Gas-generating reactive flows in bicontinuous catalyst support structuresA major challenge in the field of heterogeneous catalysis is selecting an optimal catalyst support structure. Commercially available structures can be easily manufactured at scale, but their…J. M. P. Beunen, J. Harting·Aug 16, 2026SaveLearn
Quantum Boltzmann Equation Self-Consistent-Field for the Entropic Regularization of Mean-Field SingularitiesWe present a Quantum Boltzmann Equation self-consistent-field (QBE-SCF) formulation for molecular electronic structure in which the one-electron reduced density matrix is propagated in an atomic…Romit Chakraborty·Aug 15, 2026SaveLearn
Separation of Flexible Enantiomers Using Shear FlowMechanical separation of enantiomers is an attractive alternative to synthetic methods for producing enantiopure samples. Shear flow that produces solution vorticity has been shown to be a viable…Minh Nhat Pham, Levi Cherek, J. Daniel Gezelter·Aug 14, 2026SaveLearn
Elucidating Trace Gas Interactions with Ice Surfaces using Molecular DynamicsRecent experimental work carried out by Yettapu, Manning, and Cyran on ice / vapor interfaces revealed changes in sum frequency generation (SFG) signals at ~ 3170 cm-1 depending on whether…Benjamin M. Harless, J. Daniel Gezelter·Aug 14, 2026SaveLearn
GPU implementation of mixed quantum-classical Liouville molecular dynamics without momentum jumpWe implemented on GPU a mixed quantum-classical Liouville molecular dynamics simulation based on a momentum-jump-free theory. The trajectory spawning that was previously implemented on CPU for…Koji Ando·Aug 14, 2026SaveLearn
Multidimensional Design of Metal-Nitrogen-Carbon Electrocatalysts for Direct Propylene EpoxidationPropylene oxide is a major industrial chemical whose production currently relies on hazardous chlorine- or peroxide-based oxidants. Direct electrochemical epoxidation using water as the oxygen source…Songbo Ye, Qingyuan Han, Jingwen Chi et al.·Aug 14, 2026SaveLearn
Is the TDDFRT representation of a molecular electronic transition unique?In this article a piece of the reference time-dependent density-functional response theory (TDDFRT) representation of molecular electronic transitions is studied through the one-body reduced…Jérémy Morere, Thibaud Etienne·Aug 14, 2026SaveLearn
Poly(1,4-anthraquinone) as an Organic Cathode Material: Simulation of Observable Bonding Properties to Li, Na, Mg, and CaPoly(1,4-anthraquinone) (P14AQ) has emerged as a promising cathode material, offering high capacity and good cycling stability, yet the atomic-scale mechanisms governing metal-ion binding and…Laura Femmer, Lukas Köbbing, Juliane Heitkämper et al.·Aug 14, 2026SaveLearn
Reaction-Transformation-Aware Flow Matching for Generalizable Transition State GenerationTransition-state (TS) structures define the energetic barriers and mechanistic pathways of elementary chemical reactions, yet their identification remains computationally demanding because…Kaipeng Zeng, Wenxi Zhai, Shengrui Xu et al.·Aug 14, 2026SaveLearn
Linear-response time-dependent density-functional theory with local range separation: Core and valence resonances of the neon atomWe investigate range-separated hybrids (RSHs) and locally range-separated hybrids (LRSHs) for linear-response time-dependent density-functional theory (TDDFT) Sternheimer calculations of the…Jari van Gog, Felipe Zapata, Julien Toulouse·Aug 14, 2026SaveLearn
Different Environments in Quantum Statistical Mechanics: To β or not to (kB T)-1We piece together textbook material to re-derive the parameter β entering reduced density operators from quantum statistical mechanics. By re-deriving β, we show that the content of β depends…Ellen T. Ekstrøm, Jacob Pedersen, Ida-Marie Høyvik·Aug 14, 2026SaveLearn
Comparative measurements of DC electrical breakdown distributions in liquid nitrogen, liquid helium, and liquid argonWe present a comparative study of DC electrical breakdown in liquid nitrogen, liquid helium, and liquid argon using a common cryostat, electrode assembly, voltage-ramp protocol, and analysis…N. S. Phan, S. M. Clayton, R. Gautam et al.·Aug 13, 2026SaveLearn
Collective Excitonic Entanglement in Singlet FissionSinglet fission, the conversion of one singlet exciton into two triplet excitons, has the potential to revolutionize solar energy production by boosting the efficiency of solar cells beyond the…Lillian I. Payne, David A. Mazziotti·Aug 13, 2026SaveLearn
Evaluating Electrostatic Embedding MLIP/MM for Relative Binding Free Energy CalculationsAlchemical relative binding free energy (RBFE) calculations are limited by the fixed-charge approximation of classical force fields. Hybrid machine learning interatomic potential/molecular mechanics…Stephen E. Farr, Gianni De Fabritiis·Aug 13, 2026SaveLearn
Integrated Alchemical and Conformational Enhanced Sampling for Solvation Free Energy CalculationsAccurate solvation free energies from molecular dynamics simulations require efficient sampling of coupled slow variables, including solvent coordinates, solute conformational modes, and the…Gabriela B. Correa, Charlles R. A. Abreu, Nisanth N. Nair et al.·Aug 13, 2026SaveLearn
Why has PET glycolysis remained difficult to industrialize despite decades of optimization?Classical PET glycolysis struggles with industrial scale-up due to a research paradigm defect: uncoupled reaction optimization that ignores system-level engineering entropy. By establishing a…Xiaohui Liu·Aug 12, 2026SaveLearn
Multi-Agent Closed-Loop Reasoning for Organic Structure Elucidation from Multimodal SpectraFollowing the molecular discovery and synthesis revolutions, scalable automated structure elucidation from routine spectroscopic data remains an outstanding challenge. Despite decades of…Bingsen Xue, Zhuojun Jiang, Jianhao Zhang et al.·Aug 12, 2026SaveLearn
Diffusion and Solvation Dynamics of Ions in Water: Beyond the Brownian ApproximationThe coupled dynamics of ions and water molecules in their first hydration shell impact a variety of processes including ion diffusion, selective ion transport in water-filled nanopores, and the…Ian C. Bourg, Minh Thê Hoang Ngoc, Thomas R. Underwood et al.·Aug 12, 2026SaveLearn
Simulating Ionic Liquid Fragmentation in Electrospray Thrusters with Foundation ModelsPredicting the products of ionic-liquid impacts on extractor surfaces is important for electrospray-thruster lifetime analysis, yet available atomistic methods require a compromise between chemical…Ziyu Huang·Aug 12, 2026SaveLearn
Relativistic Dirac-Coulomb-Breit Four-Component Multireference Perturbation Theory within the Small Tensor Product Distributed Active Space FrameworkWe present a four-component multireference second-order perturbation theory (4C-MRPT2) within the small tensor product distributed active space (STP-DAS) framework. The formulation is compatible with…Rajat Majumder, Shiv Upadhyay, Ryan A. Beck et al.·Aug 12, 2026SaveLearn
A Perspective on Phase Space Electronic Structure Theory : From Its Surface Hopping Origins Through To Its Future PromiseWe trace the history of phase space electronic structure theory (PSEST), high- lighting how this powerful approach emerged from fundamental questions in semi- classical surface hopping dynamics and…Joseph E. Subotnik, Ethan Alguire, Nicole Bellonzi et al.·Aug 11, 2026SaveLearn
Second-Derivative-Corrected FANPT for Robust Continuation of Nonlinear Wavefunction EquationsWe present a second-derivative-corrected extension of the Flexible Ansatz for N-body Perturbation Theory (FANPT) for solving nonlinear Flexible Ansatz for N-body Configuration Interaction (FANCI)…Rugwed Lokhande, Krisztina Zsigmond, Paul W. Ayers et al.·Aug 11, 2026SaveLearn
Spin Rotatory Strength as the Equilibrium Observable for Chiral-Induced Spin SelectivityWe identify the spin rotatory strength---a chirality-odd, finite-frequency spin--dipole cross response---as the equilibrium observable for chiral-induced spin selectivity. Time-reversal symmetry…Rubén Dar\io Guerrero·Aug 11, 2026SaveLearn
Compression of virtual spaces in transcorrelated methods via singular value decomposition: application to the G2 setWe introduce a new singular-value-decomposition-based scheme for constructing small virtual spaces out of large basis sets for transcorrelated (TC) calculations, termed SVD-TC. This work builds on…Yifan Cheng, Kristoffer Simula, Johannes Hauskrecht et al.·Aug 11, 2026SaveLearn
Benchmark measurements of absolute frequencies and collisional line-shape parameters in the CO-Ar system using comb-based FTSWe report absolute frequency measurements of the CO fundamental band, together with high-precision Ar-induced collisional line-shape parameters using comb-based Fourier-transform spectroscopy.…Akiko Nishiyama, Grzegorz Kowzan, Dominik Charczun et al.·Aug 11, 2026SaveLearn