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Atoms, Volume 13, Issue 11

2025 November - 9 articles

Cover Story: Constructing accurate Potential Energy Surfaces (PESs) is essential in molecular modeling as they govern nuclear forces and enable reliable quantum-dynamics simulations. Ab initio methods provide highly accurate surfaces but are computationally expensive, whereas analytical models are efficient yet too rigid, especially for excited states. Neural networks provide flexible PES approximations but require large datasets. We investigate hybrid residual models that combine physics-based potentials with data-driven corrections. By comparing three hybrid approaches for the ground and first excited states of H₂, we show that they outperform both pure machine learning and pure physics-based models, particularly in low-data regimes. View this paper
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Articles (9)

  • Article
  • Open Access
1,532 Views
14 Pages

Electron Scattering from Superheavy Elements: Copernicium and Oganesson

  • Shruti Sarswat,
  • Saumyashree Baral and
  • Jobin Jose

20 November 2025

Superheavy elements are an ideal testbed for studying relativistic, exchange, and correlation effects in scattering phenomena. In this work, we investigate electron scattering from copernicium (Z=112) and oganesson (Z=118) atoms. Both the relativisti...

(This article belongs to the Section Atomic, Molecular and Nuclear Spectroscopy and Collisions)
  • Article
  • Open Access
1,005 Views
13 Pages

Antiprotonic Atoms as Gateways to HCI

  • Lidia Lappo,
  • Jakub Zieliński,
  • Fredrik P. Gustafsson,
  • Malgorzata Grosbart and ,
  • Georgy Kornakov and
  • Michael Doser
  • + 1 author+ 0 author

19 November 2025

The present study investigates the production of highly charged ions (HCIs) through the novel application of antiprotonic atoms and explores their potential for studying atomic and nuclear structures. Utilizing the Geant4 simulation toolkit, comprehe...

(This article belongs to the Special Issue 21st International Conference on the Physics of Highly Charged Ions)
  • Article
  • Open Access
2 Citations
1,306 Views
18 Pages

Hybrid Basis and Multi-Center Grid Method for Strong-Field Processes

  • Kyle A. Hamer,
  • Heman Gharibnejad,
  • Luca Argenti and
  • Nicolas Douguet

17 November 2025

We present a time-dependent framework that combines a hybrid basis, consisting of Gaussian-type orbitals (GTOs) and finite-element discrete-variable representation (FEDVR) functions, with a multicenter grid to simulate strong-field and attosecond dyn...

(This article belongs to the Special Issue Ab Initio Calculations in Atomic, Molecular, and Optical Physics: A Tribute to Barry Irwin Schneider)
  • Article
  • Open Access
1 Citations
1,928 Views
20 Pages

Computational and Spectroscopic Investigation of Diaminomethane Formation: The Simplest Geminal Diamine of Astrochemical Interest

  • Pravi Mishra,
  • Parmanand Pandey,
  • Rachana Singh,
  • Manisha Yadav and ,
  • Shivani,
  • Aftab Ahamad,
  • Alka Misra,
  • Amritanshu Shukla and
  • Poonam Tandon
  • + 4 authors+ 0 author

12 November 2025

A high-level ab initio characterization and formation of diaminomethane (DAM), the simplest geminal diamine, is presented to support its spectroscopic detection and astrochemical relevance in the interstellar medium. The C2v DAM conformer is identifi...

  • Article
  • Open Access
5 Citations
1,364 Views
14 Pages

Improving Quantitative Analysis of Lithium in Brines Using Laser-Induced Breakdown Spectroscopy with τ–Algorithm (τLIBS)

  • Juan Molina M.,
  • Carlos Aragón,
  • José A. Aguilera,
  • César Costa-Vera and
  • Diego M. Díaz Pace

12 November 2025

In this work, a quantitative analysis of Li in natural brines was carried out by laser-induced breakdown spectroscopy (LIBS) assisted by the τ–algorithm for detailed analysis of the experimental line shapes (τLIBS). Brine samples were collected from...

  • Article
  • Open Access
4 Citations
2,653 Views
16 Pages

10 November 2025

Constructing accurate Potential Energy Surfaces (PES) is a central task in molecular modeling, as it determines the forces governing nuclear motion and enables reliable quantum dynamics simulations. While ab initio methods can provide accurate PES, t...

  • Article
  • Open Access
817 Views
15 Pages

Single Ionization with Dressed Projectiles: An Improved Theory for Both Long- and Short-Range Interactions

  • Nicolás J. Esponda,
  • Michele A. Quinto,
  • Roberto D. Rivarola and
  • Juan M. Monti

9 November 2025

In this work, we present a theoretical model to investigate electron emission in collisions between dressed ions with He atoms and H2 molecules. The projectile potential is described as the sum of a long- and short-range terms. The last term includes...

(This article belongs to the Section Atomic, Molecular and Nuclear Spectroscopy and Collisions)
  • Article
  • Open Access
1 Citations
2,736 Views
38 Pages

5 November 2025

The presence of dominant interatomic dispersion forces on the nanoscale holds the promise for breakthrough applications in key areas of quantum sensing, such as accelerometry, as well as nano-manipulation and energy storage. In order to do work, nano...

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Atoms - ISSN 2218-2004