Marcus Theory and The Condon Approximation Revisited II: The Horror of Triplet Energy TransferWe investigate the applicability of the Condon approximation (i.e. the notion that the diabatic coupling is invariant to geometry) in the context of both electron transfer (ET) and triplet energy…Jennifer R. DeRosa, Tian Qiu, D. Vale Cofer-Shabica et al.·Oct 13, 2025SaveLearn
Scalable Quantum Monte Carlo Method for Polariton Chemistry via Mixed Block Sparsity and Tensor Hypercontraction MethodWe present a reduced-scaling auxiliary-field quantum Monte Carlo (AFQMC) framework designed for large molecular systems and ensembles, with or without coupling to optical cavities. Our approach…Yu Zhang·Oct 13, 2025SaveLearn
Data-Augmented Machine Learning for Predicting Biomass-Derived Hard Carbon Anode Performance in Sodium-Ion BatteriesBiomass-derived hard carbon has become the most promising anode material for sodium-ion batteries (SIBs) due to its high capacity and excellent cycling stability. However, the effects of synthesis…Gang Chen, Zihan Yang, Peng Sun et al.·Oct 13, 2025SaveLearn
Enhanced Sampling for Efficient Learning of Coarse-Grained Machine Learning PotentialsCoarse-graining (CG) enables molecular dynamics (MD) simulations of larger systems and longer timescales that are otherwise infeasible with atomistic models. Machine learning potentials (MLPs), with…Weilong Chen, Franz Görlich, Paul Fuchs et al.·Oct 13, 2025SaveLearn
Photoelectron Spectroscopy and Circular Dichroism of an Open-Shell Organometallic Camphor ComplexWe present an investigation of one-photon valence-shell photoelectron spectroscopy and photoelectron circular dichroism (PECD) for the chiral molecule (1R,4R)-3-(heptafluorobutyryl)-(+)-camphor (HFC)…Viktoria Brandt, Michele Pugini, Nikolas Kaltsoyannis et al.·Oct 12, 2025SaveLearn
Harvesting chemical power from cyclic environmentsLife relies on a sophisticated metabolic molecular machinery that turns over high-energy molecules to evolve complex macromolecules and assemblies. At the molecular origin of life, such machinery was…Pranay Jaiswal, Ivar S. Haugerud, Hidde D. Vuijk et al.·Oct 11, 2025SaveLearn
Real-time dynamics with bead-Fourier path integrals. II. Bead-Fourier RPMDFeynman path integrals (PIs) have found many uses in approximate quantum dynamics methods that are able to efficiently calculate real-time quantum correlation functions. The PIs typically take the…Nathan London, Mohammad R. Momeni·Oct 11, 2025SaveLearn
QCell: Comprehensive Quantum-Mechanical Dataset Spanning Diverse Biomolecular FragmentsRecent advances in machine learning force fields (MLFFs) are revolutionizing molecular simulations by bridging the gap between quantum-mechanical (QM) accuracy and the computational efficiency of…Adil Kabylda, Sergio Suárez-Dou, Nils Davoine et al.·Oct 11, 2025SaveLearn
Detailed Kinetic Model for Combustion of NH3/H2 BlendsAmmonia is a promising zero-carbon fuel for industrial and transport applications, but its combustion is hindered by flame instabilities, incomplete oxidation, and the formation of nitrogen oxides.…Yu-Chi Kao, Anna C. Doner, Timo T. Pekkanen et al.·Oct 10, 2025SaveLearn
Evaluating Multiconfigurational Trials for Accurate Phaseless Auxiliary-Field Quantum Monte Carlo on 3d Transition Metal ComplexesIn this study, we evaluate multi-configurational trial wave function protocols for phaseless auxiliary field quantum Monte Carlo (ph-AFQMC) on transition metal containing systems. First, we benchmark…Hung T. Vuong, Ankit Mahajan, John L. Weber et al.·Oct 10, 2025SaveLearn
Is Platinum a Proton Blocking Catalyst?Platinum, to date, is the most widely applied electrocatalyst for hydrogen evolution reaction (HER) in acidic media. It is assumed to be a proton-blocking catalyst with only surface-limited…Aparna Saksena, Yujun Zhao, J. Manoj Prabhakar et al.·Oct 10, 2025SaveLearn
Understanding How Synthetic Impurities Affect Glyphosate Solubility and Crystal Growth Using Free Energy Calculations and Molecular Dynamics SimulationsGlyphosate, the most widely used herbicide worldwide, crystallizes through complex intermolecular interactions that are strongly influenced by synthesis-derived impurities. Understanding this process…Alejandro Castro, Ignacio Sanchez-Burgos, Nuria H. Espejo et al.·Oct 10, 2025SaveLearn
Control of chemical reactions in radiofrequency ion trapsOver the past years, radiofrequency ion traps have become an attractive platform for studying chemical reactions as they enable a high degree of control over ion-molecule dynamics. In this review, we…Prerna Paliwal, Jutta Toscano, Stefan Willitsch·Oct 10, 2025SaveLearn
Revealing Light-Driven Dynamics at Nanostructured Solid-Liquid Interfaces with In-Situ SHGLight and heat drive interfacial chemistry at solid-liquid interfaces, underpinning processes central to sustainable energy conversion, including photoelectrochemical and hydrovoltaic systems. Yet,…Tarique Anwar, Diana DallAglio, Milad Sabzehparvar et al.·Oct 9, 2025SaveLearn
The Effect of Chlorine Substitution on Rotational Speed and Light Absorption of Second Generation Molecular MotorsThe effect of substituting a hydrogen atom by a chlorine atom or a methyl group by a trichloromethyl (CCl3) group at the stereogenic center of light-driven second generation molecular motors is…Ivan Tambovtsev, Óskar Kristinsson, Hannes Jónsson·Oct 9, 2025SaveLearn
Graphene nanowindows as a basis for creating mechanically robust nanohydroxyapatite bone lamellar scaffoldsThe role of graphene nanowindows in the nanohydroxyapatite bone scaffold preparation is important for the preparation of mechanically robust scaffolds and implementation in bone recovery. Here, we…Radovan Kukobat, Ranko Škrbić, Sanja Jovičić et al.·Oct 9, 2025SaveLearn
Transferable Generative Models Bridge Femtosecond to Nanosecond Time-Step Molecular DynamicsUnderstanding molecular structure, dynamics, and reactivity requires bridging processes that occur across widely separated time scales. Conventional molecular dynamics simulations provide atomistic…Juan Viguera Diez, Mathias Schreiner, Simon Olsson·Oct 8, 2025SaveLearn
Factorized electron-nuclear dynamics with effective complex potential: on-the-fly implementation for H2+ in a laser fieldConventional theoretical and computational approaches to fully coupled quantum molecular dynamics, i.e. when both the electrons and nuclei are treated as quantum-mechanical particles, are impractical…Julian Stetzler, Sophya Garashchuk, Vitaly A. Rassolov·Oct 8, 2025SaveLearn
Analysis of divergent dynamics of exactly factorized electron-nuclear wavefunctionsThe Exact Factorization (XF) of molecular wavefunctions can be viewed as an 'electronic wavepacket' framework for quantum dynamics. It is an appealing alternative to the conventional non-adiabatic…Julian Stetzler, Sophya Garashchuk, Vitaly A. Rassolov·Oct 8, 2025SaveLearn
Effective Core Potentials for calculations of continuum spectra of molecules using the molecular R-matrix methodImplementation of Effective Core Potentials (ECPs) into the molecular scattering suite UKRmol+ is presented together with a set of calculations for a range of targets relevant for plasma modeling.…Zdenek Masin, Jakub Benda, Martin Crhan et al.·Oct 8, 2025SaveLearn
Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models using Multiple Time-Step and DistillationWe present a distilled multi-time-step (DMTS) strategy to accelerate molecular dynamics simulations using foundation neural network models. DMTS uses a dual-level neural network where the target…Côme Cattin, Thomas Plé, Olivier Adjoua et al.·Oct 8, 2025SaveLearn
Systematic improvement of trial states in phaseless auxiliary-field quantum Monte CarloWe extend the use of coupled cluster (CC) trial states in the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method beyond single and double excitations to include both triple and quadruple…Eirik F. Kjønstad, Yann Damour, Sandeep Sharma et al.·Oct 7, 2025SaveLearn
A unified framework for semiclassical reaction rate theoryA general semiclassical theory for the calculation of reaction rate constants is developed. The theory can be understood as a formal framework that encompasses existing semiclassical methods:…Joseph E. Lawrence·Oct 7, 2025SaveLearn
Adaptive Pruning for Increased Robustness and Reduced Computational Overhead in Gaussian Process Accelerated Saddle Point SearchesGaussian process (GP) regression provides a strategy for accelerating saddle point searches on high-dimensional energy surfaces by reducing the number of times the energy and its derivatives with…Rohit Goswami, Hannes Jónsson·Oct 7, 2025SaveLearn
Large circular dichroism in the total photoemission yield of free chiral nanoparticles created by a pure electric dipole effectSpectroscopic techniques that are sensitive to molecular chirality are important analytical tools to quantitatively determine enantiomeric excess and purity of chiral molecular samples. Many…Sebastian Hartweg, Dusan k. Bozanic, Gustavo A. Garcia-Macias et al.·Oct 7, 2025SaveLearn