size and degree of branching of alkanes on the rate rules approach: The case of isomerizations, Proc. Combust. Inst. 39 (2023) 611-620. hal-04093841

M.D. Le, Z. El Sayah, R. Benrabah, V. Warth, P.A. Glaude, R. Privat, R. Fournet, B. Sirjean, An experimental and detailed kinetic modeling of the thermal oxidation stability of n-decaneas a jet fuel surrogate component, Fuel 342 (2023) 127754. hal-03996643

 

2021CPMXX2483

Aubert, E., Nicolas, I., Jeannin, O., Fourmigué, M., Espinosa, E. (2023) Cryst. Growth Des., 23, 7798−7810. « Atomic Transfer in Halogen-Bonded Complexes Mediated by Polarizing Environments: Mimicking Intra- and Intermolecular Effects in a Series of Cocrystals of N‑Bromosaccharin with Pyridines ». hal-04258593

Beau, M., Jeannin, O., Fourmigué, M., Aubert, E., Espinosa, E., Lee, S., Han, W.-S., Jeon, I.-R. (2023) Chem. Commun., 59, 13727. « Carborane-based heteromolecular extended networks driven by directional C–TeN chalcogen bonding interactions ». hal-04336091

Weiss, R., Aubert, E., Groslambert, L., Pale, P., Mamane, V. (2023): Chem. Sci., 14, 7221. « Evidence for and evaluation of fluorine–tellurium chalcogen bonding ». hal-04118408

Zhang, J., Aribot, F., Chambron, J.-C., Zorn, N., Leize-Wagner, E., Jean, M., Vanthuyne, N., Espinosa, E., Aubert, E. (2023) Eur. J. Inorg. Chem., e202300284 « Organoplatinum-Bridged Cyclotribenzylene Dimers ». hal-04285619

 

2022OTELO2524

Saadallah, K., Lachet, V., Creton, B., Caumon, M. C., Randi, A., and Sterpenich, J. (2023) Solubility study of binary systems containing sulfur dioxide and water: A combination of Raman spectroscopy and Monte Carlo molecular simulation. Fluid Phase Equilib. 574, 113901. hal-04167730

 

2022CPMXX2687

Goudiaby I, Malliavin TE, Mocchetti E, Mathiot S, Acherar S, Frochot C, Barberi-Heyob M, Guillot B, Favier F, Didierjean C, Jelsch C. New Crystal Form of Human Neuropilin-1 b1 Fragment with Six Electrostatic Mutations Complexed with KDKPPR Peptide Ligand. Molecules. 2023 Jul 24;28(14):5603. hal-04173135

Hengeveld SB, Merabti M, Pascale F, Malliavin TE. A Study on the Covalent Geometry of Proteins and Its Impact on Distance Geometry. 6th International Conference on Geometric Science of Information (GSI’23), Aug 2023, Saint Malo, France. pp.520-530. hal-04183511

Huang SY, Chang CF, Lin JH, Malliavin T. Exploration of Conformations for an Intrinsically Disordered Protein. Frank Nielsen; Frederic Barbaresco. Geometric Science of Information: 6th International Conference, GSI 2023, St. Malo, France, August 30 – September 1, 2023, Proceedings, Part II, 14072, Springer Nature Switzerland, pp.531-540,2023, Lecture Notes in Computer Science, 978-3-031-38299-4. hal-04184686

 

2022EMPPX2596

Abderrahmane El Hanafi, Nicolas Blet, Abdelhamid Kheiri, Benjamin Rémy. Numerical investigation of a thermal energy storage with phase change material under periodic boundary conditions. AIP Conference Proceedings, 2023, AMT2022: The 7th International Congress On Thermal Sciences, 2761, pp.060005. hal-04233631

Abderrahmane El Hanafi, Nicolas Blet, Abdelhamid Kheiri, Benjamin Remy. Study of the thermal dynamic behavior of a tes system with pcm in a rectangular enclosure. 17th International Heat Transfer Conference, Aug 2023, Cape Town, South Africa. pp.2377. hal-04442772

Abderrahmane El Hanafi, Nicolas Blet, Abdelhamid Kheiri, Benjamin Rémy. Étude du stockage/déstockage cyclique de l’énergie thermique par Matériaux à Changement de Phase dans une enceinte rectangulaire. Congrès de la Société Française de Thermique, May 2023, Reims, France. hal-04157882

 

2023EMPPX2942

A. Avrit, M. Gradeck, N. Rimbert, A. Lecoanet, N. Seiler, Ablation of a solid by a circular immersed or free-surface jet, The 11th International Conference on Multiphase Flow, Kobe International Conference Center, Kobe Japan, April 2-7, 2023. hal-04415716