• Pôle A2F
    • Projet: 2018A2FXX0454
      • G. Abramowitz, A. Ukkola, S. Hobeichi, J. Cranko Page, M. Lipson, M. G. De Kauwe, S. Green, C. Brenner, J. Frame, G. Nearing, M. Clark, M. Best, P. Anthoni, G. Arduini, S. Boussetta, S. Caldararu, K. Cho, M. Cuntz, D. Fairbairn, C. R. Ferguson, H. Kim, Y. Kim, J. Knauer, D. Lawrence, X. Luo, S. Malyshev, T. Nitta, J. Ogee, K. Oleson, C. Ottlé, P. Peylin, P. de Rosnay, H. Rumbold, B. Su, N. Vuichard, A. P. Walker, X. Wang‑Faivre, Y. Wang, and Y. Zeng, On the Predictability of Turbulent Fluxes from Land: PLUMBER2 MIP Experimental Description and Preliminary Results, Biogeosciences 21 (2024) 5517–5538. doi:10.5194/bg-21-5517-2024. hal-04840629
  • Pôle CPM
    • Projet: 2018CPMXX0085
      • A. A. Mikhailov, A. Gansmüller, K. A. Konieczny, S. Pillet, G. Kostin, P. Klüfers, T. Woike, D. Schaniel, Local Force Constants and Charges of the Nitrosyl Ligand in Photoinduced NO Linkage Isomers in a Prototypical Ruthenium Nitrosyl Complex, Phys. Chem. Chem. Phys. 26 (2024) 15255–15267. https://doi.org/10.1039/D4CP01374C. hal-04634458
    • Projet: 2021CPMXX2483
      • F. Mangin, O. Fonquernie, P. Jewula, S. Brandès, M.-J. Penouilh, Q. Bonnin, B. Vincent, E. Espinosa, E. Aubert, M. Meyer, J.-C. Chambron, Combining Desferriferrioxamine B and 1‑Hydroxy‑2‑Piperidone ((PIPO)H) to Chelate Zirconium. Solution Structure of a Model Complex of the [89Zr]Zr‑DFOcyclo*‑mAb Radioimmunoconjugate, ChemPlusChem 89 (2024) e202400062. doi:10.1002/cplu.202400062. hal-04570228
      • L. Groslambert, Y. Cornaton, M. Ditte, E. Aubert, P. Pale, A. Tkatchenko, J.-P. Djukic, V. Mamane, Affinity of Telluronium Chalcogen Bond Donors for Lewis Bases in Solution: A Critical Experimental‑Theoretical Joint Study, Chem. Eur. J. 30 (2024) e202302933. hal-04299754
    • Projet: 2019CPMXX0918
      • A. Postnikov, A. Majtyka‑Piłat, D. Chrobak, J. Deniszczyk, Calculated vibration spectrum of calcium hexahydroxodizincate dihydrate (qatranaite), Spectrochim. Acta A 318 (2024) 124414. https://doi.org/10.1016/j.saa.2024.124414.
      • F. Safieddine, F. El Haj Hassan, M. Kazan, Thermal properties of In2O3 and α‑Ga2S3 compounds, Solid State Commun. 391 (2024) 115629. https://doi.org/10.1016/j.ssc.2024.115629.
    • Projet: 2018CPMXX0851
      • E. André, D. Cornu, L. Pérez Ramírez, P. Durand, J.-J. Gallet, F. Bournel, F. Rochet, C. Ruby, C. Carteret, R. Coustel, The Dehydration Mechanism of Na and K Birnessites: A Comprehensive Multitechnique Study, Dalton Trans. 53 (2024) 9952–9963. https://doi.org/10.1039/D4DT00588K. hal-04794271
    • Projet: 2017CPMXX0118
      • C. Chatelain, CTMRG Study of the Critical Behavior of an Interacting‑Dimer Model, arXiv:2401.14830 (2024). hal-04417911
    • Projet: 2017CPMXX0277
      • B. Jasiok, A. A. Pribylov, E. B. Postnikov, P. Friant‑Michel, C. Millot, Thermophysical properties of the SPC/E model of water between 250 and 400 K at pressures up to 1000 MPa, Fluid Phase Equilibria 584 (2024) 114118. doi:10.1016/j.fluid.2024.114118. hal-05131666
    • Projet: 2018CPMXX0602
      • I. Toubia, Y. Bernhard, V. Diez Cabanes, S. Abdallah, R. Mhanna, T. Gulon, S. Parant, J.-P. Malval, J.-B. Regnouf‑de‑Vains, A. Monari, M. Pastore, A. Pasc, (2024) J. Phys. Chem. B 128 (41) 10086–10102. doi:10.1021/acs.jpcb.4c04820. hal-04797410
      • F. Coppola, M. Hussain, J. Zhao, A. M. El‑Zohry, M. Pastore, (2024) J. Phys. Chem. C 128 (29) 11998–12009. doi:10.1021/acs.jpcc.4c02033. hal-04797492
      • G. Prampolini, A. Andersen, B. Poulter, M. Khalil, N. Govind, E. Biasin, M. Pastore*, Integrated Quantum‑Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed‑Valence Transition‑Metal Complexes and Their Solvatochromic Properties, J. Chem. Theory Comput. 20 (2024) 1306–1323. doi:10.1021/acs.jctc.3c01084.
      • M. Houssein, L. Belloni, D. Borgis, F. Ingrosso, A. Carof, Molecular integral equations theory in the near critical region of CO2. Journal of Molecular Liquids 418 (2025) 126623. 10.1016/j.molliq.2024.126623. hal-04850087
      • Projet: 2019CPMXX0983
      • I. Popovici, E. Lognon, N. Casaretto, A. Monari*, A. Auffrant, Electronic Effects in Phosphino‑Iminophosphorane PdII Complexes upon Varying the N Substituent, Chem. Eur. J. 30 (2024) e202303350. doi:10.1002/chem.202303350. hal-04772171
      • A. Delova, A. Pasc, A. Monari*, Interaction of the Immune System TIM‑3 Protein with a Model Cellular Membrane Containing Phosphatidyl‑Serine Lipids, Chem. Eur. J. (2024). doi:10.1002/chem.202304318. hal-04472210
      • L. Vasseur, F. Barbault, A. Monari*, Interaction Between Yersinia pestis Ail Outer Membrane Protein and the C‑Terminal Domain of Human Vitronectin, J. Phys. Chem. B 128 (2024) 3929. doi:10.1021/acs.jpcb.4c00965
      • R. Losantos, G. Prampolini, A. Monari*, A Portrait of the Chromophore as a Young System. Quantum‑Derived Force Field Unraveling Solvent Reorganization Upon Optical Excitation of Cyclocurcumin Derivatives, Molecules 29 (2024) 1752. doi:10.3390/molecules29081752
      • E. Lognon, A. Burger, E. Dumont, A. Monari*, Effect of Microhydration in Tuning the Photophysical Behavior of a Luminescent DNA Probe Revealed by Non‑Adiabatic Dynamics, ChemPhotoChem 8 (2024) e202400078. doi:10.1002/cptc.202400078
      • J. A. Soler‑Orenes, A. Monari, M. A. Miranda, J. Hernández‑Gil, V. Lhiaubet‑Vallet, Environmentally sensitive fluorescence of the topical retinoid adapalene, Front. Chem. 12 (2024) 1438751. doi:10.3389/fchem.2024.1438751
      • J. Zanzi, Z. Pastorel, C. Duhayon, E. Lognon, C. Coudret, A. Monari, I. M. Dixon, Y. Canac, M. Smietana, O. Baslé, Counterion Effects in Ru(bpy)32‑Photocatalyzed Energy Transfer Reactions, JACS Au 4 (2024) 3049. doi:10.1021/jacsau.4c00384. hal-04687774
      • B. Juniku, J. Mignon, R. Carême, A. Genco, A. Obeid, D. Mottet, A. Monari, C. Michaux, Intrinsic Disorder and Salt‑dependent Conformational Changes of the N‑terminal Region of TFIP11 Splicing Factor, Int. J. Biol. Macromol. 277 (2024) 134291. doi:10.1016/j.ijbiomac.2024.134291
      • A. Froux, L. D’Anna, A. Rainot, A. Neybecker, A. Spinello, R. Bonsignore, R. Rouget, G. Harlé, A. Terenzi, A. Monari*, S. Grandemange, G. Barone, Metal Center and Aromatic Moiety in Schiff Base Complexes: Impact on G‑Quadruplex Stabilization and Oncogene Downregulation, Inorg. Chem. Front. 11 (2024) 5725. doi:10.1039/D4QI01394H. hal-04761170
      • I. Toubia, Y. Bernhard, V. Diez Cabanes, S. Abdallah, R. Mhanna, T. Gulon, S. Parant, J.-P. Malval, J.-B. Regnouf‑de‑Vains, A. Monari, M. Pastore, A. Pasc, Enhancing Photothermal Energy Transduction through Inter‑ and Intramolecular Interactions of Multiple Two‑Photon Dyes Appended onto Calix[4]arene, J. Phys. Chem. B 128 (2024) 10086. doi:10.1021/acs.jpcb.4c04820. hal-04797410
      • L. D’Anna, A. Froux, A. Rainot, A. Spinello, U. Perricone, F. Barbault, S. Grandemange, G. Barone, A. Terenzi, A. Monari*, Resolving the Structure of a Guanine Quadruplex in TMPRSS2 Messenger RNA by Circular Dichroism and Molecular Modeling, Chem. Eur. J. (2024). doi:10.1002/chem.202403572. hal-04761166
      • M. Gentile, F. Talotta, J. C. Tremblay, L. Gonzalez, A. Monari*, Predominant Binding Mode of Palmatine to DNA, J. Phys. Chem. Lett. (2024). doi:10.1021/acs.jpclett.4c02721
      • O. Fayafrou, E. Lognon, C. Duhayon, J.-B. Sortais, A. Monari*, O. Baslé, Y. Canac, Photoluminescent ruthenium(II) bipyridyl complexes containing phosphonium ylide ligands, Chem. Commun. (2024). doi:10.1039/D4CC05050A. hal-04765484
      • A. Rainot, L. D’Anna, A. Terenzi, R. Rouget, S. Grandemange, B. Piro, G. Barone, F. Barbault, A. Monari*, In Silico Design of a Solution‑Gated Graphene Transistor Sensor for the Efficient Detection of Guanine Quadruplexes, J. Phys. Chem. Lett. (2024). doi:10.1021/acs.jpclett.4c02796. hal-04761163
      • B. Koca‑Findik, Y. Yakavets, H.-P. Lassalle, S. Catak, A. Monari*, Efficient Delivering of a Photodynamic Therapy Drug into Cellular Membranes Rationalized by Molecular Dynamics, J. Phys. Chem. B (2024). doi:10.1021/acs.jpcb.4c06087.
    • Projet: 2020CPMXX2162
      • G. Prampolini, V. Porwal, A. Carof, F. Ingrosso, Tautomeric contributions to the absorption spectrum of [2,2′-bipyridyl]-3,3′-diol in water unveiled by molecular dynamics with accurate quantum mechanically derived force‑fields, J. Mol. Liq. 396 (2024) 123898. doi:10.1016/j.molliq.2023.123898. hal-04384063
      • V. Porwal, E. André, A. Carof, A. Bastida Pascual, C. Carteret, et al., Structural and Vibrational Properties of Carboxylates Intercalated into Layered Double Hydroxides: A Joint Computational and Experimental Study, Molecules 29 (2024) 1853. doi:10.3390/molecules29081853. hal-04552162
    • Projet: 2022CPMXX2687
      • W. da Rocha, L. Liberti, A. Mucherino, T. E. Malliavin, Influence of Stereochemistry in a Local Approach for Calculating Protein Conformations, J. Chem. Inf. Model. 64 (2024) 8999–9008. doi:10.1021/acs.jcim.4c01232. Epub 2024 Nov 19. PMID: 39560315. hal-04770588
      • A. Delort, G. Cottone, T. E. Malliavin, M. M. Müller, Conformational Space of the Translocation Domain of Botulinum Toxin: Atomistic Modeling and Mesoscopic Description of the Coiled‑Coil Helix Bundle, Int. J. Mol. Sci. 25 (2024) 2481. doi:10.3390/ijms25052481. PMID: 38473729. hal-04469786
      • G. Cottone, T. E. Malliavin, M. M. Müller, Conformational Space of the Translocation Domain of Botulinum Toxin: Atomistic Modeling and Mesoscopic Description of the Coiled‑Coil Helix Bundle, Int. J. Mol. Sci. 25 (2024) 2481. hal-04469786
    • Projet: 2024CPMXX3385
      • M. Gentile, F. Talotta, J. C. Tremblay, L. González, A. Monari, Predominant Binding Mode of Palmatine to DNA, J. Phys. Chem. Lett. 15 (2024) 10570–10575.
  • Pôle EMPP
    • Projet: 2018CPMXX0294
      • S. Hadaoui, H. Liu, L. Zhang, S. Lebegue, R. Benbalag, A. Courty, A. Naitabdi, Zinc oxide‑copper model nanocatalysts for carbon dioxide hydrogenation: morphology and interface effects, Mater. Adv. 5 (2024) 1251–1263. doi:10.1039/D3MA00872J.
      • W. G. Kanhounnon, S. Gueddida, S. Koudjina, G. Y. S. Atohoun, J.-F. Paul, S. Lebègue, M. Badawi, Theoretical study of the catalytic hydrodeoxygenation of furan, methylfuran and benzofurane on MoS2, RSC Adv. 14 (2024) 22540–22547. doi:10.1039/D4RA03043E. hal-04732105
    • Projet: 2017EMPPX0195
      • A. El‑Rifai, L. Klochko, S. Perumanath, D. Lacroix, R. Pillai, M. Isaiev, Spectral mechanisms of solid/liquid interfacial heat transfer in the presence of a meniscus, arXiv:2408.12485 (2024). doi:10.48550/arXiv.2408.12485
      • I. M. Nkenfack, M. Isaiev, G. Pernot, D. Lacroix, Investigation of the thermal conductivity of shape‑modulated silicon nanowires by the Monte Carlo method combined with Green‑Kubo formalism, Appl. Phys. Lett. 124 (2024). doi:10.1063/5.0193542. hal-04790927
      • V. Mandrolko, G. Castanet, S. Burian, Y. Grosu, L. Klochko, D. Lacroix, M. Isaiev, Features of the contact angle hysteresis at the nanoscale: A molecular dynamics insight, Phys. Fluids 36 (2024) 052012. doi:10.1063/5.0206801. hal-04790991
      • M. Isaiev, N. Kyrychenko, V. Kuryliuk, D. Lacroix, Features of phonon scattering by a spherical pore: Molecular dynamics insight, Appl. Phys. Lett. 124 (2024). doi:10.1063/5.0200817. hal-04790976
    • Projet: 2017EMPPX0317
      • R. N. Konduru, O. Farges, V. Schick, P. Hairy, Y. Gaillard, G. Parent, Experimental and numerical investigation of porous heat exchangers with Kelvin cell structured foam at high temperatures: Coupled conduction‑convection and radiation heat transfer, Int. J. Heat Mass Transfer 224 (2024). hal-04479243
      • T. Villemin, O. Farges, G. Parent, R. Claverie, Monte Carlo prediction of the energy performance of a photovoltaic panel using detailed meteorological input data, Int. J. Therm. Sci. 195 (2024). hal-04222017
    • Projet: 2018EMPPX0357
      • M. Harrouk, R. Mehaddi, B. Arcen, Y. Dossmann, The characterization of the dynamics of a continuous gravity current, EGU General Assembly 2024, Vienna, session NP6.2, abstract EGU24‑10029 (oral). hal-04847310
      • R. Mehaddi, B. Lafdal, P. Boulet, Numerical and experimental investigation of compartment fires, J. Phys.: Conf. Ser. 2885 (2024) 012036. hal-04836275
      • C. Leclerc, R. Mehaddi, Z. Acem, B. Masselin, P. Boulet, Study of a fire in a tunnel during construction phase, J. Phys.: Conf. Ser. 2885 (2024) 012049. hal-04836290
      • C. Leclerc, R. Mehaddi, Z. Acem, B. Masselin, P. Boulet, Etude expérimentale et numérique d’un incendie en tunnel en phase de construction, 32ème Congrès Français de Thermique (2024). hal-04902466
    • Projet: 2018EMPPX0394
      • R. J. Collet da Fonseca, G. C. Fraga, F. Asllanaj, F. H. R. França, A new development for the WBW model at elevated pressure levels, J. Quant. Spectrosc. Radiat. Transfer 323 (2024) 109021. doi:10.1016/j.jqsrt.2024.109021. hal-04679791
      • F. Asllanaj, S. Contassot‑Vivier, G. C. Fraga, F. H. R. França, R. J. Collet da Fonseca, New gas radiation model of high accuracy based on the principle of weighted sum of gray gases, J. Quant. Spectrosc. Radiat. Transfer 315 (2024) 108887. hal-04375649
    • Projet: 2018CPMXX0429
      • F. Droghetti et al., Catalytic CO2 Reduction with Heptacoordinated Polypyridine Complexes: Switching the Selectivity via Metal Replacement, ChemSusChem 17 (2024) e202300737. doi:10.1002/cssc.202300737. hal-04297231
      • F. Pascale et al., t2gd orbital ordering patterns in KBF3 (B = Sc, Ti, Fe, Co) perovskites, J. Comput. Chem. 45 (2024) 2048–2058. doi:10.1002/jcc.27391. hal-04769611
      • F. Pascale et al., Jahn‑Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF3 as a model system, J. Comput. Chem. 45 (2024) 1067–1077. doi:10.1002/jcc.27306. hal-04445988
      • F. Pascale et al., Band gap, Jahn‑Teller deformation, octahedra rotation in transition metal perovskites LaTiO3, J. Comput. Chem. 45 (2024) 683–694. doi:10.1002/jcc.27274. hal-04445991
      • W. C. Mackrodt et al., The energies and charge and spin distributions in the low‑lying levels of singlet and triplet N2V defects in diamond from direct variational calculations of the excited states, J. Chem. Phys. 160 (2024) 034705. doi:10.1063/5.0178893. hal-04445977
      • F. Droghetti, F. Rizzi, F. Santoro, A. Savarese, G. L. M. Dias, et al., Catalytic CO2 Reduction with Heptacoordinated Polypyridine Complexes: Switching the Selectivity via Metal Replacement, ChemSusChem 17 (2024) e202300737. doi:10.1002/cssc.202300737. hal-042972
    • Projet: 2021EMPPX2491
      • F. C. Destro, R. Fournet, B. Sirjean, S. J. Klippenstein, On the prediction of pressure effects for the combination kinetics of two alkyl radicals with the geometric mean rule, Proc. Combust. Inst. 40 (2024) 105380. hal-04767642
      • F. C. Destro, R. Fournet, R. Bounaceur, V. Warth, P. A. Glaude, B. Sirjean, Automatization of theoretical kinetic data generation for tabulated TS models building Part I: Application to 1,3 H‑shift reactions, Combust. Flame 270 (2024) 113731. hal-04767685
      • F. C. Destro, R. Fournet, R. Bounaceur, V. Warth, P. A. Glaude, B. Sirjean, Automatization of theoretical kinetic data generation for tabulated TS models building Part II: 1,2 to 1,5 H‑shift reactions in alkyl radicals, Combust. Flame 270 (2024) 113732. hal-04767708
    • Projet: 2021EXTXX2356
      • C. Smith Lewin, O. Herbinet, F. Battin‑Leclerc, L.-S. Tran, G. Vanhove, et al., Enhancing 1‑Hexene Reactivity Under Inhibitive Temperatures Using Ozone, Energy & Fuels 38 (2024) 13295–13303. hal-04732666 C. Smith Lewin, A. Kumar, O. Herbinet, P. Arnoux, R. Asgher, et al., 1‑Hexene Ozonolysis across Atmospheric and Combustion Temperatures via Synchrotron‑Based Photoelectron Spectroscopy and Chemical Ionization Mass Spectrometry, J. Phys. Chem. A 128 (2024) 5374–5385. hal-04732661
  • Pôle M4
    • Projet: 2018M4XXX0108
      • T. L. Nguyen, Th. Mazet, E. Gaudry, D. Malterre, F. H. Chang, H. J. Lin, C. T. Chen, Y. C. Tseng, A. Chainani*, Crucial role of d–d Coulomb correlations in the magnetocaloric ferrimagnets Gd6(Mn1−xMx)23 (M = Fe, Co), Phys. Rev. B 109 (2024) 035102. hal-04535898
    • Projet: 2017M4XXX0312
      • M. Jančič, M. Založnik, G. Kosec, Meshless interface tracking for the simulation of dendrite envelope growth, J. Comput. Phys. 507 (2024) 112973. doi:10.1016/j.jcp.2024.112973. hal-04532003
      • A. Chirouf, B. Appolaire, A. Finel, Y. Le Bouar, M. Založnik, Towards a macroscopic model of diffusive grain interactions during equiaxed dendritic solidification of metal alloys, Eurotherm 2024 — 9th European Thermal Sciences Conference, Bled, Slovenia (2024).
    • Projet: 2017M4XXX0313
      • L. Gutman, Understanding and optimising the formation of local chemical heterogeneities in large forging ingots used by the nuclear industry, Thèse de doctorat, Université de Lorraine (Jul. 2024). tel-04847774
    • Projet: 2018M4XXX0251
      • J. Bourgeois, M. Lesur, G. Cuerva‑Lazaro, Y. Kosuga, Impurity Parallel Velocity Gradient Instability, Open Plasma Science 1 (2024) 1. hal-05024583
    • Projet: 2018M4XXX0439
      • H. Bellache, P. Chapelle, J.-S. Kroll‑Rabotin, Étude numérique de la dispersion de particules dans une turbulence homogène et isotrope, 19e Congrès de la Société Française de Génie des Procédés (SFGP2024), présentation orale (2024). hal-05191035
    • Projet: 2018M4XXX0593
      • H. Kharouji, L. Dezerald, P. Hirel, P. Carrez, P. Cordier, V. Taupin, J. Guénolé, Atomistic to continuum mechanics description of crystal defects with dislocation density fields: application to dislocations and grain boundaries, Int. J. Plasticity 177 (2024) 103990. hal-04471501
    • Projet: 2019M4XXX0978
      • J. N. Sama, A. Biancalani, A. Bottino, D. Del Sarto, R. J. Dumont, G. Di Giannatale, A. Ghizzo, T. Hayward‑Schneider, Ph. Lauber, B. McMillan, A. Mishchenko, M. Muruggapan, B. Rettino, B. Rofman, F. Vannini, L. Villard, X. Wang, Ion temperature gradient mode mitigation by energetic particles, mediated by forced‑driven zonal flows, Phys. Plasmas 31 (2024) 112503. hal-04763379
      • A. Ghizzo, D. Del Sarto, H. Betar, Collisionless heating in Vlasov Plasma and turbulence driven filamentation aspects, Phys. Plasmas 31 (2024) 072109. hal-04655073
    • Projet: 2018M4XXX0868
      • I. Taibi, M. H. Gafour, K. Saïl, G. Bassou, N. Maloufi, Theoretical Study of Novel Thiophene‑Based Materials under Vacuum and Periodic Conditions for Photovoltaic Applications, Nanotechnology Perceptions 20 (2024) 4182–4200. hal-05151713
    • Projet: 2021M4XXX2438
      • X. Chen, L. Germain, S. Berbenni, Hierarchy of the macrozone features in Ti‑6Al‑4V alloy inferred from massive polycrystal plasticity calculations, J. Mater. Res. Technol. 29 (2024) 2468–2482. hal-04445540
    • Projet: 2021M4XXX2481
      • H. Kharouji, L. Dezerald, P. Hirel, P. Carrez, P. Cordier, V. Taupin, J. Guénolé, Atomistic to continuum mechanics description of crystal defects with dislocation density fields: Application to dislocations and grain boundaries, Int. J. Plasticity 177 (2024) 103990. hal-04471501
  • Externe
    • Projet: 2019EXTXX1184
      • J. Chen, J. Xu, J. Moverare, L. A. Barrales‑Mora, Effect of the building direction on the high‑temperature mechanical properties of an IN738LC superalloy processed by laser‑powder bed fusion, Mater. Sci. Eng. A 909 (2024).