Scaling Density Functional Theory with Gaussian SplattingDensity functional theory (DFT) strikes a practical balance between accuracy and computational cost in many problems of computational chemistry and materials science. However, many DFT calculations…Andrés Guzmán-Cordero, Cindy Zhang, Majdi Hassan et al.·Sep 25, 2026SaveLearn
Communication: Becke Weights as a Partitioning Scheme for Phase Space Electronic Structure TheoryWe implement the Becke weight for atom A (wA) as the partitioning scheme needed for phase space electronic structure theory. We show that this ansatz can lead to very efficient electronic…Ben Curlee, Zheng Pei, Xinchun Wu et al.·Sep 25, 2026SaveLearn
Multivariate conformal uncertainty propagation in multitask atomistic simulation: Successes and pitfallsMachine learning has become the standard tool for the design of interatomic potentials which balance efficiency and accuracy, but uncertainty quantification remains an open problem. Multiscale…Katharine Fisher, Michael Herbst, James Kermode et al.·Sep 25, 2026SaveLearn
Multiphysics Simulation Framework for Continuous Ion Transport and Energetics in Atmospheric Pressure InterfacesOptimizing atmospheric pressure interfaces requires balancing efficient ion transport with unwanted collision activation. The complex environment at the inlet region, including rapid pressure drops,…Yihui Yan, Jozef Lengyel, Frederic Rosu et al.·Sep 25, 2026SaveLearn
A General Non-Markovian Electronic Friction and Langevin Dynamics Framework for Nonequilibrium SystemsWe present a general framework for simulating the nonequilibrium vibronic dynamics of molecules interacting with metal surfaces, which utilizes non-Markovian electronic friction and the corresponding…S. L. Rudge, R. J. Preston, D. S. Kosov et al.·Sep 25, 2026SaveLearn
Active-Space Quantum Simulation of N2 Hydrogenation at a Ru Single-Atom Site on Ru(0001)Selective activation of dinitrogen (N2) under mild conditions is difficult: N is one of the strongest bonds in chemistry, and most heterogeneous catalysts capable of breaking it require…Geet Gupta·Sep 25, 2026SaveLearn
Observing Phase Space Evolution During Unimolecular DecayDirect time-resolved observation of large amplitude dynamics during ground state statistical unimolecular decay remains an experimental challenge. Here, an experimental Time-Resolved Coulomb…Abhirami Vijayakumar, Raidel Martin Barrios, Meenu Upadhyay et al.·Sep 25, 2026SaveLearn
Efficient Spin-Orbit Coupling in Algebraic Diagrammatic Construction Theory: A State-Interaction ApproachSpin-orbit coupling and electron correlation play important roles in a broad range of chemical and physical phenomena. In this work, we systematically assess the performance of single-reference…Nicholas Yiching Chiang, Rajat Majumder, Terrence L. Stahl et al.·Sep 25, 2026SaveLearn
Reaction mechanisms of sodium carbonate activation in ultra-high-volume slag-cement blendsUltra-high-volume slag-cement (UHVS) blends can substantially reduce clinker ratio, but slow slag reaction limits strength development; Na2CO3 is a less caustic and lower-carbon activator for…Samira Hossain, Zhanzhao Li, Kai Gong·Sep 24, 2026SaveLearn
Strong-Field-Driven Non-Linear Electron Dynamics in Thiophene OligomersThe interaction between conjugated molecules and intense electric field pulses drives a plethora of intriguing nonlinear phenomena, including optical limiting. While excited-state absorption was…Mustapha Driouech, Caterina Cocchi, Michele Guerrini·Sep 24, 2026SaveLearn
Full-frequency GW from Cayley-transformed self-energy momentsThe dynamical GW self-energy approximation is a key computational tool to provide the fundamental spectrum of electronic systems. We reformulate this approximation, representing the particle and hole…Marcus K. Allen, George H. Booth·Sep 24, 2026SaveLearn
A System-Independent Metadynamics Strategy for Reactive Training Data: Application to Gas-Phase Organic ReactionsGeneral-purpose machine-learning interatomic potentials (MLIPs) for organic reactions need to be accurate on both the minimum energy path (MEP) for static evaluation of basic properties and the…Wanrun Jiang, Jinzhe Zeng, Manyi Yang et al.·Sep 24, 2026SaveLearn
Validating Spectral Quality Measures as Proxies for Task Performance: A Controlled-Perturbation Framework for Raman SpectroscopyRaman preprocessing and enhancement methods are often assessed by comparing their output with a clean reference spectrum using measures such as mean squared error (MSE). Whether these spectral…Xiuyi Qin·Sep 24, 2026SaveLearn
ElectrolyteMD-Bench: How Well Do AI Agents Conduct Molecular Dynamics Studies across Electrolyte Solvation Regimes?AI agents are advancing the automation of molecular dynamics (MD) research, with the potential to accelerate discovery and design of lithium-battery electrolytes. However, whether they can…Shukai Wu, Shuo Niu, Zhaoming Xu et al.·Sep 23, 2026SaveLearn
Pressure and temperature dependence of methane pyrolysis and hydrogen production in a micro flow reactorMethane pyrolysis experiments were performed in a micro flow reactor to investigate the chemical mechanism sensitivities at elevated pressures and temperatures. The micro flow reactor used in this…Mohammad R. Razavi, Ömer L. Gülder·Sep 23, 2026SaveLearn
A kinetic model of electron transfer at the electrode-electrolyte interface: Statistical mechanics and electrochemical aspectsA new simulation approach ( J. Chem. Phys. 163, 164113), based on the seamless combination of the electron transfer at the electrode/electrolyte interface with the charge and mass…Diego Veloza-Diaz, Robinson Cortes-Huerto, Pietro Ballone et al.·Sep 23, 2026SaveLearn
Pauli exclusion as a necessary condition for the existence of the H2 + H atom transfer barrierThe transition state barrier is a foundational concept in chemical kinetics, yet its physical origin is seldom investigated. In this study we analyze the barrier to hydrogen atom transfer in…Shehan H. Fernando, Alistair J. Sterling·Sep 23, 2026SaveLearn
Simulation of a Battery Cell on Quantum Computers: Reactions & TransportSimulations of electrochemical materials and systems accelerate technological progress, but are still limited by computational power. In particular, quantum computing offers prospects for higher…Albert J. Pool, Michael Schelling, Birger Horstmann·Sep 23, 2026SaveLearn
From n to n: Separating multi-particle dynamics by intensity cyclingWe address the interpretation of transient spectroscopy signals proportional to average excitation number in terms of discrete number of excitations. Building on our recent intensity cycling…Pavel Malý, František Trojánek, Petr Malý et al.·Sep 23, 2026SaveLearn
On the Electronic Path-Integral Normal Modes of the Spin-Mapping Representation of Nonadiabatic DynamicsNonadiabatic Matsubara dynamics has been proposed in both the Meyer-Miller-Stock-Thoss (MMST) and spin-mapping representations, whereby the dynamics are truncated in the higher path-integral normal…Lauren E. Cook, James R. Rampton, Timothy J. H. Hele·Sep 23, 2026SaveLearn
Uncertainty prediction in composite quantum chemistry approachesIn this work, we consider the problem of uncertainty estimation of the results obtained through theoretical calculations using a composite quantum chemistry scheme. Each component of the composite…Jakub Lang, Kacper Raczko, Michał Lesiuk·Sep 23, 2026SaveLearn
Correlation-Driven Singlet--Triplet Inversion and Optical Spectra of N-Substituted Phenalenyls: Insights from PPP-FCI and TDDFTSeveral researchers have reported an atypical inversion of the lowest singlet (S1) and triplet (T1) excited states in nitrogen-substituted planar hydrocarbons. Contrary to Hund's rule…Medha Rakshit, Alok Shukla·Sep 22, 2026SaveLearn
A Green-function unification of weak interactions with environmental dressingWeak, non-covalent interactions such as electrostatics, induction, and dispersion are commonly treated as distinct physical mechanisms, often using separate models and approximations. Here, we…Johannes Fiedler·Sep 22, 2026SaveLearn
First-Principles Nonadiabatic Dynamics via the Multi-Orbital Anderson-Newns ModelWe develop a first-principles theory for nonadiabatic surface dynamics, providing a fit-free connection between density functional theory (DFT) calculations and the effective multi-orbital…Liwen Ko, Joonho Lee·Sep 22, 2026SaveLearn
On the importance of multi-configurational and exchange effects in molecular aggregatesWe present an extension of the Frenkel exciton model to incorporate exchange interactions between monomers in molecular aggregates in conjunction with a multi-reference electronic structure…Andy Kaiser, Francesco Aquilante, Patrick Staschick et al.·Sep 22, 2026SaveLearn