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 4
Correlation between normal character and Raman intensities of isotopologues of carbon dioxide
Previous studies on the vibrational structure of carbon dioxide isotopologues have revealed a correlation between the strength of Fermi interactions and a recently defined normal-mode parameter.Putting a Temperature on Electron Correlation
It is common wisdom that a better understanding of how to quantify electron correlation should lead to more efficient treatments of the correlation problem.Adding Temperature to the Adiabatic Connection: Hybrid Functionals for Static and Dynamic Correlation
Capturing static and dynamic electron correlation simultaneously at manageable computational cost remains a key challenge in electronic structure theory.ActMOF: Mapping Reticular Synthesis through Active Learning
Reticular chemistry allows metal-organic frameworks (MOFs) to be designed from their building units, yet their synthesis remains constrained by sparse experimental data, noisy crystallization…A constructive solution to the $n$-representability problem
We present an instantiation of the constructive solution to the fermionic quantum marginal problem by building the complete family of two-body witnesses at each level of a weighted sum-of-squares…A tutorial on quantum scattering theory and coupled-channel calculations of bimolecular collisions
Collisions between atoms and molecules govern how energy is exchanged and redistributed in the gas phase, underpinning phenomena from spectral line broadening and interstellar molecular excitation…WannierSTM: Efficient superconducting scanning-probe spectroscopy from maximally localized Wannier functions
We present a Python-based program that combines maximally localized Wannier functions-based first-principles electronic structure with the nonequilibrium Green's function formalism to enable…All-electron machine-learned orbital-free density functional for periodic CHNO systems
We introduce STRUCTURES-P, a machine-learned all-electron orbital-free density functional for periodic CHNO systems.Can Machine Learning Potentials Be More Accurate Than the Methods They Are Trained On?
Although machine learning potentials (MLPs) generalize across configurational and chemical compound spaces, their accuracy is commonly believed to be limited by their training methods, with…Extrapolating Collisional Rate Coefficients for Molecules of Astrophysical Interest Using Neural Networks
State-to-state rate coefficients for inelastic molecular collisions are essential inputs for non-local thermodynamic equilibrium radiative transfer models, yet their computation using quantum…Does Pretraining Teach Chemical Language Models Chemistry?
Chemical language models (CLMs) are pretrained on large corpora of molecules with the aim of learning representations that transfer to diverse downstream tasks.Joint Neural Posterior Estimation and Model Selection for Chemical Reaction Networks
Simulation-based Bayesian inference for Chemical Reaction Networks (CRNs) must simultaneously solve two computationally demanding problems: discriminating between overlapping reaction pathways and…Post-Optimization Subspace Corrections to Quantum Ansätze
Circuit depth and measurement count are the main limitations for chemical applications of the leading variational quantum algorithms on quantum computers.PairIT: Autoregressive Transformers for Low-Data Molecule Optimization
Generating novel molecules with desired properties is a central challenge in drug discovery.Exact Gaussian--Hermite closure of the mapping quantum--classical Liouville equation
In the Meyer--Miller--Stock--Thoss mapping representation, the Liouville operator of the quantum--classical Liouville equation contains an excess coupling term in addition to the Poisson bracket.Optical Detection of Coherent Nuclear Spin Control in a Molecular System at Room Temperature
Molecular systems with optically addressable electron spins are emerging as versatile quantum sensing platforms, offering tunable qubit properties and molecular-scale spatial control.Solvating machine-learning interatomic potentials for solution-phase chemistry
Most machine-learning interatomic potentials (MLIPs) are trained on gas-phase data, which limits their use for chemistry in solution.MIRRA: Fast, High-Fidelity Molecular Generation with Chemistry-Informed Discrete Flow Matching
Fast, high-fidelity molecular generation requires accurate chemical choices and efficient sampling.TorchSpin: Differentiable Electron Paramagnetic Resonance Simulation in PyTorch
Interpreting electron paramagnetic resonance (EPR) spectra commonly requires repeated forward simulation and optimization of spin Hamiltonian parameters.Molecular Vibronic Complexity as a Quantum Resource for Optimal Control: Nonadiabatic Mixing Creates Protected Coherence Subspaces in Dissipative Environments
In molecules, electronic coherence typically decays within a few hundred femtoseconds, a timescale usually attributed to the environment.
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