Imagen de Portada

Benchmarking machine-learned interatomic potentials for molecular infrared spectroscopy

Fuente: arXiv

Guardado en:

Detalles Bibliográficos
Autores principales:	Bhatia, Nitik, Krejci, Ondrej, Rinke, Patrick
Formato:	Preprint
Publicado:	2026
Materias:	Chemical Physics Atomic and Molecular Clusters
Acceso en línea:	Acceder al recurso
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

Leveraging active learning-enhanced machine-learned interatomic potential for efficient infrared spectra prediction
por: Bhatia, Nitik, et al.
Publicado: (2025)

Enhancement of the molecular electron chirality by electronic excitation
por: Kuroda, Naoya, et al.
Publicado: (2024)

Imaging transient molecular configurations in UV-excited diiodomethane
por: Venkatachalam, Anbu Selvam, et al.
Publicado: (2025)

Taylor-mode automatic differentiation for constructing molecular rovibrational Hamiltonian operators
por: Yachmenev, Andrey, et al.
Publicado: (2025)

Controlled molecule injector for cold, dense, and pure molecular beams at the European x-ray free-electron laser
por: He, Lanhai, et al.
Publicado: (2024)

Accurate neural-network-based fitting of full-dimensional two-body potential energy surfaces
por: Finenko, Artem
Publicado: (2022)

Creation and precise spectroscopy of $^{86}$Sr$_2$ halo molecules
por: Iritani, Brandon, et al.
Publicado: (2026)

Bond breaking and making in mixed clusters of fullerene and coronene molecules following keV-ion impact
por: Florin, Naemi, et al.
Publicado: (2024)

Hydrogen-atom roaming reactions in water clusters: Unveiling an unusual dimension of water reactivity through first-principles calculations and machine learning
por: Liu, Rui, et al.
Publicado: (2026)

MACE4IRmol: An uncertainty-aware foundation model for molecular infrared spectroscopy
por: Bhatia, Nitik, et al.
Publicado: (2025)

Fluorescence and Relaxation Dynamics of Cesium in Argon Matrices: Multiple Trapping Sites and Host-Guest Interactions
por: Lahs, S., et al.
Publicado: (2026)

Electron Impact Fragmentation Dynamics of Carbonyl Sulfide: A Combined Experimental and Theoretical Study
por: Ghosh, Soumya, et al.
Publicado: (2025)

Accurate Determination of Blackbody Radiation Shifts in a Strontium Molecular Lattice Clock
por: Iritani, B., et al.
Publicado: (2023)

Direct three-body atom recombination: halogen atoms
por: Koots, Rian, et al.
Publicado: (2025)

Study of low-energy electron-induced dissociation of 1-Propanol
por: Ghosh, Soumya, et al.
Publicado: (2025)

The $a^3Σ^+$ state of KCs revisited: hyperfine structure analysis and potential refinement
por: Krumins, V., et al.
Publicado: (2022)

The two-positron gluic bond as a manifestation of "super" van der Waals interactions
por: Goli, Mohammad, et al.
Publicado: (2026)

Single-Photon Double Ionization of Ozone
por: Ideböhn, Veronica Daver, et al.
Publicado: (2026)

Effect of correlation on the elastic scattering of slow positrons from molecules
por: Sharma, Snigdha, et al.
Publicado: (2025)

Low temperature jet spectra of (DFE)2, DFE-He, DFE-He2 and DFE in the 2210-3105 cm-1 region (DFE = 1,1 difluoroethylene)
por: Barclay, A. J., et al.
Publicado: (2025)

Vibrational Strong Coupling of Ro-Vibrational States of Gaseous N2O Molecules
por: Kadyan, Akhila, et al.
Publicado: (2024)

Testing Lennard-Jones Clusters for Optimality
por: Kiessling, Michael K. -H.
Publicado: (2023)

Large circular dichroism in the total photoemission yield of free chiral nanoparticles created by a pure electric dipole effect
por: Hartweg, Sebastian, et al.
Publicado: (2025)

Encapsulation-Induced Alignment in Endofullerenes
por: Smucker, Jonathan, et al.
Publicado: (2025)

Canonical-Polyadic-Decomposition of the Potential Energy Surface Fitted by Warm-Started Support Vector Regression
por: Miao, Zekai, et al.
Publicado: (2024)

Double Ionization to CO2 Produces Molecular Oxygen: A Roaming Mechanism
por: Ma, Qibo, et al.
Publicado: (2025)

Correlated Rotational Alignment Spectroscopy: A New Tool for High-Resolution Spectroscopy and the Analysis of Heterogeneous Samples
por: Schultz, Thomas
Publicado: (2024)

Size effect in correlation-driven charge migration in correlation bands of alkyne chains
por: Belles, Enguerran, et al.
Publicado: (2023)

Tracking Microhydration of the NaCl Rocksalt Molecule in Helium Nanodroplets by Penning Ionization Electron Spectroscopy
por: Ltaief, Ltaief Ben, et al.
Publicado: (2025)

Interplay of protection and damage through intermolecular processes in the decay of electronic core holes in microsolvated organic molecules
por: Bloß, Dana, et al.
Publicado: (2024)

Conjugation in hydrogen-bonded systems
por: Novakovskaya, Yulia V.
Publicado: (2012)

First close-coupling study of the excitation of a large cyclic molecule: collision of c-C5H6 with He
por: Demes, Sándor, et al.
Publicado: (2024)

Site- and Energy-Selective Low-Energy Electron Emission by X-Rays in Aqueous Phase
por: Bloß, Dana, et al.
Publicado: (2024)

Electronic dynamics created at conical intersections and its dephasing in aqueous solution
por: Chang, Yi-Ping, et al.
Publicado: (2024)

Time-resolved solvation of alkali ions in superfluid helium nanodroplets: Theoretical simulation of a pump-probe study
por: García-Alfonso, Ernesto, et al.
Publicado: (2025)

Technomolecular Materials: 3D Printed 2D Nanosheets with Self Patterned Electrodes
por: Hamoudi, Hicham, et al.
Publicado: (2025)

Structures and stabilities of mixed clusters of fullerene and coronene molecules
por: Florin, Naemi, et al.
Publicado: (2024)

Effect of the ${\rm^{15}N(p,α)^{12}C}$ reaction on the kinetic energy release of water molecule fragmentation
por: He, Zhuohang, et al.
Publicado: (2024)

Shift of nanodroplet and nanocluster size distributions induced by dopant pick-up statistics
por: Riddle, Marie, et al.
Publicado: (2025)

Random Spin Committee Approach For Smooth Interatomic Potentials
por: Cărare, Vlad, et al.
Publicado: (2024)