Retrieval of missing small-angle scattering data in gas-phase diffraction experimentsWe report an iterative algorithm to retrieve accurate real space information from gas phase ultrafast diffraction measurements with missing data at low momentum transfer. The algorithm operates in a…Yanwei Xiong, Nikhil Kumar Pachisia, Martin Centurion·Dec 4, 2025SaveLearn
Teaching a Transformer to Think Like a Chemist: Predicting Nanocluster StabilityAtomically precise metal nanoclusters bridge the molecular and bulk regimes, but designing bimetallic motifs with targeted stability and reactivity remains challenging. Here we combine density…João Marcos T. Palheta, Octavio Rodrigues Filho, Mohammad Soleymanibrojeni et al.·Dec 4, 2025SaveLearn
VEDA: 3D Molecular Generation via Variance-Exploding Diffusion with AnnealingDiffusion models show promise for 3D molecular generation, but face a fundamental trade-off between sampling efficiency and conformational accuracy. While flow-based models are fast, they often…Peining Zhang, Jinbo Bi, Minghu Song·Dec 4, 2025SaveLearn
Quantum Chemistry Simulation of Dibenzothiophene for Asphalt Aging AnalysisThis paper presents the execution and analysis of a comprehensive quantum chemistry pipeline for gathering actionable insight into asphalt aging mechanisms through the study of dibenzothiophene…Om Tailor·Dec 3, 2025SaveLearn
Real-Time Coupled Electron-Nuclear Dynamics of Chemical Bond Formation: Hydrogen Scattering from a Semiconductor SurfaceA first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational…Jialong Shi, Lingjun Zhu, Florian Nitz et al.·Dec 3, 2025SaveLearn
Zero-Waste Biorefinery: Pyrolysis of Fermentation Residues into Catalytic Biochar for Circular Biohydrogen SystemsThis study presents a closed-loop biorefinery strategy that thermochemically upcycles fermentation residues (FRs) from photo-fermentative biohydrogen production (PFHP) into functional biochar…Muhammad Shahzaib·Dec 3, 2025SaveLearn
Structural and Dynamical Crossovers in Dense ElectrolytesElectrostatic interactions fundamentally govern the structure and transport of electrolytes. In concentrated electrolytes, however, electrostatic and steric correlations, together with ion-solvent…Daehyeok Kim, Taejin Kwon, Jeongmin Kim·Dec 3, 2025SaveLearn
On-the-Fly Cavity-Molecular Dynamics of Vibrational PolaritonsIn this work, we combine the density functional tight-binding (DFTB) approach with a light-matter Hamiltonian beyond the long-wavelength approximation to propagate the dynamics of vibrational…Sachith Wickramasinghe, Amirhosein Amini, Arkajit Mandal·Dec 2, 2025SaveLearn
Enhanced particle diffusion in fluctuating binary environmentsWe investigate single-particle diffusion in a two-state Langevin model where the friction coefficient randomly switches between low-friction (liquid-like) and high-friction (glassy-like) states. The…Fivos Perakis, Takeshi Kawasaki, Shinji Saito·Dec 2, 2025SaveLearn
Efficient Quantum Simulation of Non-Adiabatic Molecular Dynamics with Precise Electronic StructureIn the study of non-adiabatic chemical processes such as photocatalysis and photosynthesis, non-adiabatic molecular dynamics (NAMD) is an indispensable theoretical tool, which requires precise…Tianyi Li, Yumeng Zeng, Qiming Ding et al.·Dec 2, 2025SaveLearn
Brownian dynamics simulations of electric double-layer capacitors with tunable metallicityWe introduce an efficient description of electrodes, characterized by their Thomas-Fermi screening length lTF inside the metal, for Brownian dynamics (BD) simulations of capacitors. Within a…Paul Desmarchelier, Alexandre P. dos Santos, Yan Levin et al.·Dec 1, 2025SaveLearn
Multidimensional tunnelling of molecules aligned by strong electric fieldsStrong electric fields can be used to align molecules. However, a non-polar molecule such as H2 has no preference for its orientation. There are thus two equivalent configurations with equal…J. Amira Geuther, Marit R. Fiechter, Jeremy O. Richardson·Dec 1, 2025SaveLearn
Temperature Dependence of Charge and Exciton Transport in One-Dimensional Systems Subject to Static and Dynamic DisorderThe temperature-dependence of dynamical properties (e.g., the asymptotic diffusion coefficient and the sub-diffusive exponent) are calculated for charges and excitons in one-dimensional systems…William Barford·Dec 1, 2025SaveLearn
Accelerated Machine Learning Force Field for Predicting Thermal Conductivity of Organic LiquidsThe thermal conductivity of organic liquids is a vital parameter influencing various industrial and environmental applications, including energy conversion, electronics cooling, and chemical…Wei Feng, Siyuan Liu, Hongyi Wang et al.·Dec 1, 2025SaveLearn
Accelerating CCSD(T) on Graphical Processing Units (GPUs)Coupled cluster with singles, doubles and perturbative triples (CCSD(T)) often provides ground state correlation energies within "chemical accuracy," but suffers from high computational cost and…O. Jonathan Fajen, Joseph E. Kelly, Edward G. Hohenstein et al.·Nov 30, 2025SaveLearn
Machine Learning Photodynamics Unveils a Controlled H2 Loss Channel in Methaniminium CationThe methaniminium cation, CH2NH2+, plays an important role in Titan's N2--CH4 atmospheric chemistry. As the simplest protonated Schiff base (PSB), it also serves as a model for studying…Daniil N. Chistikov, Pavel M. Radzikovitsky, Dmitry S. Popov et al.·Nov 30, 2025SaveLearn
Digital SurfactantSurfactants play an important role in determining the cleaning performance and stability of detergents. However, the design of new surfactants using traditional methods is often time-consuming,…Sayeedul I. Sheikh, V. Subhasree Navya, Riya Sharma et al.·Nov 29, 2025SaveLearn
Toward Unified Interphase Engineering: The Solid-Electrolyte Interphase in Batteries and SupercapacitorsThe development of next-generation electrochemical energy storage requires devices that combine the high energy density of batteries with the power capability and long cycle life of supercapacitors.…Mehedi Hasan, Ishtiaq Murshed, Khayrul Islam et al.·Nov 28, 2025SaveLearn
AtomDisc: An Atom-level Tokenizer that Boosts Molecular LLMs and Reveals Structure--Property AssociationsAdvances in large language models (LLMs) are accelerating discovery in molecular science. However, adapting molecular information to the serialized, token-based processing of LLMs remains a key…Mingxu Zhang, Dazhong Shen, Ying Sun·Nov 28, 2025SaveLearn
An algorithm for atom-centered lossy compression of the atomic orbital basis in density functional theory calculationsLarge atomic-orbital (AO) basis sets of at least triple and preferably quadruple-zeta (QZ) size are required to adequately converge Kohn-Sham density functional theory (DFT) calculations towards the…Anthony O. Lara, Justin J. Talbot, Zhe Wang et al.·Nov 27, 2025SaveLearn
A Machine Learning Model for the Chemistry of a Solvated ElectronIn molecular simulations, machine-learning force fields can achieve ab initio accuracy at a lower cost but remain limited in the explicit modeling of electrons. In this work, we develop an…Ruiqi Gao, Pinchen Xie, Roberto Car·Nov 27, 2025SaveLearn
How Thermostats Influence Dynamics Across Time Scales: A Systematic Study from Fast Motions to Slow TransitionsReliable dynamical properties from molecular dynamics simulations require careful control of thermostatting artifacts. We systematically assess how NVE, deterministic thermostats, velocity-rescale…Frederick Heinz, Sascha Jähnigen, Joana-Lysiane Schäfer et al.·Nov 27, 2025SaveLearn
Anomalous double-layer restructuring in water-in-salt electrolytes at graphitic interfaces governs capacitanceThe structure and thickness of the electrical double layer (EDL) at carbon electrodes strongly influence electrochemical performance, yet remain poorly understood in super-concentrated aqueous…Hannah O. Wood, Fulu Zhou, Jan Dočkal et al.·Nov 27, 2025SaveLearn
Predicting complete basis set limit quasiparticle energies from triple-ζ calculationsWe present a simple linear model to estimate the basis set incompleteness errors (BSIE) of (vertex-corrected) GW QP energies based on the kinetic energy of the corresponding orbital only. We…Dario Baum, Lucas Visscher, Arno Förster·Nov 27, 2025SaveLearn
A rigorous adiabatic approach to ultracold atom-molecule collisions in a magnetic fieldWe extend the rigorous adiabatic coupled-channel formalism to ultracold nonreactive atom-molecule collisions in the presence of an external magnetic field. The wavefunction of the collision complex…Nathan S. Prins, Timur V. Tscherbul·Nov 27, 2025SaveLearn