The Photochemical Birth of the Hydrated Electron in Liquid WaterThe photophysics and photochemistry associated with irradiating UV light in liquid water is central to numerous physical, chemical and biological processes. One of the key events involved in this…Gonzalo Díaz Mirón, Cesare Malosso, Solana Di Pino et al.·Aug 27, 2025SaveLearn
Rank-reduced equation-of-motion coupled cluster formalism with full inclusion of triple excitationsIn this work we describe the rank-reduced variant of the equation-of-motion coupled cluster theory with complete inclusion of single, double, and triple excitations. The advantage of the proposed…Piotr Michalak, Michał Lesiuk·Aug 27, 2025SaveLearn
Two-dimensional electronic spectra from trajectory-based dynamics: pure-state Ehrenfest, spin-mapping, and mean classical path approachesTwo-dimensional electronic spectroscopy (2DES) provides a detailed picture of electronically nonadiabatic dynamics that can be interpreted with the aid of simulations. Here, we develop and contrast…Annina Z. Lieberherr, Joseph Kelly, Johan E. Runeson et al.·Aug 26, 2025SaveLearn
Dissociative electron attachment to the HNC3 moleculeDissociative electron attachment (DEA) to the HNC3 is modeled theoretically using a first-principles approach. In HNC3+e- collisions, there is a low-energy resonance, which has a repulsive…Elizabeth Aubin, Jean-Christophe Loison, Mehdi Ayouz et al.·Aug 26, 2025SaveLearn
Accelerating Hartree-Fock and Density Functional Theory Calculations using Tensor HypercontractionWith the widespread use of self-consistent field methods, including Hartree-Fock and Density Functional Theory, the implications of accelerating these methods are immense. To this end, we develop a…Andreas Erbs Hillers-Bendtsen, Todd J. Martínez·Aug 26, 2025SaveLearn
MACE4IRmol: An uncertainty-aware foundation model for molecular infrared spectroscopyMachine-learned interatomic potentials (MLIPs) have shown significant promise in predicting infrared spectra with high fidelity. However, the absence of general-purpose MLIPs that simultaneously span…Nitik Bhatia, Ondrej Krejci, Silvana Botti et al.·Aug 26, 2025SaveLearn
A Third-Order Relativistic Algebraic Diagrammatic Construction Method for Double Ionization Potentials: Theory, Implementation, and BenchmarkWe present a relativistic third-order algebraic diagrammatic construction (ADC(3)) approach for calculating double ionization potentials (DIPs). By employing the exact two-component atomic mean-field…Sujan Mandal, Achintya Kumar Dutta·Aug 26, 2025SaveLearn
On the Slipperiness of Surfactants: Charge-Mediated Friction Control at the Molecular ScaleFrom soap-covered dishes to freshly cleaned floors, surfactants can make surfaces slippery; yet, the underlying mechanism remains poorly understood. Here, we identify the molecular origin behind this…Kaili Xie, Julie Jagielka, Liang Peng et al.·Aug 26, 2025SaveLearn
Reweighting scheme for the calculation of grand-canonical expectation values in quantum Monte Carlo simulations with a fermion sign problemAb initio path integral Monte Carlo (PIMC) simulations constitute the gold standard for the estimation of a broad range of equilibrium properties of a host of interacting quantum many-body systems…Paul Hamann, Jan Vorberger, Tobias Dornheim·Aug 26, 2025SaveLearn
MolErr2Fix: Benchmarking LLM Trustworthiness in Chemistry via Modular Error Detection, Localization, Explanation, and RevisionLarge Language Models (LLMs) have shown growing potential in molecular sciences, but they often produce chemically inaccurate descriptions and struggle to recognize or justify potential errors. This…Yuyang Wu, Jinhui Ye, Shuhao Zhang et al.·Aug 26, 2025SaveLearn
Enzyme-free in situ polymerization of conductive polymers catalyzed by porous Au@Ag nanowires for stretchable neural electrodesIn situ polymerization of conductive polymers (CPs) represents a transformative approach in bioelectronics, by enabling the controlled growth of electrically active materials right at the tissue or…Yuyang Li, Changbai Li, Yangpeiqi Yi et al.·Aug 25, 2025SaveLearn
Cavity-Modified Zeeman Effect via Spin-Polariton FormationWe study the electronic spin Zeeman effect for an effective spin-1/2-system subject to both strong coupling to a low-frequency optical cavity and an external static magnetic field. Specifically, we…Eric W. Fischer, Michael Roemelt·Aug 25, 2025SaveLearn
Nodal error behind discrepancies between coupled cluster and diffusion Monte Carlo in hydrogen-bonded systemsThe small magnitude and long-range character of non-covalent interactions pose a significant challenge for computational quantum chemical and electronic-structure methods alike. State-of-the-art…S. Lambie, P. López-Ríos, D. Kats et al.·Aug 25, 2025SaveLearn
Water structuring at stacked graphene interfaces unveiled by machine-learning molecular dynamicsThe wettability of monolayer and multilayer graphene remains a topic of longstanding debate. Here, we combined first-principles molecular dynamics simulations accelerated with the atomic cluster…Dianwei Hou, Yevhen Horbatenko, Stefan Ringe et al.·Aug 25, 2025SaveLearn
A General Molecular-Scale Dynamic Memristor Model Based on Non-equilibrium Charge Transport Kinetics and Its Information Processing Capability in Reservoir ComputingNon-equilibrium molecular-scale dynamics, where fast electron transport couples with slow chemical state evolution, underpins the complex behaviors of molecular memristors, yet a general model…Yueqi Chen, Xuan Ji, Xi Yu·Aug 25, 2025SaveLearn
A universal machine learning model for the electronic density of statesIn the last few years several ``universal'' interatomic potentials have appeared, using machine-learning approaches to predict energy and forces of atomic configurations with arbitrary composition…Wei Bin How, Pol Febrer, Sanggyu Chong et al.·Aug 24, 2025SaveLearn
Selectively enabling linear combination of atomic orbital coefficients to improve linear method optimizations in variational Monte CarloSecond order stochastic optimization methods, such as the linear method, couple the updates of different parameters and, in so doing, allow statistical uncertainty in one parameter to affect the…Trine Kay Quady, Eric Neuscamman·Aug 22, 2025SaveLearn
Chemical and Conformational Control of the Spectroscopic Properties of Multi-Layer and Multi-Defect Carbon DotsCarbon dots (CDs) are renowned for their bright and tunable photoluminescence (PL), stability, and biocompatibility, yet it remains challenging to link their heterogeneous structures to their…Arshad Mehmood, Caitlin V. Hetherington, Zain Zaidi et al.·Aug 22, 2025SaveLearn
Quantifying the Role of Higher-Lying Excited States in Organic Emitters via Multistate Ab Initio Kinetic ModelingHigher lying excited states beyond S1 and T1 are widely recognized in many photophysical systems, including thermally activated delayed fluorescence (TADF). However, their explicit and quantitative…Yue He, Daniel Escudero·Aug 22, 2025SaveLearn
Global properties of the energy landscape: a testing and training arena for machine learned potentialsMachine learning interatomic potentials (MLIPs) have achieved remarkable accuracy on standard benchmarks, yet their ability to reproduce molecular kinetics -- critical for reaction rate calculations…Vlad Cărare, Fabian L. Thiemann, Joe Morrow et al.·Aug 22, 2025SaveLearn
SpinAdaptedSecondQuantization.jl 1.0 -- A Simple and Pedagogical Approach to Symbolic Quantum ChemistryThe development of new electronic structure methods is a very time consuming and error prone process when done by hand. SpinAdaptedSecondQuantization is an open-source Julia package we have developed…Marcus T. Lexander, Tor S. Haugland, Federico Rossi et al.·Aug 22, 2025SaveLearn
Double excitations in moleculesDouble excitations in organic molecules have garnered significant interest as a result of their importance in singlet fission and photophysics. These excitations play a crucial role in understanding…Namana Venkatareddy, Victor Ghosh, H. R. Krishnamurthy et al.·Aug 22, 2025SaveLearn
Vibrational Spectra of Materials and Molecules from Partially-Adiabatic Elevated-Temperature Centroid Molecular DynamicsCentroid molecular dynamics (CMD) incorporates nuclear quantum statistics into the calculation of vibrational spectra. However, when performed in Cartesian coordinates, CMD shows unphysical artifacts…Jorge Castro, George Trenins, Venkat Kapil et al.·Aug 22, 2025SaveLearn
Node-Equivariant Message Passing for Efficient and Accurate Machine Learning Interatomic PotentialsMachine learned interatomic potentials, particularly equivariant message-passing (MP) models, have demonstrated high fidelity in representing first-principles data, revolutionizing computational…Yaolong Zhang, Hua Guo·Aug 22, 2025SaveLearn
Gaussian-Based Periodic Grand Canonical Density Functional Theory with Implicit Solvation for Computational ElectrochemistryWe present a numerical method for grand canonical density functional theory (DFT) tailored to solid-state systems, employing Gaussian-type orbitals as the primary basis. Our approach directly…Anton Z. Ni, Adam Rettig, Joonho Lee·Aug 21, 2025SaveLearn