General & Applied Physics · Physics & Astronomy
Chemical Physics
The newest papers in Chemical Physics that ReadSearch has read, newest first. Each links to its own page, with its authors, date, where it was published and the original.
160 papers, from 4 September 2026 to 5 November 2026: 160 arXiv preprints.
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Newest papers, page 6
Neural Petri flows for chemical reactions
Petri nets have been used to describe chemical processes such as reactions.They map well to chemistry: Places are the bonds between atoms and the free valence of each atom, a token is a unit of bond…Coupled cluster theory for multireference and open-shell molecules
We introduce a simple coupled cluster approach for multireference and open-shell systems.X2C-inspired approximation of the Dirac coupling operator in a multiwavelet basis
We present a method to obtain the proven exact 2-component (X2C) method, normally applied to Gaussian-type fixed Hilbert bases, in an adaptative non-uniform grid basis of the Hilbert space, namely…From Ground State to Electronic and Vibronic Spectra via Memory Kernel Coupling Theory and Neural Quantum States
Modelling molecular absorption spectra from scalable ground-state representations is challenging because conventional approaches often require explicit excited states or time propagation.Beyond ideal cavities: quantifying the impact of cavity dissipation on light-matter strong coupling
Cavity Quantum Electrodynamics (Cavity-QED) offers a powerful framework for controlling light-matter interactions, yet first-principles approaches commonly assume ideal, lossless cavity fields.Equivariant Flow Matching for Electron Density Prediction
Machine learning surrogates for density functional theory (DFT) have been increasingly used to reduce the cost of first-principles calculations.Correlated memory effect of environment in radical-pair magnetoreception
In the photoreceptor compass model, a light-generated, spin-correlated radical pair undergoes singlet-triplet interconversion driven by Zeeman and anisotropic hyperfine interactions, leading to…Quasiparticle quantum simulation of materials with the Bethe-Salpeter equation
The first-principles quantum simulation of the full electronic Hamiltonian of a material model of realistic size appears daunting even in a future era of fully fault-tolerant quantum computers.Explainable Molecular Structure Inference from GC--MS with Diffusion Models and LLM Reranking
GC--EI--MS is an important technique for analyzing volatile and semivolatile compounds in complex samples.Pathway-resolved analysis of internal conversion enabled by Gaussian boson sampling
Gaussian Boson Sampling (GBS) has provided strong evidence of quantum advantage, motivating the search for real-world applications.Electronic Density versus Geometry for Machine-Learned Molecular Absorption Spectra
Molecular optical absorption spectroscopy provides a direct probe of electronic structure and is widely used for molecular identification, interpretation of photophysical behaviour, and planning of…PyCC: A Reference Quantum Chemistry Python Package for Education, Validation, and Rapid Prototyping
PyCC is a Python-based quantum chemistry package that emphasizes coupled cluster and related methods.SupraTITO: Transferable Generative Molecular Dynamics for Supramolecular Systems
Peptide sequence governs both the structures formed through supramolecular assembly and the dynamics by which they emerge, but predicting either requires resolving slow collective processes among…Molecular Dynamics with Nuclear Effects on Quantum Computers
Nuclear quantum effects are critical for describing proton transfer and hydrogen bonding, but their incorporation into quantum chemistry calculations is often computationally prohibitive on…Symmetry considerations in chirality-induced spin selectivity
The chirality-induced spin selectivity (CISS) effect, the coupling between structural chirality and electron spin polarization, has been experimentally observed across many diverse systems.Hardware-Efficient Ground-State Preparation using Variational Imaginary-Time Majorana Evolution
Compact ground-state preparation circuits are essential for early fault-tolerant quantum chemistry.BranchIP: Learning Adaptive Equivariant Computation for Interatomic Potentials
Equivariant machine learning interatomic potentials (MLIPs) have revolutionized atomistic modeling, but accurate treatment of complex materials and molecular systems demands expensive models.Polynomial-time classical and quantum simulation of quantum impurity models
Quantum impurity models are paradigmatic models of interacting quantum matter, as well as key computational primitives for modern electronic-structure methods.DISSOLVR: An Interpretable and Fast Framework for Aqueous and Organic Solubility Prediction
High-fidelity solubility prediction is fundamental to pharmaceutical development and environmental partitioning, where accurate modeling must couple molecular structure with thermodynamic behavior…A strategic roadmap for an atomistic machine-learning ecosystem
Data-driven machine learning (ML) techniques have become an essential tool in many domains of science.
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