Coarse-Graining in Quantum Mechanics: Distinguishable and Indistinguishable ParticlesBottom-up coarse-grained (CG) modeling expands the spatial and temporal scales of molecular simulation by seeking a reduced, thermodynamically consistent representation of an atomistic model.…Patrick G. Sahrmann, Gregory A. Voth·Mar 26, 2025SaveLearn
Orbital optimization of large active spaces via AI-acceleratorsWe present an efficient orbital optimization procedure that combines the highly GPU accelerated, spin-adapted density matrix renormalization group (DMRG) method with the complete active space…Örs Legeza, Andor Menczer, Ádám Ganyecz et al.·Mar 26, 2025SaveLearn
Dissociation and radiative stabilization of the indene cation: The nature of the C-H bond and astrochemical implicationsIndene (C9H8) is the only polycyclic pure hydrocarbon identified in the interstellar medium to date, with an observed abundance orders of magnitude higher than predicted by astrochemical…M. H. Stockett, A. Subramani, C. Liu et al.·Mar 26, 2025SaveLearn
An Efficient scaled opposite-spin MP2 method for periodic systemsWe develop SOS-RILT-MP2, an efficient Gaussian-based periodic scaled opposite-spin second-order Mller-Plesset perturbation theory (SOS-MP2) algorithm that utilizes the resolution-of-the-identity…Idan Haritan, Xiao Wang, Tamar Goldzak·Mar 26, 2025SaveLearn
Compositional Analysis of Fragrance Accords Using Femtosecond Thermal Lens SpectroscopyFemtosecond thermal lens spectroscopy (FTLS) is a powerful analytical tool, yet its application to complex, multi-component mixtures like fragrance accords remains limited. Here, we introduce and…Rohit Goswami, Ashwini Kumar Rawat, Sonaly Goswami et al.·Mar 26, 2025SaveLearn
Unlocking Inverted Singlet-Triplet Gap in Alternant Hydrocarbons with HeteroatomsFifth-generation organic light-emitting diodes exhibit delayed fluorescence even at low temperatures, enabled by exothermic reverse intersystem crossing from a negative singlet-triplet gap (STG),…Atreyee Majumdar, Surajit Das, Raghunathan Ramakrishnan·Mar 26, 2025SaveLearn
Ion beam treatment of thick polystyrene filmsSpincoated polystyrene films of different thickness from 78 nm to 1.3 μm on silicon wafers were treated by nitrogen ions with an energy of 20 keV. Ellipsometric measurements and FTIR spectra…Alexey Kondyurin·Mar 26, 2025SaveLearn
Exploiting a Shortcoming of Coupled-Cluster Theory: The Extent of non-Hermiticity as a Diagnostic Indicator of Computational AccuracyThe fundamental non-Hermitian nature of the forms of coupled-cluster (CC) theory widely used in quantum chemistry has usually been viewed as a negative, but the present letter shows how this can be…Kaila E. Weflen, Megan R. Bentley, James H. Thorpe et al.·Mar 25, 2025SaveLearn
Nonclassical Nucleation Pathways in Liquid Condensation Revealed by Simulation and TheoryUsing state-of-the-art rare-event sampling simulations, we precisely characterize the nucleation of liquid droplets from a supersaturated Lennard-Jones gas and uncover a key physical feature:…Yijian Wu, Thomas Philippe, Aymane Graini et al.·Mar 25, 2025SaveLearn
LOCAL: A Locality-based Active Learning Framework for Predicting the Stability of Dual-Atom CatalystsDual-atom catalysts supported on nitrogen-doped graphene (DAC/NG) are emerging as a family of promising catalysts that can overcome intrinsic limitations of single-atom catalysts. However,…Yue Yin, Jiangshan He, Runze Li et al.·Mar 25, 2025SaveLearn
Intermolecular Radiative Decay: A non-local decay mechanism providing an insider's view of the solvation shellAqueous solutions are crucial in chemistry, biology, environmental science, and technology. The chemistry of solutes is influenced by the surrounding solvation shell of water molecules, which have…Johan Söderström, Lucas M. Cornetta, Victor Ekholm et al.·Mar 25, 2025SaveLearn
Oxidation States in Solids from Data-Driven ParadigmsThe oxidation state (OS) is an essential chemical concept that embodies chemical intuition but cannot be computed with well-defined physical laws. We establish a data-driven paradigm, with its…Yue Yin, Hai Xiao·Mar 25, 2025SaveLearn
Kinetics and direct imaging of electrochemically formed palladium hydride for efficient hydrogen evolution reactionActive and reliable electrocatalysts are fundamental to renewable energy technologies. PdCoO2 has recently been recognized as a promising catalyst template for the hydrogen evolution reaction (HER)…Luca Camuti, Se-Ho Kim, Filip Podjaski et al.·Mar 24, 2025SaveLearn
Universally applicable and tunable graph-based coarse-graining for Machine learning force fieldsCoarse-grained (CG) force field methods for molecular systems are a crucial tool to simulate large biological macromolecules and are therefore essential for characterisations of biomolecular systems.…Christoph Brunken, Sebastien Boyer, Mustafa Omar et al.·Mar 24, 2025SaveLearn
Convolutional neural network approach to ion Coulomb crystal image analysisThis paper reports on the use of a convolutional neural network (CNN) methodology to analyse fluorescence images of calcium-ion Coulomb crystals in the gas phase. A transfer-learning approach is…James Allsopp, Jake Diprose, Brianna R. Heazlewood et al.·Mar 24, 2025SaveLearn
Unraveling Specific Conditions for a Repeatable Mpemba EffectWater exhibits many unique properties compared to other liquids, with some of these explained and others remaining enigmatic. Among them, it was proposed and extensively debated that hot water would…James D. Brownridge, Matthieu Zinet, Paul Sotta et al.·Mar 24, 2025SaveLearn
Unraveling the relaxation dynamics of Uracil: insights from time-resolved X-ray photoelectron spectroscopyWe report a study of the electronic and nuclear relaxation dynamics of the photoexcited RNA base uracil in the gas phase, using time-resolved core level photoelectron spectroscopy together with high…Davide Faccialà, Matteo Bonanomi, Bruno Nunes Cabral Tenorio et al.·Mar 24, 2025SaveLearn
Atomistic insights on prebiotic phosphorylation of methanol from Schreibersite (Fe2NiP) corrosion: ab-initio computational studyThe prebiotic history of phosphorus is a matter of debate in the scientific community: its origin, how it landed on Earth, the selective speciation of the phosphate, and its inclusion into the…Stefano Pantaleone, Giulia De Gasperis, Marta Corno et al.·Mar 24, 2025SaveLearn
Ionic Liquid Molecular Dynamics Simulation with Machine Learning Force Fields: DPMD and MACEMachine learning force fields (MLFFs) are gaining attention as an alternative to classical force fields (FFs) by using deep learning models trained on density functional theory (DFT) data to improve…Anseong Park, Jaeyune Ryu, Won Bo Lee·Mar 24, 2025SaveLearn
Fast and flexible long-range models for atomistic machine learningMost atomistic machine learning (ML) models rely on a locality ansatz, and decompose the energy into a sum of short-ranged, atom-centered contributions. This leads to clear limitations when trying to…Philip Loche, Kevin K. Huguenin-Dumittan, Melika Honarmand et al.·Mar 24, 2025SaveLearn
Equivariant Machine Learning Interatomic Potentials with Global Charge RedistributionMachine learning interatomic potentials (MLIPs) provide a computationally efficient alternative to quantum mechanical simulations for predicting material properties. Message-passing graph neural…Moin Uddin Maruf, Sungmin Kim, Zeeshan Ahmad·Mar 23, 2025SaveLearn
Predicting performance-related properties of refrigerant based on tailored small-molecule functional group contributionAs current group contribution (GC) methods are mostly proposed for a wide size-range of molecules, applying them to property prediction of small refrigerant molecules could lead to unacceptable…Peilin Cao, Ying Geng, Nan Feng et al.·Mar 23, 2025SaveLearn
Surface-enhanced Raman scattering and density functional theory study of selected-lanthanide-citrate complexes (lanthanide: La, Ce, Pr, Nd, Sm, Eu, and Gd)In this study, we combined the surface-enhanced Raman scattering (SERS) with density functional theory (DFT) calculations to investigate the SERS spectra of lanthanide (Ln)-citrate complexes (Ln =…Hao Jin, Tamitake Itoh, Yuko S. Yamamoto·Mar 22, 2025SaveLearn
A Benchmark Dataset for Machine Learning Surrogates of Pore-Scale CO2-Water InteractionAccurately capturing the complex interaction between CO2 and water in porous media at the pore scale is essential for various geoscience applications, including carbon capture and storage (CCS). We…Alhasan Abdellatif, Hannah P. Menke, Julien Maes et al.·Mar 22, 2025SaveLearn
Multistate Density Functional Theory for Local and Charge-Transfer Tripdoublet States from Triplet-Free Radical InteractionsThe interaction between excited states of a closed-shell chromophore and a nearby free radical species gives rise to spin-coupled doublet states, namely singdoublet and tripdoublet, as well as a…Chenyu Liu, Yang Xu, Peng Bao et al.·Mar 21, 2025SaveLearn