Toward Predictive Hydride Bond Energetics with Neural-Network WavefunctionsAccurate prediction of transition-metal hydride (TM-H) bond dissociation energies (BDEs) remains challenging because of strong electron correlation, relativistic effects, and nuclear quantum…Aqsa Shaikh, Lubos Mitas, P. Ganesh et al.·Sep 14, 2026SaveLearn
Exchange-Correlation Potentials and Energies from Inverse Generalized Kohn-Sham CalculationsThe Kohn-Sham (KS) formulation of density functional theory (DFT) is a map from the many-electron problem to an effective single-electron problem that is governed by a local multiplicative potential.…Vishal Subramanian, Bikash Kanungo, Vaibhav Khanna et al.·Sep 14, 2026SaveLearn
Competing Ring-Opening and Hofmann Elimination Pathways in Aqueous TEMPO Catholytes: A First-Principles StudyAqueous redox-flow batteries based on TEMPO derivatives are promising for large-scale energy storage, but their practical use is limited by the chemical instability of the oxidized N -oxoammonium…Line Mouaffac, Maiwenn Souetre, Guillaume Jeanmairet et al.·Sep 14, 2026SaveLearn
Compile-once operation graphs for reusable continuous unitary transformationsContinuous unitary transformations repeatedly evaluate the same operator algebra as the coefficients of a Hamiltonian and its observables evolve. We compile these algebraic relationships once into a…Bo Peng, Niranjan Govind·Sep 13, 2026SaveLearn
From Transition-State Geometry to Gap Times: What Lagrangian Betweenness Measures in Chemical Reaction DynamicsA chemical transition state is a phase-space bottleneck: trajectories approach along stable directions and leave along unstable directions. Lagrangian betweenness (LB), introduced in finite-time…Stephen Wiggins·Sep 13, 2026SaveLearn
Accelerating ab initio spin-phonon relaxation simulation of single-ion magnets by quantum embedding and spatial truncationSingle-ion magnets (SIMs) show promise for high-density storage and quantum computing, but predicting spin-phonon coupling (SPC) and magnetic relaxation remains challenging due to the need for…Yifan Deng, Zhe-Bin Guan, Zilong Zou et al.·Sep 13, 2026SaveLearn
Automated AFGL quantum number assignment for CO2 isotopologues using a graph neural networkAccurate quantum number assignment for calculated molecular energy levels is a critical bottleneck in generating line broadening parameters for comprehensive line lists for radiative transfer…Marco G. Barnfield, Sergei N. Yurchenko, Jonathan Tennyson·Sep 12, 2026SaveLearn
Can Autonomous LLM Agents Execute Multireference Quantum Chemistry Calculations?Multireference electronic-structure calculations remain difficult to automate because critical workflow decisions, including active-space selection, state averaging, convergence recovery, and state…Victor Chang Lee, James M. Rondinelli·Sep 11, 2026SaveLearn
An Exact Formulation of Phase-Space Electronic Structure Theory in One Dimension by Exploiting the Zero Curvature ConditionWe show that, for the unique case of a system of electrons and nuclei in one dimension, the operator in phase space electronic structure theory has a zero non-Abelian curl. Using this fact,…Zain Zaidi, Yotam M. Y. Feldman, Linqing Peng et al.·Sep 11, 2026SaveLearn
Accelerating Periodic Coupled Cluster and Algebraic Diagrammatic Construction Theories With Frozen Natural OrbitalsWe present a unified frozen natural orbital (FNO) framework for periodic Gaussian-orbital post-Hartree-Fock calculations with explicit k-point sampling. The approach includes conventional…Ning-Yuan Chen, James D. Serna, Alexander Yu. Sokolov·Sep 11, 2026SaveLearn
First application of the transcorrelated method to noncovalent interactions: The A24 datasetWe present the first application of transcorrelated (TC) coupled-cluster (CC) theory to noncovalent interactions within the xTC approximation. The method is assessed for the A24 dataset of…Johannes Hauskrecht, Stephanie Lambie, Evelin Martine Corvid Christlmaier et al.·Sep 11, 2026SaveLearn
Direct Asymmetric Photochemistry with Synthetic Chiral LightCircularly polarized light has long been used to distinguish the two mirror images of chiral molecules. Recently, a conceptual breakthrough has predicted that a new form of optical fields - synthetic…Jason B. Greenwood, Letizia Fede, Daniel García González et al.·Sep 11, 2026SaveLearn
Topologically protected chiral sensing using Synthetic Chiral LightChirality underlies molecular function in living matter, yet its optical detection remains challenging because conventional chiroptical spectroscopies rely on weak corrections to the dominant…Gefei Li, Justas Terentjevas, Yong Zhang et al.·Sep 11, 2026SaveLearn
Fast and Accurate Excitation Energies from Density Matrix Renormalization Group Calculations Improved by Machine LearningAn estimation of optoelectronic properties is a crucial necessity and an ongoing challenge in modern functional material science. This involves accurate accessing of ground and excited states in…Pavlo Golub, Libor Veis·Sep 11, 2026SaveLearn
Molecular representation shapes the balance between target fidelity and exploration in flow based polymer generationDesigning polymers with targeted properties requires navigating vast chemical spaces from limited labeled data. Here we introduce PolyLatentFlow, a framework based on continuous-time flow matching in…Tianren Zhang·Sep 10, 2026SaveLearn
Breaking Water at Graphene DefectsWater dissociation at solid surfaces underpins processes ranging from corrosion and catalysis to electrochemistry and photovoltaics. Defects often serve as reactive sites for dissociation, yet how…Samuel G. H. Brookes, IniOluwa C. Popoola, Fabian Berger et al.·Sep 10, 2026SaveLearn
Utilizing a Perturbative Inverse of the Hamiltonian to Improve Lanczos DiagonalizationThe use of the shifted inverse Hamiltonian in the Lanczos algorithm is examined. We present a perturbative inverse and demonstrate that the Krylov subspace formed from it is better suited to…Jeffrey Keyes, Carlos Jimenez-Hoyos·Sep 9, 2026SaveLearn
Strictly Localized Molecular Orbitals: Non-Orthogonal Local Orbitals Built with Chemical IntuitionWe propose the use of an a priori localization method based on separating the molecule into fragments to generate a wavefunction suitable for post Hartree-Fock methods. A quasi-Newton approach…Jeffrey Keyes, Carlos Jimenez-Hoyos·Sep 9, 2026SaveLearn
Selected Coupled Cluster Guided by Selected Configuration InteractionCoupled Cluster (CC) theory is one of the most popular correlated wavefunction methods, yet the steep computational cost scaling of CC truncated at higher rank limits its application. Modern Selected…Minsik Cho, Troy Van Voorhis·Sep 9, 2026SaveLearn
Direct separation of intra- and inter-molecular contributions in pulse dipolar EPR experimentsWe present a direct method of separating intra- (form factor) and inter-molecular (background) contri- butions in pulse EPR dipolar spectroscopy (PDS) experiments. The form factor/background…Olga Vojtiskova, Laura Galazzo, Maxim Yulikov·Sep 9, 2026SaveLearn
Efficient Deterministic-Stochastic Representation of the Coulomb Operator in Real SpaceWe present an efficient mixed deterministic-stochastic approach for constructing the Coulomb operator in real space that preserves accuracy across the full spectral range. The dominant long-range…Nafiz Faiaz, Tucker Allen, Dimitri Bazile et al.·Sep 9, 2026SaveLearn
Resolving the ground state intersection problem in coupled cluster theoryA physically correct description of ground state conical intersections is essential for simulating non-adiabatic dynamics of radiationless decay to the electronic ground state. Coupled cluster theory…Leo Stoll, Federico Rossi, Henrik Koch·Sep 9, 2026SaveLearn
Modeling electrolytes in nanopores by Monte Carlo simulations and the Bazant--Storey--Kornyshev modelWe study electrolyte-filled cylindrical nanopores through Monte Carlo (MC) simulations and the Bazant--Storey--Kornyshev model, for different ionic valencies, sizes, and bulk concentrations, pore…Nader Nekoubin, David Fertig, Dezső Boda et al.·Sep 9, 2026SaveLearn
Analytic Gradients and Nonadiabatic Couplings for Device-Resident DMRG-QD-NEVPT2 Through Conical Intersections on a Consumer GPUNonadiabatic dynamics through a conical intersection requires both static and dynamic correlation and, at every geometry, an excited-state gradient and interstate nonadiabatic coupling (NACME).…Rubén Darío Guerrero·Sep 9, 2026SaveLearn
More is not always better: Dissociative photoionization limits the EUV absorbing photoacid generator pentafluorophenyl triflate in photolithographyPentafluorophenyl triflate has been explored as a highly absorbing neutral photoacid generator (PAG) candidate for next generation chemically amplified resists used in extreme ultraviolet (EUV)…Fabian Holzmeier, Michiel J. van Setten, Ragnar Björnsson et al.·Sep 9, 2026SaveLearn