@article{López‐Francés2025,

title = {Rational Control of C–N Axial Chirality in \textit{Bis}‐Pentatomic \textit{N}‐Pyrazolyl Maleimides through an Experimental and Computational Approach},

author = {Adrián López‐Francés and Jessica Rodrigues and Stéphane Humbel and Jean Rodriguez and Muriel Amatore and Thierry Constantieux},

doi = {10.1002/ejoc.202500485},

issn = {1099-0690},

year  = {2025},

date = {2025-08-22},

journal = {Eur J Org Chem},

volume = {28},

number = {31},

publisher = {Wiley},

abstract = {The control of axial chirality in atropisomeric compounds has gained significant importance in modern synthetic chemistry due to their relevance in the design of materials and biologically active molecules. The study investigates the configurational stability of a series of axially chiral N‐pyrazolyl maleimides through a combined theoretical and experimental approach. Initially, density functional theory (DFT) computations are used to predict the corresponding barriers to enantiomerisation of multiple derivatives holding a large variety of substituents at different positions of both heterocyclic nuclei on either side of the CN bond. Then, the predicted barriers are validated through dynamic chiral high performance liquid chromatography analysis, providing experimental evidence for the configurational stability of these challenging bis‐pentatomic C–N atropisomers. Compounds featuring a 1‐N‐t‐butyl group as well as a C‐4‐substituent on the aminopyrazole ring exhibit high barriers to enantiomerisation, confirming their potential as a new family of atropisomerically stable heterocyclic compounds. Variation of the substitution on the maleimide nucleus has no significant influence on the overall configurational stability. The good correlation between theoretical predictions and experimental findings highlights the strength of the DFT computations in predicting configurational stability of chiral N‐pyrazolyl maleimides, providing a predictive framework for designing new atropisomeric N‐pyrazolyl maleimides with restricted rotation around the CN bond.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{He2025,

title = {Internal shear layers generated by a vertically oscillating cylinder in unbounded and bounded rotating fluids},

author = {Jiyang He and Benjamin Favier and Stéphane Le Dizès},

doi = {10.1017/jfm.2025.10237},

issn = {1469-7645},

year  = {2025},

date = {2025-07-22},

journal = {J. Fluid Mech.},

volume = {1015},

publisher = {Cambridge University Press (CUP)},

abstract = {In rotating fluids, the viscous smoothing of inviscid singular inertial waves leads to the formation of internal shear layers. In previous works, we analysed the internal shear layers excited by a viscous forcing (longitudinal libration) in a spherical shell geometry (He et al., 2022 J. Fluid Mech.939, A3; He et al., 2023 J. Fluid Mech.974, A3). We now consider the stronger inviscid forcing corresponding to the vertical oscillation of the inner boundary. We limit our analysis to two-dimensional geometries but examine three different configurations: freely propagating wave beams in an unbounded domain and two wave patterns (a periodic orbit and an attractor) in a cylindrical shell geometry. The asymptotic structures of the internal shear layers are assumed to follow the similarity solution of Moore & Saffman (1969 Phil. Trans. R. Soc. Lond. A, 264, 597–634) in the small viscous limit. The two undefined parameters of the similarity solution (singularity strength and amplitude) are derived by asymptotically matching the similarity solution with the inviscid solution. For each case, the derivation of the latter is achieved either through separation of variables combined with analytical continuation or the method of characteristics. Global inviscid solutions, when obtained, closely match numerical solutions for small Ekman numbers far from the critical lines, while viscous asymptotic solutions show excellent performance near those lines. The amplitude scalings of the internal shear layers excited by an inviscid forcing are found to be divergent as the Ekman number 

	      

		

		

$E$



	      

	     decreases, specifically 

	      

		

		

$O(E^{-1/6})$



	      

	     for the critical-point singularity and 

	      

		

		

$O(E^{-1/3})$



	      

	     for attractors, in contrast to the convergent scalings found for a viscous forcing.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Domain2025,

title = {Stereocontrol in Conformationally Stable C(sp^{2})─C(sp^{3}) Atropisomers},

author = {Antoine Domain and Guishun Bai and Juan‐Carlos Castillo and Hassane Moussa Abdraman and Stéphane Humbel and Michel Giorgi and Jean‐Valère Naubron and Sara Chentouf and Jean Rodriguez and Xiaoze Bao and Damien Bonne},

doi = {10.1002/anie.202506810},

issn = {1521-3773},

year  = {2025},

date = {2025-07-07},

journal = {Angew Chem Int Ed},

volume = {64},

number = {28},

publisher = {Wiley},

abstract = {AbstractWe report a two‐step sequence for the enantioselective construction of a rare family of stable C(sp2)─C(sp3) atropisomers featuring two additional stereogenic centers. The process begins with an organocatalyzed dihydrobenzofurannulation that establishes and controls the stereochemistry of two carbon centers, followed by a highly diastereoselective functionalization that significantly enhances the barrier to diastereomerization of the C(sp2)─C(sp3) bond, effectively locking and stabilizing its configuration.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Yang2025,

title = {Self-defined monolayers, bilayers and trilayers of two-dimensional Janus MoSSe and Ga2SSe van der Waals homojunctions as potential photocatalysts for overall water splitting},

author = {Fan Yang and Marie-Christine Record and Pascal Boulet},

doi = {10.1016/j.renene.2025.122829},

issn = {0960-1481},

year  = {2025},

date = {2025-06-01},

journal = {Renewable Energy},

volume = {245},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Bósio2025,

title = {Identifying ballistic modes via Poincaré sections},

author = {A.F. Bósio and I.L. Caldas and R.L. Viana and Y. Elskens},

doi = {10.1016/j.cnsns.2025.108722},

issn = {1007-5704},

year  = {2025},

date = {2025-06-01},

journal = {Communications in Nonlinear Science and Numerical Simulation},

volume = {145},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevD.111.094506,

title = {Lattice QCD calculation of the η and η' meson masses at the physical point using rooted staggered fermions},

author = {Willem E. A. Verplanke and Zoltan Fodor and Antoine Gérardin and Jana N. Guenther and Laurent Lellouch and Kalman K. Szabo and Balint C. Toth and Lukas Varnhorst},

url = {10.1103/PhysRevD.111.094506},

doi = {American Physical Society},

year  = {2025},

date = {2025-05-07},

urldate = {2025-05-07},

volume = {Phys. Rev. D},

issue = {111},

pages = {9},

publisher = {May},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Lazarotto2025,

title = {Hamiltonian chaos for one particle with two waves: Self-consistent dynamics},

author = {Matheus J. Lazarotto and Iberê L. Caldas and Yves Elskens},

doi = {10.1063/5.0261013},

issn = {1089-7682},

year  = {2025},

date = {2025-05-01},

volume = {35},

number = {5},

publisher = {AIP Publishing},

abstract = {A simple model of wave-particle interaction is studied in its self-consistent form, that is, where the particles are allowed to feedback on the wave dynamics. We focus on the configurations of locked solutions (equilibria) and how the energy-momentum exchange mechanism induces chaos in the model. As we explore the system, we analyze the mathematical structure that gives rise to locked states and how the model’s non-linearity enables multiple equilibrium amplitudes for waves. We also explain the predominance of regularity as we vary the control parameters and the mechanism behind the emergence of chaos under limited parameter choices.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Bonfrate2025,

title = {Assessment of Free Energies From Electrostatic Embedding Density Functional Tight Binding‐Based/Molecular Mechanics in Periodic Boundary Conditions},

author = {Simone Bonfrate and Woojin Park and Dulce Trejo‐Zamora and Nicolas Ferré and Cheol Ho Choi and Miquel Huix‐Rotllant},

doi = {10.1002/jcc.70107},

issn = {1096-987X},

year  = {2025},

date = {2025-04-30},

journal = {J Comput Chem},

volume = {46},

number = {11},

publisher = {Wiley},

abstract = {ABSTRACTElectrostatic embedding quantum mechanics/molecular mechanics (QM/MM) methods in periodic boundary conditions (PBC) can successfully describe the condensed phase reactivity of a fragment treated at the QM level with an atomistic description of an electrostatic environment treated at the MM level. The computational cost of ab initio QM methods limits the phase space sampling, thus affecting statistical quantities like free energies. Here, we describe the implementation of a PBC‐adapted QM/MM model based on the semi‐empirical density‐functional based tight‐binding (DFTB) method within the GAMESS‐US quantum package interfaced with Tinker. Further, we take advantage of the free energy methods provided by a newly developed interface with the PLUMED plugin. The versatility of the implementation is illustrated by the prediction of the free energy profile for three different families of reactions in solution. Overall, using the DFTB/MM, it has been possible to obtain results that are at least in a qualitatively agreement with respect to the experimental data or high‐level ab initio simulations.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Amodeo2025,

title = {Influence of point defect concentration on the generalized stacking‐fault energy in uranium dioxide},

author = {Jonathan Amodeo and Emeric Bourasseau},

doi = {10.1111/jace.20572},

issn = {1551-2916},

year  = {2025},

date = {2025-04-16},

journal = {J Am Ceram Soc.},

volume = {108},

number = {9},

publisher = {Wiley},

abstract = {<jats:title>Abstract</jats:title><jats:p>Stacking‐fault energy is a fundamental material property that significantly affects the shearability of crystalline materials by influencing the behavior of dislocations. Here, the impact of point defects on the stacking‐fault energy in  nuclear fuel is investigated using a large‐set of molecular statics simulations combined to statistical analysis. A focus is made on the excess stacking‐fault energy induced by uranium Frenkel pairs usually produced during high‐temperature irradiation, in the main slip systems of the fluorite structure. The results show quantitative changes of the stacking‐fault energy that can vary up to several hundreds  with point defect content, what might significantly influence dislocation core, mobility and more broadly, the mechanical behavior of the material. These results highlight the crossed link of point defects upon nuclear fuel mechanics and pave the way for further investigations into dislocation‐point defect interactions, particularly in the context of high‐temperature nuclear fuel applications.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Wang2025,

title = {Revealing the co-existence of written and spoken language coding neural populations in the visual word form area},

author = {Shuai Wang and Anne-Sophie Dubarry and Valérie Chanoine and Julien Sein and Jean-Luc Anton and Bruno Nazarian and Manuel R. Mercier and Agnès Trébuchon and Chotiga Pattamadilok},

doi = {10.1162/imag_a_00524},

issn = {2837-6056},

year  = {2025},

date = {2025-03-31},

volume = {3},

publisher = {MIT Press},

abstract = {<jats:title>Abstract</jats:title>

               <jats:p>Reading relies on the ability to map written symbols with speech sounds. A specific part of the left ventral occipitotemporal cortex, known as the Visual Word Form Area (VWFA), plays a crucial role in this process. Through the automatization of the mapping ability, this area progressively becomes specialized in written word recognition. Yet, despite its key role in reading, the area also responds to speech. This observation raises questions about the actual nature of neural representations encoded in the VWFA and, therefore, the underlying mechanism of the cross-modal responses. Here, we addressed this issue by applying fine-grained analyses of within- and cross-modal repetition suppression effects (RSEs) and Multi-Voxel Pattern Analyses in fMRI and sEEG experiments. Convergent evidence across analysis methods and protocols showed significant RSEs and successful decoding in both within-modal visual and auditory conditions, suggesting that populations of neurons within the VWFA distinctively encode written and spoken language. This functional organization of neural populations enables the area to respond to both written and spoken inputs. The finding opens further discussions on how the human brain may be prepared and adapted for an acquisition of a complex ability such as reading.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{PhysRevD.111.054511,

title = {Lattice calculation of the π0, η and η' transition form factors and the hadronic light-by-light contribution to the muon g-2},

url = {10.1103/PhysRevD.111.054511},

doi = {American Physical Society},

year  = {2025},

date = {2025-03-21},

urldate = {2025-03-21},

volume = {Phys. Rev. D},

issue = {111},

pages = {5},

publisher = {Mar},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Gsell2025,

title = {Marangoni-like tissue flows enhance symmetry breaking of embryonic organoids},

author = {Simon Gsell and Sham Tlili and Matthias Merkel and Pierre-François Lenne},

doi = {10.1038/s41567-025-02802-2},

issn = {1745-2481},

year  = {2025},

date = {2025-03-11},

journal = {Nat. Phys.},

volume = {21},

number = {4},

pages = {644--653},

publisher = {Springer Science and Business Media LLC},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Meletti2025,

title = {On the influence of the heat transfer at the free surface of a thermally driven rotating annulus},

author = {Gabriel Meletti and Stéphane Abide and Uwe Harlander and Isabelle Raspo and Stéphane Viazzo},

doi = {10.1063/5.0248712},

issn = {1089-7666},

year  = {2025},

date = {2025-03-01},

volume = {37},

number = {3},

publisher = {AIP Publishing},

abstract = {Experiments on rotating annuli that are differentially heated in the radial direction have largely contributed to a better understanding of baroclinic instabilities. This configuration creates waves at a laboratory scale that are related to atmospheric circulations. Pioneer studies in baroclinic tanks have shown that experiments with low aspect ratios are more suitable to reproduce small-scale inertia gravity waves, but these tanks have a larger free surface, which leads to higher interactions with their surrounding environment. Considering the heat transferred through the free surface, the present work investigates its impacts on the baroclinic instability using direct numerical simulations (DNS).},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Pattamadilok2025,

title = {Learning to read transforms phonological into phonographic representations},

author = {Chotiga Pattamadilok and Shuai Wang and Deirdre Bolger and Anne-Sophie Dubarry},

doi = {10.1038/s41598-025-88650-9},

issn = {2045-2322},

year  = {2025},

date = {2025-02-13},

journal = {Sci Rep},

volume = {15},

number = {1},

publisher = {Springer Science and Business Media LLC},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Burela2025,

title = {Parametric model order reduction for a wildland fire model via the shifted POD-based deep learning method},

author = {Shubhaditya Burela and Philipp Krah and Julius Reiss},

doi = {10.1007/s10444-025-10220-4},

issn = {1572-9044},

year  = {2025},

date = {2025-02-03},

journal = {Adv Comput Math},

volume = {51},

number = {1},

publisher = {Springer Science and Business Media LLC},

abstract = {<jats:title>Abstract</jats:title>

          <jats:p>Parametric model order reduction techniques often struggle to accurately represent transport-dominated phenomena due to a slowly decaying Kolmogorov <jats:italic>n</jats:italic>-width. To address this challenge, we propose a non-intrusive, data-driven methodology that combines the shifted proper orthogonal decomposition (POD) with deep learning. Specifically, the shifted POD technique is utilized to derive a high-fidelity, low-dimensional model of the flow, which is subsequently utilized as input to a deep learning framework to forecast the flow dynamics under various temporal and parameter conditions. The efficacy of the proposed approach is demonstrated through the analysis of one- and two-dimensional wildland fire models with varying reaction rates, and its error is compared with the error of other similar methods. The results indicate that the proposed approach yields reliable results within the percent range, while also enabling rapid prediction of system states within seconds.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Mazières2025,

title = {Rapid change in red cell blood group systems after the main Out of Africa of Homo sapiens},

author = {Stéphane Mazières and Silvana Condemi and Wassim El Nemer and Jacques Chiaroni},

doi = {10.1038/s41598-024-83023-0},

issn = {2045-2322},

year  = {2025},

date = {2025-01-25},

journal = {Sci Rep},

volume = {15},

number = {1},

publisher = {Springer Science and Business Media LLC},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Xia2025,

title = {Influence of magnetic Cr and Fe doping on thermoelectric performance in PbSnTeSe high-entropy alloy},

author = {Ming Xia and Pascal Boulet and Marie-Christine Record},

doi = {10.1103/physrevb.111.045149},

issn = {2469-9969},

year  = {2025},

date = {2025-01-22},

journal = {Phys. Rev. B},

volume = {111},

number = {4},

publisher = {American Physical Society (APS)},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Reyes2025,

title = {Ground and Excited State Aromaticity in Azulene‐Based Helicenes},

author = {Amisadai Lorenzo Reyes and Fatim Ndeye Ndiaye and Albert Artigas and Yoann Coquerel and Cyril Terrioux and Nicolas Prcovic and Denis Hagebaum‐Reignier and Yannick Carissan},

doi = {10.1002/cphc.202400833},

issn = {1439-7641},

year  = {2025},

date = {2025-01-20},

journal = {ChemPhysChem},

volume = {26},

number = {7},

publisher = {Wiley},

abstract = {<jats:title>Abstract</jats:title><jats:p>Electron delocalization is studied in the ground singlet and first excited triplet states of azulene‐containing helicenes. After showing that the compounds we study can be synthesized, we show that they exhibit a charge separation in the ground state, which does not appear in their triplet excited state. Then, magnetically induced properties (IMS3D and ACID) and electron density decomposition methods (EDDB) are used to rationalize aromaticity in these systems. For azulene‐based helicenes larger than a critical size, that is, for more than six fused cycles, unexpected aromatic delocalization circuits appear. This feature is understood via the decomposition of the wavefunction on sets of carefully chosen local electronic structures and fragment orbital diagrams.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Muraglia2025,

title = {Multi-scale physics of magnetic reconnection in hot magnetized plasmas},

author = {Magali Muraglia and Olivier Agullo and Nicolas Dubuit and Roméo Bigué and Xavier Garbet},

doi = {10.1017/s0022377824001363},

issn = {1469-7807},

year  = {2025},

date = {2025-01-09},

journal = {J. Plasma Phys.},

volume = {91},

number = {1},

publisher = {Cambridge University Press (CUP)},

abstract = {<jats:p>Magnetic reconnection leads to the formation of island-shaped magnetic structure(s). Due to disagreement between theoretical evaluations of the characteristic reconnection time and observations, it is commonly accepted that the collisionality (or resistivity) is too low to explain magnetic reconnection phenomena in fusion plasmas. Thus, magnetic reconnection still raises many open questions. The work presented here aims to improve the fundamental knowledge about ‘the life of a magnetic island’. Here, in the light of the many works of the last 70 years, a new paradigm for understanding magnetic reconnection in fusion plasmas is proposed. The life of a magnetic island (whatever its scale) follows three phases: the origin, the growth and the saturation. The possible physical mechanisms at play in these three phases will be investigated. First, for the island origin, typical time scales in link with magnetic reconnection will be evaluated for three tokamaks of different sizes (TCV, WEST and JET) to verify if magnetic reconnection is such an unexplained phenomenon in fusion plasmas. Second, for the island drive, the richness of possible mechanisms leading to ‘rapid’ magnetic island growth in fusion devices will be presented for small and large scales. Third comes the island saturation step. Results on the prediction of a large island width at saturation are presented and discussed.</jats:p>},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Li2025,

title = {PITX2 expression and Neanderthal introgression in HS3ST3A1 contribute to variation in tooth dimensions in modern humans},

author = {Qing Li and Pierre Faux and Emma Wentworth Winchester and Guangrui Yang and Yingjie Chen and Luis Miguel Ramírez and Macarena Fuentes-Guajardo and Lauriane Poloni and Emilie Steimetz and Rolando Gonzalez-José and Victor Acuña and Maria-Cátira Bortolini and Giovanni Poletti and Carla Gallo and Francisco Rothhammer and Winston Rojas and Youyi Zheng and James C. Cox and Vaishali Patel and Matthew P. Hoffman and Li Ding and Chenchen Peng and Justin Cotney and Nicolas Navarro and Timothy C. Cox and Miguel Delgado and Kaustubh Adhikari and Andrés Ruiz-Linares},

doi = {10.1016/j.cub.2024.11.027},

issn = {0960-9822},

year  = {2025},

date = {2025-01-06},

journal = {Current Biology},

volume = {35},

number = {1},

pages = {131--144.e6},

publisher = {Elsevier BV},

keywords = {},

pubstate = {published},

tppubtype = {article}

}

@article{Al‐Jaaidi2024,

title = {Ultrafast Dynamics of Diketopyrrolopyrrole Dimers},

author = {Ali Al‐Jaaidi and Josene M. Toldo and Mario Barbatti},

doi = {10.1002/jcc.27547},

issn = {1096-987X},

year  = {2025},

date = {2025-01-05},

journal = {J Comput Chem},

volume = {46},

number = {1},

publisher = {Wiley},

abstract = {ABSTRACTDiketopyrrolopyrroles (DPPs) have attracted attention for their potential applications in organic photovoltaics due to their tunable optical properties and charge‐carrier mobilities. In this study, we investigate the excited‐state dynamics of a DPP dimer using time‐dependent density functional theory (TDDFT) and nonadiabatic molecular dynamics simulations. Our results reveal a near‐barrierless hydrogen migration state intersection that facilitates ultrafast internal conversion with a lifetime of about 400 fs, leading to fluorescence quenching. Electronic density analysis along the relaxation pathway confirms a hydrogen atom transfer mechanism. These findings highlight the critical role of state intersections in the photophysical properties of DPP dimers, providing new insights for the design of functionalized DPP systems aimed at suppressing nonradiative decay for enhanced performance in photovoltaic applications.},

keywords = {},

pubstate = {published},

tppubtype = {article}

}