Solid-State NMR Dipolar Recoupling in Presence of Large Chemical Shielding Anisotropies by Quaternion-Based Effective Hamiltonian Optimal ControlDipolar recoupling is a key element in magic-angle-spinning (MAS) solid-state NMR spectroscopy with reintroduced dipole-dipole coupling interactions providing information about internuclear distances…Enikő Baligács, Nino Wili, José P. Carvalho et al.·Jul 15, 2026SaveLearn
jQMC: A JAX-based ab initio quantum Monte Carlo package designed for GPU-accelerated computingWe present jQMC, a Python-based computational package for ab initio Quantum Monte Carlo (QMC) simulations, designed for modern GPU-accelerated computing environments. jQMC implements two…Kousuke Nakano, Michele Casula·Jul 15, 2026SaveLearn
Accurate Solvation Properties in supercritical CO2 with Molecular Density Functional TheorySupercritical CO2 is a highly efficient solvent for the development of more environmentally benign chemical processes. It is crucial to predict its solvation properties -- the solvation free…Mohamed Houssein Mohamed, Odette Tannous, Camille Muller et al.·Jul 15, 2026SaveLearn
How Well Can Frontier Large Language Models Generate Structures? High Quality Prediction of Molecular Geometries with Help from Fine-TuningThe power of Large Language Models (LLMs) has led us to investigate how they might be fine-tuned for learning the "language of molecular geometry". The fine-tuning of the LLMs using Cartesian…Joseph M. Cavanagh, Jonathan B. Arnold, Giovanni Battista Alteri et al.·Jul 15, 2026SaveLearn
Nonlinear order separation in two-dimensional electronic spectroscopy quantifies properties of higher-excited statesTwo-dimensional (2D) spectroscopy combines high temporal and spectral resolution, allowing the observation of ultrafast energy transfer and the separation of homogeneous and inhomogeneous broadening.…Katja Mayershofer, Peter A. Rose, Julian Lüttig et al.·Jul 15, 2026SaveLearn
Deep learning of committor and explainable artificial intelligence analysis for identifying reaction coordinatesIn complex molecular systems, the reaction coordinate (RC) that characterizes transition pathways is essential to understand underlying molecular mechanisms. This review surveys a framework for…Toshifumi Mori, Kei-ichi Okazaki, Kang Kim et al.·Jul 15, 2026SaveLearn
AEGISS -- Atomic orbital and Entropy-based Guided Inference for Space Selection -- A novel semi-automated active space selection workflow for quantum chemistry and quantum computing applicationsThe selection of a balanced active space is a critical step in multi-reference quantum chemistry calculations, particularly for systems with strong electron correlation. Likewise, active space…Fabio Tarocco, Pi A. B. Haase, Fabijan Pavošević et al.·Jul 15, 2026SaveLearn
Aromatic Molecule Solvation in Liquid Water with Coupled Cluster Accuracy: The Balance of Pi-Interactions and HydrophobicityAromatic organic solutes in water exhibit a delicate balance between hydrophobic solvation and directional O-H·s π hydrogen bonds, yet widely used force fields and state-of-the-art density…Nore Stolte, Harald Forbert, Yury Lysogorskiy et al.·Jul 14, 2026SaveLearn
Measurement and assignment of J ≥ 10 rotational energy levels in the 9510 to 9810 cm-1 and 6590 to 6900 cm-1 ranges of methane using optical frequency comb double-resonance spectroscopyAccurate models of high temperature methane spectra are needed in astrophysics. Previous measurements of methane hot-band transitions in the P6 ← P2 polyad range have been…Yuan Cao, Adrian Hjältén, Vinicius Silva de Oliveira et al.·Jul 14, 2026SaveLearn
Strong-Field Coulomb Explosion of Ethane, Propane, and Butane in Circularly Polarized Laser FieldsWe investigate the Coulomb explosion of ethane (C2H6), propane (C3H8), and n-butane (C4H10) driven by intense circularly polarized laser pulses using real-time…Yuxuan Hu, Roy Lau, Cody Covington et al.·Jul 14, 2026SaveLearn
Core-excited and shape-type resonances in the micro-solvated Uracil: A CASSCF studyElectronic resonances play an important role in electron attachment-induced processes in biomolecules, and their properties can be significantly influenced by the local molecular environment. Here,…Sneha Arora, Achintya Kumar Dutta·Jul 14, 2026SaveLearn
Ai2-Kit: Streamlining AI-Accelerated Ab Initio Workflows for Complex Chemical SystemsMolecular simulations of complex chemical systems, such as catalysis, electrochemistry, and energy storage, often need to capture the interplay of effects such as electronic structure,…Sheng Bi, Wei-Hong Xu, Yong-Bin Zhuang et al.·Jul 14, 2026SaveLearn
Richardson-Gaudin states of non-zero seniority III: The Perfect-Pairing limitStrongly correlated electrons can be treated with a configuration interaction of Slater determinants grouped by number of unpaired electrons with exponential cost. The first two papers in this series…Paul A. Johnson·Jul 14, 2026SaveLearn
Angular GaussletsGausslets are one of the few basis constructions for electronic structure that combine locality, orthonormality, variable resolution, and an accurate diagonal approximation for the electron-electron…Steven R. White·Jul 14, 2026SaveLearn
Macroscopic Spin-Orbit Interaction through Strong-Field Pumping of Inhomogeneously Aligned Molecular EnsembleWe study the strong-field interaction of a helical bi-chromatic pump with an anisotropic and inhomogeneous molecular system in the form of planar distribution of radially aligned molecular ensemble.…Uriel Zanzuri, Sharly Fleischer, Tamar Seideman et al.·Jul 14, 2026SaveLearn
Unconventional Spin Valve Based on Normal Metal/Chiral Molecule/Altermagnet JunctionsChiral molecules have attracted broad interdisciplinary interest for their ability to produce highly spin-polarized current. This phenomenon, known as the chiral-induced spin selectivity effect,…Tian-Yi Zhang, Peng-Yi Liu, Yu-Fei Sun et al.·Jul 13, 2026SaveLearn
Robust nuclear hyperpolarization of small molecules through intermolecular transfer of parahydrogen-derived polarizationThe recent advent of hyperpolarization techniques, which can enhance NMR signals by several orders of magnitude relative to thermally polarized samples, has enabled applications traditionally out of…Bogdan A. Rodin, Anna Parker, Laurynas Dagys et al.·Jul 13, 2026SaveLearn
Correlation-consistent Gaussian basis sets for copper solids from material-constrained atomic optimizationCorrelation-consistent Gaussian basis sets are central to systematic molecular quantum chemistry, but their direct use in periodic solids is often limited by severe linear dependence from diffuse…Jincheng Yu, Xiaoyu Zhang, Min-Ye Zhang et al.·Jul 13, 2026SaveLearn
Efficient, direct calculation of reaction rate coefficients based on a partially rearranged rovibrational Hamiltonian. A full-dimensional case study of the H2 + D → HD + H reactionIt is shown that an efficient, direct, and fully quantum mechanical calculation of thermal reaction rate coefficients requires a new, partially rearranged form of the numerically-constructed exact…Gábor A. Ecseri, Attila G. Császár, Csaba Fábri·Jul 13, 2026SaveLearn
An efficient method based on the evolutionary center algorithm for optimizing chemical-diffusive models for flame acceleration and DDTThis paper presents an efficient method based on Evolutionary Center Algorithm (ECA) for accurately and efficiently determining the optimal reaction and diffusion parameters for Chemical-Diffusive…Huahua Xiao, Xu Zhang, Mingbin Zhao et al.·Jul 13, 2026SaveLearn
Eliminating Delocalization Error through Localized Orbital Scaling Correction with Orbital Relaxation from Linear ResponseDespite the great success that Kohn-Sham density functional theory (KS-DFT) has achieved, the delocalization error remains a major challenge for commonly used density functional approximations…Yichen Fan, Jincheng Yu, Jiayi Du et al.·Jul 13, 2026SaveLearn
NMIRacle: Multi-modal Generative Molecular Elucidation from IR and NMR SpectraMolecular structure elucidation from spectroscopic data is a long-standing challenge in Chemistry, traditionally requiring expert interpretation. We introduce NMIRacle, a two-stage generative…Federico Ottomano, Yingzhen Li, Alex M. Ganose·Jul 13, 2026SaveLearn
Transferable Implicit Solvent Machine Learning Potential for Drugs and Proteins Approaching Ab Initio AccuracyMachine learning interatomic potentials (MLPs) have revolutionized atomistic modeling, offering the potential to replace traditional methods like Density Functional Theory (DFT). However, inference…Jan Eckwert, Julija Zavadlav·Jul 12, 2026SaveLearn
Autonomous Transition State Search with Soft Actor-Critic Reinforcement LearningTransition state (TS) search is a crucial step in understanding chemical reactivity and mechanisms, yet conventional algorithms remain computationally intensive and heavily reliant on initial…Utham Suresh, Konstantinos D. Vogiatzis·Jul 12, 2026SaveLearn
A Three-Degree-of-Freedom Chesnavich Model for Roaming: Derivation, Phase-Space Geometry, NHIM-Anchored Dividing Surfaces, and Roaming TransportRoaming reactions, in which a dissociating fragment moves through a flat region of the potential surface rather than down the minimum-energy path, lie outside the assumptions of conventional…Stephen Wiggins·Jul 12, 2026SaveLearn