Cover Image

How Atoms Interact Within Molecules

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Kabylda, Adil, Esders, Malte, Gori, Matteo, Chmiela, Stefan, Müller, Klaus-Robert, Tkatchenko, Alexandre
Format:	Preprint
Published:	2026
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Analyzing Atomic Interactions in Molecules as Learned by Neural Networks
by: Esders, Malte, et al.
Published: (2024)

Towards Linearly Scaling and Chemically Accurate Global Machine Learning Force Fields for Large Molecules
by: Kabylda, Adil, et al.
Published: (2022)

MBD-ML: Many-body dispersion from machine learning for molecules and materials
by: Moerman, Evgeny, et al.
Published: (2026)

QCell: Comprehensive Quantum-Mechanical Dataset Spanning Diverse Biomolecular Fragments
by: Kabylda, Adil, et al.
Published: (2025)

Quantum Field Approaches to Chemical Systems
by: Karimpour, Reza, et al.
Published: (2026)

Are Molecules Magical? Non-Stabilizerness in Molecular Bonding
by: Sarkis, Matthieu, et al.
Published: (2025)

Machine Learning Force Fields
by: Unke, Oliver T., et al.
Published: (2020)

A Transferable Model of Molecular Exchange-Repulsion Interaction from Anisotropic Valence Density Overlap
by: Wing, Dahvyd, et al.
Published: (2025)

From Peptides to Nanostructures: A Euclidean Transformer for Fast and Stable Machine Learned Force Fields
by: Frank, J. Thorben, et al.
Published: (2023)

Two Protons, Two Positrons, and Four Electrons: Covalent Bond with van der Waals Characteristics
by: Charry, Jorge, et al.
Published: (2026)

Quantum-Accurate Conformational Stabilities and Vibrational Dynamics in Molecules and Proteins with Machine-Learned Force Fields
by: Suárez-Dou, Sergio, et al.
Published: (2026)

QMeCha: quantum Monte Carlo package for fermions in embedding environments
by: Barborini, Matteo, et al.
Published: (2025)

aims-PAX: Parallel Active eXploration for the automated construction of Machine Learning Force Fields
by: Henkes, Tobias, et al.
Published: (2025)

Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations
by: Hilfiker, Mathias, et al.
Published: (2025)

Force-Field-Enhanced Neural Network Interactions: from Local Equivariant Embedding to Atom-in-Molecule properties and long-range effects
by: Plé, Thomas, et al.
Published: (2023)

Triatomic Photoassociation in an Ultracold Atom-Molecule Collision
by: Elkamshishy, Ahmed A., et al.
Published: (2022)

Analytical Correlation in the H$_{2}$ Molecule from the Independent Atom Ansatz
by: Leung, Alanna 'Lanie', et al.
Published: (2024)

Accurate quantum Monte Carlo forces for machine-learned force fields: Ethanol as a benchmark
by: Slootman, Emiel, et al.
Published: (2024)

Machine Learning Multiscale Interactions
by: Solé, Àlex, et al.
Published: (2026)

Gaussian Entanglement Measure: Applications to Multipartite Entanglement of Graph States and Bosonic Field Theory
by: Gori, Matteo, et al.
Published: (2024)

Enhancing NMR Shielding Predictions of Atoms-in-Molecules Machine Learning Models with Neighborhood-Informed Representations
by: Das, Surajit, et al.
Published: (2025)

Mechanical Properties of Nanoporous Graphenes: Transferability of Graph Machine‐Learned Force Fields Compared to Local and Reactive Potentials
by: Adil Kabylda, et al.
Published: (2024)

$Δ$-Machine Learning to Elevate DFT-based Potentials and a Force Field to the CCSD(T) Level Illustrated for Ethanol
by: Nandi, Apurba, et al.
Published: (2024)

Applying R-Matrix Theory to Atom-Molecule Inelastic Collisions: the case study of H$_2$O + H
by: García-Vázquez, Ricardo Manuel, et al.
Published: (2025)

Erfonium: A Hooke Atom with Soft Interaction Potential
by: Karwowski, Jacek, et al.
Published: (2023)

Repulsive Inverse-Distance Interatomic Interaction from Many-Body Quantum Electrodynamics
by: Di Cairano, Loris, et al.
Published: (2025)

Chemical Origins of Non-Bonded Interactions Within and Between Solids
by: Robinson, Paul J., et al.
Published: (2026)

Quantum-Electrodynamical Time-Dependent Density Functional Theory Description of Molecules Interacting with Light
by: Aklilu, Yetmgeta, et al.
Published: (2026)

Selective Excitation of Vibrations in a Single Molecule
by: Luo, Yang, et al.
Published: (2024)

The Direct-Product Decomposition Approach for Symmetry Exploitation in Many-Body Methods in Case of Non-Abelian Point Groups
by: Hellmann, Malte, et al.
Published: (2026)

Complete and Efficient Covariants for 3D Point Configurations with Application to Learning Molecular Quantum Properties
by: Maennel, Hartmut, et al.
Published: (2024)

Optimal transport distances to characterise electronic excitations
by: Lieberherr, Annina Z., et al.
Published: (2023)

The Møller-Plesset Adiabatic Connection at Large Coupling Strengths for Open-shell Systems
by: Daas, Kimberly J., et al.
Published: (2024)

Recovering Exact Vibrational Energies Within a Phase Space Electronic Structure Framework
by: Wu, Xinchun, et al.
Published: (2025)

Nonadiabatic Dynamics of Molecules Interacting with Metal Surfaces: Extending the Hierarchical Equations of Motion and Langevin Dynamics Approach to Position-Dependent Metal-Molecule Couplings
by: Mäck, Martin, et al.
Published: (2024)

Musical Molecules: Sonifying the IR Spectra and Modeling Intramolecular Vibrational Energy Redistribution of Small Molecules
by: Kim, Sophia H., et al.
Published: (2026)

Enhancing Accuracy of Quantum-Selected Configuration Interaction Calculations using Multireference Perturbation Theory: Application to Aromatic Molecules
by: Shirai, Soichi, et al.
Published: (2025)

$Δ$ADAPT-VQE: Toward Accurate Calculation of Excitation Energies on Quantum Computers for BODIPY Molecules With Application in Photodynamic Therapy
by: Nykänen, Anton, et al.
Published: (2024)

The Electronic Structure of the Hydrogen Molecule: A Tutorial Exercise in Classical and Quantum Computation
by: Graves, Vincent, et al.
Published: (2023)

Singlet Fission among two Single Molecules
by: Paul, Sumanta, et al.
Published: (2025)