Electron-Stimulated Desorption of D Atoms from Gibbsite (Al(OD)3) and D2O Ice: Energy and Temperature Dependence of Translational Energy DistributionsThe electron-stimulated desorption (ESD) of neutral D atoms from gibbsite (Al(OD)3) nanoplatelets and amorphous D2O ice has been investigated using 2+1 resonance-enhanced multiphoton…William T. P. Denman, Brant M. Jones, Jacob Messner et al.·Jul 27, 2026SaveLearn
Recommended Second Virial Coefficients for Nitrogen and OxygenWe provide recommended values for the second virial coefficient, B(T), and its uncertainty, for molecular nitrogen and oxygen. The temperature range covered is 20-3000 K for nitrogen and…Robert Hellmann, Giovanni Garberoglio, Allan H. Harvey·Jul 27, 2026SaveLearn
Quantum Coherence Governs Macroscopic Polymorphism in Organic SemiconductorsPolymorphism in organic semiconductors is conventionally framed as equilibrium thermodynamic selection, yet atmospheric-pressure vapor deposition routinely produces metastable phases that defy…Hai Wang, Tianhong Huang, Jiawei Chang et al.·Jul 27, 2026SaveLearn
Symmetry of Spin Systems as Automorphisms of Undirected Weighted Graphs: Realizability Criterion and Complete Taxonomy up to 14 SpinsExact simulation of high-resolution NMR spectra requires block diagonalization of the spin Hamiltonian, whose dimension grows exponentially with the number of spins N; symmetry is the principal…Dmitry A. Cheshkov, Dmitry O. Sinitsyn, Artemiy I. Nichugovskiy·Jul 26, 2026SaveLearn
Fanpy 2.0: Wavefunction Implementation and Analysis Tools for Flexible Ansatz DesignFanpy is a Python library for developing new wavefunction methods. It enables users to quickly convert mathematical expressions into working code through a modular design based on the Flexible Ansatz…Krisztina Zsigmond, Rugwed Lokhande, Carlos E. V. de Moura et al.·Jul 25, 2026SaveLearn
The application of theory of probability to the modelling of chemical kinetics systemsWe consider a model of chemical kinetics for which the derivation of equations does not rely on the law of mass action, but is rather based on such principles as the joint probability and the…Maxim Nazarov·Jul 25, 2026SaveLearn
DeepHartree: A Poisson-Coupled Neural Field for One-Shot Density Functional TheoryLinear-combination-of-atomic-orbital (LCAO) density functional theory (DFT) incurs steep costs when it constructs Coulomb terms and iterates the self-consistent field (SCF) equations. Matrix-learning…Jiankun Wu, Jinming Fan, Chao Qian et al.·Jul 25, 2026SaveLearn
Quantum field theory approach for multistage chemical kinetics in liquidsReaction-diffusion processes play an important role in a variety of physical, chemical, and biological systems. Conventionally, the kinetics of these processes are described by the law of mass…Roman V. Li, Oleg A. Igoshin, Evgeny B. Krissinel et al.·Jul 25, 2026SaveLearn
Uncertainty Quantification for Free Energy Calculations by Generalized Hierarchical Bayesian InferenceFree energy calculations are routinely used to study molecular processes inaccessible to unbiased molecular dynamics, but their utility ultimately depends on knowing when and how much their…Martin Skorna, Adam Gottfried, Zuzana Janackova et al.·Jul 24, 2026SaveLearn
Hidden excimer formation in the gas-phase photodynamics of a BN-doped phenanthreneReplacing CC units by isoelectronic BN motifs provides a powerful strategy to tune the electronic structure and excited-state chemistry of polycyclic aromatic hydrocarbons (PAHs). Here, we combine…Jonas Fackelmayer, Michael Bühler, Michael Müller et al.·Jul 24, 2026SaveLearn
Chiral vibrational modes and vibrational circular dichroismThe recent interest in chiral phonons in a variety of physical phenomena and their hypothesized role in the chiral-induced spin selectivity effect [Phys. Rev. Research, 5, L022039 (2023)] call for…Xuecheng Tao, Clàudia Climent, Ethan Abraham et al.·Jul 24, 2026SaveLearn
Unexpected Collisional Rotational Excitation via Long-Range Capture and OrbitingCollisional rotational excitation is a fundamental process in many gaseous environments. The textbook hard-sphere model stipulates that high rotational excitation results from head-on collisions,…Dasarath Swaraj, Guodong Zhang, Siting Hou et al.·Jul 24, 2026SaveLearn
Approximating committor functions: Objective functions and training data samplingMany molecular dynamics simulations aim at studying transitions between two states (from reactants to products). In this context, the committor function (which gives for a given molecular…Thomas Pigeon, Gabriel Stoltz, Tony Lelièvre·Jul 24, 2026SaveLearn
Learning to Rank for Selected Configuration InteractionThe accurate description of electron correlation is a central challenge in computational chemistry, with selected configuration interaction (SCI) emerging as a powerful tool to approach the full CI…Wan Nie, Songwei Liu, Yingying Yu et al.·Jul 24, 2026SaveLearn
On the existence of distinct equilibrium configurations under orienting external electric fieldsOriented external electric fields (OEEFs) are ubiquitous in chemistry; however, the effects of fields applied in different directions on molecular systems remain underexplored. A major challenge is…Duc Anh Lai, Devin A. Matthews·Jul 24, 2026SaveLearn
Efficient Implementation of Relativistic Coupled Cluster Linear Response Theory in Combination with Perturbation Sensitive Natural Spinors and Cholesky Decomposition Treatment of Two-electron IntegralsWe present an efficient implementation of the low-cost linear-response coupled-cluster singles and doubles (LR-CCSD) method for computing static and frequency-dependent polarizabilities in systems…Sudipta Chakraborty, Muskan Begom, Xubo Wang et al.·Jul 24, 2026SaveLearn
Channel selection at identically vanishing dissipation difference: isolating the frenetic sector of the overdamped path measureTransition-state and Kramers-Langer theory determine reaction channel selection from data at a single point: the saddle. We show this is insufficient in a precise, constructive sense. Using the…Shlomo Segal·Jul 23, 2026SaveLearn
Graph-Theoretic Neural Network Fragmentation with Covariant Direct Molecular Force Learning: Enabling Coupled-Cluster Accuracy AIMD for Fluxional SystemsAccurate ab initio molecular dynamics (AIMD) simulations of complex, fluxional chemical systems are severely limited by the high computational scaling of correlated electronic structure methods. To…Xiao Zhu, Srinivasan S. Iyengar·Jul 23, 2026SaveLearn
Axel Dieter Becke: Not just the "B" in "B3LYP"There is hardly anyone doing electronic structure calculations on molecules who has not used the famous B3LYP functional. Many will even know that the "B" in B3LYP stands for Becke, but how…Mark Earl Casida·Jul 23, 2026SaveLearn
Towards more accurate natural orbital functional approximations: including 4-index cumulant contributionsAccurate modeling of bond breaking remains a central challenge for reduced density matrix functional theory (RDMFT). Although some modern functionals can yield reasonably accurate dissociation…Valerii Chuiko, Paul W. Ayers, Eduard Matito·Jul 23, 2026SaveLearn
Polaritons of inherently interacting moleculesWe investigate the absorption spectra of molecular ensembles strongly coupled to a Fabry-Pérot cavity and establish the microscopic origin of collective polaritonic bands. We show that long-range…Gábor J. Halász, Csaba Fábri, Lorenz S. Cederbaum et al.·Jul 23, 2026SaveLearn
Graph Neural Network Force Fields (GPTFF-mol) for Organic Molecules from Optimization Trajectories (OpenGEM26)Density functional theory (DFT) serves as a reliable tool for atomistic molecular simulations, while machine learning potentials have become powerful complements to balance accuracy and efficiency.…Yifan Huang, Fankai Xie, Jiangnan Zheng et al.·Jul 23, 2026SaveLearn
Determination of fundamental properties of nitrogen from first principles. III. Temperature and frequency dependence of the molecular polarizability and magnetic susceptibilityThis work is the third part of the series of papers that focus on the theoretical determination of the properties of nitrogen that are relevant in metrology. Here we present first-principles…Jakub Lang, Giovanni Garberoglio, Michał Przybytek et al.·Jul 23, 2026SaveLearn
Determination of fundamental properties of nitrogen from first principles. II. Interaction potential and spectroscopic properties of N2This work is the second part of the series devoted to first-principles determination of the fundamental properties of nitrogen. In this part, we calculate the potential energy curve for the…Jakub Lang, Michał Przybytek, Michał Lesiuk·Jul 23, 2026SaveLearn
Determination of fundamental properties of nitrogen from first principles. I. Atomic polarizabilities and long-range dispersion coefficientsThis work is the first in a series of papers in which we perform theoretical calculations of various fundamental properties of nitrogen relevant for gas thermometry experiments. In this part we focus…Michał Przybytek, Jakub Lang, Michał Lesiuk·Jul 23, 2026SaveLearn