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
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
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
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…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 X2(v=0,\ N=1-) - A21/2(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
Electron Impact Fragmentation Dynamics of Carbonyl Sulfide: A Combined Experimental and Theoretical StudyIn this study, we examine the interactions of low- to intermediate-energy electrons (0-45 eV) with carbonyl sulfide (OCS). These collisions lead to the formation of several anionic fragments,…Soumya Ghosh, Narayan Kundu, Aryya Ghosh et al.·Jun 14, 2025SaveLearn
Dipole-quadrupole coupling in triplet exciton-polaron quenching in a phosphorescent OLED emission layerImproving the efficiency and stability of organic light-emitting diodes (OLEDs) will further expand their present success in display applications. Triplet exciton-polaron quenching (TPQ) is an…Clint van Hoesel, Reinder Coehoorn, Peter A. Bobbert·Jun 12, 2025SaveLearn
Diagnostics of the condensate fraction in a clustered supersonic argon jetA new method for determining the condensate fraction and cluster density in absolute units has been proposed and tested for a supersonic argon jet, which can also be applied to supersonic jets of…Yu. S. Doronin, A. A. Tkachenko, V. L. Vakula et al.·Jun 7, 2025SaveLearn
Magnetic deflection of high-spin sodium dimers formed on helium nanodropletsSpectroscopic data on alkali-atom dimers residing on the surface of liquid helium nanodroplets have revealed that they are detected primarily in the weakly bound, metastable, spin-triplet state.…Thomas H. Villers, Benjamin S. Kamerin, Vitaly V. Kresin·May 15, 2025SaveLearn
Shift of nanodroplet and nanocluster size distributions induced by dopant pick-up statisticsIn pick-up experiments using nanodroplet and nanocluster beams, the size distribution of hosts carrying a specified number of dopants changes when the vapor density in the pick-up region is altered.…Marie Riddle, Angel I. Pena Dominguez, Benjamin S. Kamerin et al.·May 15, 2025SaveLearn
Tailoring Heat Transfer at Silica-Water Interfaces via Hydroxyl and Methyl Surface GroupsEfficient thermal transport across solid-liquid interfaces is essential for optimizing heat dissipation in modern technological applications. This study employs molecular dynamics (MD) simulations to…Viktor Mandrolko, Konstantinos Termentzidis, David Lacroix et al.·May 2, 2025SaveLearn