Interpretable, Physics-Informed Learning Reveals Sulfur Adsorption and Poisoning Mechanisms in 13-Atom Icosahedra NanoclustersTransition-metal nanoclusters exhibit structural and electronic properties that depend on their size, often making them superior to bulk materials for heterogeneous catalysis. However, their…Raiane Ferreira Monteiro, João Marcos T. Palheta, Tulio Gnoatto Grison et al.·Jan 20, 2026SaveLearn
Quantum Study of Dispersion-Corrected Electronic and Optical Properties of syn- and anti- B18H22 Clusters with/without Sulfur Doping for Tunable OptoelectronicsThis study presents a detailed quantum chemical investigation of the electronic and excited-state properties of syn- and anti-isomers of the borane cluster B18H22 and their sulfur-doped derivatives.…Fakher Abbas, Nabil Joudieh, Habib Abboud et al.·Jan 5, 2026SaveLearn
Experimental determination of emission cross sections for electron induced processes in a supersonic argon jetThe article discusses an original spectroscopic method for the study of supersonic argon jets in atomic and cluster flow regimes. The method is based on absolute measurements of the VUV radiation…Yu. S. Doronin, A. A. Tkachenko, V. L. Vakula et al.·Jan 5, 2026SaveLearn
Coexistence of close packed structures in large substrate-free Ar-Kr clusters according to THEED dataA quantitative phase analysis of substrate-free single-component and binary clusters of the Ar-Kr system obtained by adiabatic expansion of gas into vacuum through a supersonic nozzle was performed.…O. G. Danylchenko, O. P. Konotop·Jan 5, 2026SaveLearn
Quantum Study of Halogen Substituted anti-B18H22 Borane Clusters for OptoelectronicsWe offer a quantum chemical analysis of mono-halogenated borane molecules using DFT and TD-DFT theories, applying the PBE0/def2-SVPD and B3LYP/6-311+G(d) methods as implemented in ORCA, and explore…Mahmoud Deeb, Nabil Joudieh, Nidal Chamoun et al.·Jan 5, 2026SaveLearn
Coordination-driven magic numbers in protonated argon clustersThe structural properties of rare-gas clusters can be primarily described by a simple sphere packing model or by pairwise interactions. Remarkably, adding a single proton yields a large set of magic…Saajid Chowdhury, María Judit Montes de Oca-Estévez, Florian Foitzik et al.·Jan 2, 2026SaveLearn
Decoding Molecular Geometries in Coulomb Explosion Imaging via Physics-Informed Deep Neural NetworkDetermining the absolute configuration of gas-phase molecules in position-space has long been a fundamental challenge in molecular physics. While strong-field-induced Coulomb explosion imaging (CEI)…Xingyu Guo, Enliang Wang, Wenguang Wu et al.·Dec 18, 2025SaveLearn
Curvature-Dependent Polarity of Interfacial Energy Flow in Functionalized CNT Polymer Nanocomposites: A Reactive Molecular Dynamics PerspectiveCarbon nanotube (CNT)-polymer composites are widely engineered using surface coatings and chemical treatments to improve interfacial bonding and load transfer. It has been suggested in the…Mehedi Hasan, Khayrul Islam, Michael T. Kio et al.·Nov 23, 2025SaveLearn
Contact cluster modeling of allosteric communication in PDZ domainsAllostery, the intriguing phenomenon of long-range communication between distant sites in proteins, plays a central role in biomolecular regulation and signal transduction. While it is commonly…Emanuel Dorbath, Fabian Rudolf, Adnan Gulzar et al.·Nov 20, 2025SaveLearn
Exceptional-Point-Induced Sensitivity-Robustness Phase Transition in Quantum InterferenceQuantum interference underpins many quantum information protocols but is typically studied in lossless Hermitian systems. Here, we reveal an exceptional point induced phase transition in two photon…Xing Lin, Shuang Zhang·Nov 20, 2025SaveLearn
A note on the minimal pairwise distance in optimal Lennard-Jones N-body clustersGood a-priori bounds on the smallest pairwise distance rmin(LJNgmin) for a three-dimensional (3D) Lennard-Jones N-body cluster of globally minimal energy can significantly…Michael K. -H. Kiessling, David J. Wales·Nov 19, 2025SaveLearn
Non-equilibrium Molecular Dynamics Study of Surface Wettability Effects on Pool Boiling of Water over Nanoscale Aluminum SubstrateNon-equilibrium molecular dynamics (NEMD) simulations were used to study pool boiling of water films on an ultra-thin planar aluminum substrate as well as the effect of surface wettability. The…Farhad Sotoudeh, Jafar Ghazanfarian·Oct 25, 2025SaveLearn
Impact of Atomic Substitution on Core-Hole Relaxation Dynamics: A Study of Br2 and IBrUnderstanding inner-shell decay processes in heavy-element molecules is essential for unraveling x-ray-induced photodynamics and advancing molecular imaging techniques. In this study, we investigate…Nivedita Bhat, Yeonsig Nam, Linda Young et al.·Sep 29, 2025SaveLearn
Electron scattering from aminoacetonitrile: effects of polarisation-correlation and basis-set on cross sectionAminoacetonitrile occupies a prime importance in the interface between astrochemistry and prebiotic chemistry. Its detection in the ISM establishes it as part of the organic inventory of star-forming…Irabati Chakraborty, Bobby Antony·Sep 23, 2025SaveLearn
Investigation of low-energy electron scattering from ethylene glycolEthylene glycol is a prebiotically relevant complex organic molecule detected in interstellar and cometary environments, yet quantitative low-energy electron-ethylene glycol scattering data remain…Irabati Chakraborty, Bobby Antony·Sep 23, 2025SaveLearn
Effect of correlation on the elastic scattering of slow positrons from moleculesMany-body correlation plays a crucial role in the low-energy positron-molecule scattering dynamics. In the present work, we have integrated a recent model correlation potential, developed by Swann…Snigdha Sharma, Dhanoj Gupta·Sep 19, 2025SaveLearn
XUV fluorescence as a probe of interatomic Coulombic decay of resonantly excited He nanodropletsSuperfluid He nanodroplets resonantly excited by extreme ultraviolet (XUV) pulses exhibit complex relaxation dynamics, including the formation of metastable excited He* atoms trapped in bubbles,…Keshav Sishodia, Ltaief Ben Ltaief, Niklas Scheel et al.·Sep 11, 2025SaveLearn
Dissociative recombination of NeH+ with low-energy electrons: Multichannel quantum defect theory including non-adiabatic couplingsTheoretical investigation of the dissociative recombination (DR) of NeH+ with low-energy electrons in the regime where the process occurs without direct potential energy curve crossings is presented.…Riyad Hassaine, Janos Zsolt Mezei, Dahbia Talbi et al.·Sep 6, 2025SaveLearn
Double Ionization to CO2 Produces Molecular Oxygen: A Roaming MechanismWe report a combined experimental and theoretical study on the formation of O2+ by electronimpact double ionization and fragmentation of carbon dioxide (CO2) molecule. Through fragment ions and…Qibo Ma, Xintai Hao, Jiaqi Zhou et al.·Sep 6, 2025SaveLearn
Study of low-energy electron-induced dissociation of 1-PropanolThe fragmentation of 1-propanol resulting from dissociative electron attachment has been explored across an energy range of 3.5 to 16 eV. Four distinct ion species are identified: H-,…Soumya Ghosh, Dipayan Chakraborty, Anirban Paul et al.·Aug 27, 2025SaveLearn
AlF-AlF sticking time and prospects for ultracold dimersWe report on the sticking time of the AlF dimer in the ultracold regime. We employ a full-dimensional potential energy surface for AlF-AlF, constructed using a machine learning approach [X. Liu et…Mahmoud A. E. Ibrahim, Mateo Londoño, Jesús Pérez-Ríos·Aug 1, 2025SaveLearn
Time-resolved solvation of alkali ions in superfluid helium nanodroplets: Theoretical simulation of a pump-probe studyThe solvation process of an alkali ion (Na+, K+, Rb+, Cs+) inside a superfluid 4He2000 nanodroplet is investigated theoretically using liquid 4He time-dependent density…Ernesto García-Alfonso, Manuel Barranco, Martí Pi et al.·Jul 19, 2025SaveLearn
Optical cycling of MgF molecules within the hyperfine states in X(N=1) stateWe investigated the optical cycling effect of the X2Σ(v=0,\ N=1-) - A2Π1/2(v'=0,\ J'=1/2+) band of MgF molecules, specifically the P1/Q12(1)…Kikyeong Kwon, Seunghwan Roh, Youngju Cho et al.·Jun 30, 2025SaveLearn
Stern-Gerlach deflection of cryogenically cold polyatomic molecules in superfluid nanodropletsBeam deflection is capable of providing valuable information about the magnetic moments of molecules and clusters as well as the relaxation dynamics of their spins. However, observations have been…Benjamin S. Kamerin, Thomas H. Villers, John W. Niman et al.·Jun 25, 2025SaveLearn
Taylor-mode automatic differentiation for constructing molecular rovibrational Hamiltonian operatorsWe present an automated framework for constructing Taylor series expansions of rovibrational kinetic and potential energy operators for arbitrary molecules, internal coordinate systems, and molecular…Andrey Yachmenev, Emil Vogt, Álvaro Fernández Corral et al.·Jun 25, 2025SaveLearn