Physics-Informed Gaussian Process Inference of Liquid Structure from Scattering DataWe present a nonparametric Bayesian framework to infer radial distribution functions from experimental scattering measurements with uncertainty quantification using non-stationary Gaussian processes.…Harry W. Sullivan, Brennon L. Shanks, Matej Cervenka et al.·Jul 10, 2025SaveLearn
Machine Learning-Assisted Surrogate Modeling with Multi-Objective Optimization and Decision-Making of a Steam Methane Reforming ReactorThis study presents an integrated modeling and optimization framework for a steam methane reforming (SMR) reactor, combining a mathematical model, artificial neural network (ANN)-based hybrid…Seyed Reza Nabavi, Zonglin Guo, Zhiyuan Wang·Jul 10, 2025SaveLearn
NNQS-AFQMC: Neural network quantum states enhanced fermionic quantum Monte CarloWe introduce an efficient approach to implement neural network quantum states (NNQS) as trial wavefunctions in auxiliary-field quantum Monte Carlo (AFQMC). NNQS are a recently developed class of…Zhi-Yu Xiao, Bowen Kan, Huan Ma et al.·Jul 10, 2025SaveLearn
Linear-Response Quantum-Electrodynamical Density Functional Theory Based on Two-Component X2C HamiltoniansLinear-response quantum electrodynamical density functional theory (QEDFT) enables the description of molecular spectra under strong coupling to quantized photonic modes, such as those in optical…Lukas Konecny, Valeriia P. Kosheleva, Michael Ruggenthaler et al.·Jul 9, 2025SaveLearn
Optimisation of Electrolyser Operation: Integrating External HeatIntegrating external heat into electrolysers can reduce the electrical power demand for carbon-neutral hydrogen production. Efficient operation requires detailed models that incorporate heat…Matthias Derez, Alexander Hoogsteyn, Erik Delarue·Jul 9, 2025SaveLearn
DiffNMR: Diffusion Models for Nuclear Magnetic Resonance Spectra ElucidationNuclear Magnetic Resonance (NMR) spectroscopy is a central characterization method for molecular structure elucidation, yet interpreting NMR spectra to deduce molecular structures remains challenging…Qingsong Yang, Binglan Wu, Xuwei Liu et al.·Jul 9, 2025SaveLearn
Alcohol additives to enhance ammonia-methane combustion efficiency and reduce emissions: A reactive force field analysisExploring the impact of alcohol additives on combustion and pyrolysis of ammonia/methane is of great importance in the pursuit of sustainable energy technologies. This work employs Reactive Force…Amirali Shateri, Zhiyin Yang, Jianfei Xie et al.·Jul 8, 2025SaveLearn
A kinetic model to simulate charge flow through an electrochemical half cellA kinetic model of the electron transfer at the electrode / electrolyte solution interface is developed, implemented in a Monte Carlo framework, and applied to simulate this process in idealised…Diego Veloza-Diaz, Friederike Schmid, Robinson Cortes-Huerto et al.·Jul 8, 2025SaveLearn
Exploring the Growth Dynamics of Size-selected Carbon Atomic Wires with in situ UV Resonance Raman SpectroscopyShort carbon atomic wires, the prototypes of the lacking carbon allotrope carbyne, represent the fundamental one-dimensional system and the first stage in carbon nanostructure growth, which still…Pietro Marabotti, Sonia Peggiani, Simone Melesi et al.·Jul 8, 2025SaveLearn
Halogen-Terminated Carbon Atomic Wires by Laser Ablation in Halogenated Organic Solvents: Synthesis and CharacterizationWe report the synthesis of halogenated carbon atomic wires (halopolyynes) via pulsed laser ablation in liquid and their comprehensive Raman characterization. Using dichloromethane and…Pietro Marabotti, Simone Melesi, Piotr Pińkowski et al.·Jul 8, 2025SaveLearn
Berry Phase Effects of Nuclei in Chemical Reaction DynamicsIn calculations on quantum state-resolved dynamics of a chemical reaction, reactants are usually prepared in separated eigenstates of individual fragments, and their direct-product is then evolved in…Xingyu Zhang, Jinke Yu, Qingyong Meng·Jul 8, 2025SaveLearn
Hierarchical Wavepacket Propagation Framework via ML-MCTDH for Molecular Reaction DynamicsThis work presents a computational framework for studying reaction dynamics via wavepacket propagation, employing the multiconfiguration time-dependent Hartree (MCTDH) method and its multilayer…Xingyu Zhang, Qingyong Meng·Jul 8, 2025SaveLearn
A Multi-Electronic-State Model to Interpret the Apparent Anomalous Arrhenius Curve of OH + HO2 O2 + H2OA comprehensive multi-electronic-state model for OH + HO2 -> O2 + H2O has been developed through extensive multi-reference configuration interaction (MRCI) calculations, aiming to elucidate two key…Xingyu Zhang, Jinke Yu, Qingyong Meng·Jul 8, 2025SaveLearn
Open, Reproducible Calculation of Assembly IndicesWe present assembly-theory, a Rust package for computing assembly indices of covalently bonded molecular structures. This is a key complexity measure of assembly theory, a recent theoretical…Devansh Vimal, Garrett Parzych, Olivia M. Smith et al.·Jul 8, 2025SaveLearn
Covalently Integrated CNT@rGO for Superior Conductivity and Cycling Stability in Lithium-Ion BatterieThe limitations of conventional conductive agents in lithium-ion batteries, such as carbon black and graphite flakes, have driven the search for high-performance alternatives. Carbon nanotubes (CNTs)…Junwen Tang, Jingbo Pang, Jie Wang et al.·Jul 6, 2025SaveLearn
Ergotropy of a Photosynthetic Reaction CenterWe theoretically analyze the Photosystem II reaction center using a quantum master equation approach, where excitonic and charge-transfer rates are computed at the Redfield and F\"orster levels with…Trishna Kalita, Manash Jyoti Sarmah, Javed Akhtar et al.·Jul 5, 2025SaveLearn
Understanding Reaction Mechanisms from Start to FinishUnderstanding mechanisms of rare but important events in complex molecular systems, such as protein folding or ligand (un)binding, requires accurately mapping transition paths from an initial to a…Rik S. Breebaart, Gianmarco Lazzeri, Roberto Covino et al.·Jul 5, 2025SaveLearn
Invariance of quantum scattering rate coefficients to anisotropy of atom-molecule interactionsQuantum scattering calculations for strongly interacting molecular systems are computationally demanding due to the large number of molecular states coupled by the anisotropy of atom - molecule…Xuyang Guo, Kirk W. Madison, James L. Booth et al.·Jul 4, 2025SaveLearn
Complex Absorbing Potential Green's Function Methods for ResonancesThe complex absorbing potential (CAP) formalism has been successfully employed in various wavefunction-based methods to study electronic resonance states. In contrast, Green's function-based…Loris Burth, Fábris Kossoski, Pierre-François Loos·Jul 4, 2025SaveLearn
Probing interfacial water via color-center-enabled spin magnetometryUnderstanding the behavior of confined water at liquid-solid interfaces is central to numerous physical, chemical, and biological processes, yet remains experimentally challenging. Here, we utilize…Kang Xu, Kapila Elkaduwe, Rohma Khan et al.·Jul 3, 2025SaveLearn
SynTwins: A Retrosynthesis-Guided Framework for Synthesizable Molecular Analog GenerationThe disconnect between AI-generated molecules with desirable properties and their synthetic feasibility remains a critical bottleneck in computational discovery of drugs and materials. While…Shuan Chen, Gunwook Nam, Alan Aspuru-Guzik et al.·Jul 3, 2025SaveLearn
Super high capacity of silicon carbon anode over 6500 mAh g-1 for lithium batteryAs silicon is approaching its theoretical limit for the anode materials in lithium battery, searching for a higher limit is indispensable. Herein, we demonstrate the possible of achieving ultrahigh…Shisheng Lin, Minhui Yang, Zhuang Zhao et al.·Jul 3, 2025SaveLearn
3D-Printed Enclosure Wire-Guided Liquid Microfilm for Versatile SpectroscopyWe present a 3D-printing-based design to produce wire-guided liquid microfilms that can be used for versatile spectroscopic applications. We demonstrate the ability of our instrument to provide…Matthew J. Silverstein, Yasashri Ranathunga, Yuki Kobayashi·Jul 3, 2025SaveLearn
Intrinsic Dimensionality of Molecular PropertiesChemical space which encompasses all stable compounds is unfathomably large and its dimension scales linearly with the number of atoms considered. The success of machine learning methods suggests…Ali Banjafar, Guido Falk von Rudorff·Jul 3, 2025SaveLearn
Attosecond Control and Measurement of Chiral Photoionisation DynamicsMany chirality-sensitive light-matter interactions are governed by chiral electron dynamics. Therefore, the development of advanced technologies harnessing chiral phenomena would critically benefit…Meng Han, Jia-Bao Ji, Alexander Blech et al.·Jul 2, 2025SaveLearn