A High Throughput Virtual Screening Approach for Identifying Thermally Activated Delayed Fluorescence-Based EmittersThermally activated delayed fluorescence (TADF) offers the promise of highly efficient organic light emitting diodes (OLEDs), without the heavy metals requirement of the previous generation of OLEDs.…Kritam Thapa, Jennifer I. Jones, Laura E. Ratcliff·May 15, 2025SaveLearn
Probing the Temporal Response of Liquid Water to a THz Pump Pulse Using Machine Learning-Accelerated Non-Equilibrium Molecular DynamicsUltrafast, time-resolved spectroscopies enable the direct observation of non-equilibrium processes in condensed-phase systems and have revealed key insights into energy transport, hydrogen-bond…Kit Joll, Philipp Schienbein·May 14, 2025SaveLearn
DIALECT, a software package for exciton spectra and dynamics in large molecular assemblies from weak to strong light-matter coupling regimesThe software package DIALECT is introduced, which provides the capability of calculating excited-state properties and nonadiabatic dynamics of large molecular systems and can be applied to simulate…Richard Einsele, Xincheng Miao, Luca Nils Philipp et al.·May 14, 2025SaveLearn
EDBench: Large-Scale Electron Density Data for Molecular ModelingExisting molecular machine learning force fields (MLFFs) generally focus on the learning of atoms, molecules, and simple quantum chemical properties (such as energy and force), but ignore the…Hongxin Xiang, Ke Li, Mingquan Liu et al.·May 14, 2025SaveLearn
SpectraMatcher: A Python Program for Interactive Analysis and Peak Assignment of Vibronic SpectraSpectraMatcher is a cross-platform desktop application for interactive comparison of experimental and computed vibronic spectra, designed to assist in the recognition and assignment of spectral…Johanna Langner, Isabelle Weber, Henryk A. Witek et al.·May 14, 2025SaveLearn
Acid Base Chemistry of Short Hydrogen Bonds: A Tale of Schr\"odinger's Cat in Glutamine-Derived CrystalsShort hydrogen bonds (SHBs), defined by donor-acceptor distances below 2.5 Angstrom, represent a distinct regime in acid-base chemistry where conventional models of hydrogen bonding break down. In an…Muhammad Nawaz Qaisrani, Nandha Kumar, Christian Dreßler et al.·May 13, 2025SaveLearn
The Open Molecules 2025 (OMol25) Dataset, Evaluations, and ModelsMachine learning (ML) models hold the promise of transforming atomic simulations by delivering quantum chemical accuracy at a fraction of the computational cost. Realization of this potential would…Daniel S. Levine, Muhammed Shuaibi, Evan Walter Clark Spotte-Smith et al.·May 13, 2025SaveLearn
A Machine Learning Pipeline for Molecular Property Prediction using ChemXploreMLWe present ChemXploreML, a modular desktop application designed for machine learning-based molecular property prediction. The framework's flexible architecture allows integration of any molecular…Aravindh Nivas Marimuthu, Brett A. McGuire·May 13, 2025SaveLearn
An excitation matched local correlation approach to excited state specific perturbation theoryWe develop a cubic scaling approach to excited-state-specific second order perturbation theory in which the completeness of a local correlation treatment is carefully matched between the ground and…Rachel Clune, Eric Neuscamman·May 13, 2025SaveLearn
Electrochemical performance and diffusion kinetics of a NASICON type Na3.3Mn1.2Ti0.75Mo0.05(PO4)3/C cathode for low-cost sodium-ion batteriesWe report the electrochemical performance and diffusion kinetics of a newly designed NASICON type Na3.3Mn1.2Ti0.75Mo0.05(PO4)3/C composite material as a cathode for…Madhav Sharma, Rajendra S. Dhaka·May 13, 2025SaveLearn
Building-Block Aware Generative Modeling for 3D Crystals of Metal Organic FrameworksMetal-organic frameworks (MOFs) marry inorganic nodes, organic edges, and topological nets into programmable porous crystals, yet their astronomical design space defies brute-force synthesis.…Chenru Duan, Aditya Nandy, Sizhan Liu et al.·May 13, 2025SaveLearn
Benchmarking distinguishable cluster methods to platinum standard CCSDT(Q) non covalent interaction energies in the A24 datasetRecent disagreement between state-of-the-art quantum chemical methods, coupled cluster with single, double and perturbative triples excitations and fixed-node diffusion Monte Carlo, calls for…S. Lambie, C. Rickert, D. Usvyat et al.·May 13, 2025SaveLearn
Simplified, Physically Motivated, and Broadly Applicable Range-Separation TuningRange-separated hybrid functionals (RSH) with ``ionization energy'' and/or ``optimal tuning'' of the screening parameter have proven to be among the most practical and accurate approaches for…Aditi Singh, Subrata Jana, Lucian A. Constantin et al.·May 13, 2025SaveLearn
Optimizing Machine Learning Potentials for Hydroxide Transport: Surprising Efficiency of Single-Concentration TrainingWe investigate the transferability of machine learning interatomic potentials across concentration variations in chemically similar systems, using aqueous potassium hydroxide solutions as a case…Jonas Hänseroth, Christian Dreßler·May 12, 2025SaveLearn
Valence photoelectron spectra of thiouracils in the gas phaseWe present a combined experimental and theoretical study of the vibrationally resolved valence photoelectron spectra of the complete series of thiouracils (2-thiouracil, 4-thiouracil and…Dennis Mayer, Evgenii Titov, Fabiano Lever et al.·May 12, 2025SaveLearn
Analytical gradients of random-phase approximation plus corrections from renormalized single excitationsThe random-phase approximation (RPA) formulated within the adiabatic connection fluctuation-dissipation framework is a powerful approach to compute the ground-state energies and properties of…Muhammad N. Tahir, Honghui Shang, Xinguo Ren·May 12, 2025SaveLearn
Unraveling Exciton Trap Dynamics and Nonradiative Loss Pathways in Quantum Dots via Atomistic SimulationsSurface defects in colloidal quantum dots are a major source of nonradiative losses, yet the microscopic mechanisms underlying exciton trapping and recombination remain elusive. Here, we develop a…Bokang Hou, Salvatore Gatto, Samuel L. Rudge et al.·May 12, 2025SaveLearn
Reduced-cost Relativistic Equation-of-Motion Coupled Cluster Method based on Frozen Natural Spinors: A State-Specific ApproachWe present the theoretical framework, implementation, and benchmark results for a reduced-cost relativistic equation-of-motion coupled cluster singles and doubles (EOM-CCSD) method based on…Tamoghna Mukhopadhyay, Mrinal Thapa, Somesh Chamoli et al.·May 11, 2025SaveLearn
Equation-of-motion coupled-cluster variants in combination with perturbative triples corrections in strong magnetic fieldsIn this paper, we report on the implementation of the EOM spin-flip (SF), ionization-potential (IP) and electron-affinity (EA) coupled cluster singles doubles (CCSD) methods for atoms and molecules…Marios-Petros Kitsaras, Florian Hampe, Lena Reimund et al.·May 11, 2025SaveLearn
Efficient Parallelization of Message Passing Neural Network Potentials for Large-scale Molecular DynamicsMachine learning potentials have achieved great success in accelerating atomistic simulations. Many of them relying on atom-centered local descriptors are natural for parallelization. More recent…Junfan Xia, Bin Jiang·May 10, 2025SaveLearn
Enhanced Performance of Highly Activated Carbon and Surface-Treated Porous Polymers as Physical Adsorbents for Chemical Warfare AgentsThe use of chemical warfare agents (CWAs) in modern warfare cannot be disregarded due to their ease of use and potential for large-scale incapacitation. An effective countermeasure involves the…Sanghyeon Park, Yuseung Hong, Hyunseo Choi·May 10, 2025SaveLearn
Conformally-coated Nickel-Carbon Nitride on Structured Pyrolytic Carbon Electrodes for Enhanced Hydrogen EvolutionThis study presents a three-dimensional electrode for hydrogen evolution reaction (HER), tackling challenges in corrosion resistance, catalytic activity, and durability. The electrode features a…Nadira Meethale Palakkool, Mike P. C. Taverne, Owen G. Bell et al.·May 10, 2025SaveLearn
Efficient Long-Range Machine Learning Force Fields for Liquid and Materials PropertiesMachine learning force fields (MLFFs) have emerged as a sophisticated tool for cost-efficient atomistic simulations approaching DFT accuracy, with recent message passing MLFFs able to cover the…John L. Weber, Rishabh D. Guha, Garvit Agarwal et al.·May 9, 2025SaveLearn
How Salt Solvation Slows Water Dynamics While Blue-Shifting Its Dielectric SpectrumWater inherently contains trace amounts of various salts, yet the microscopic processes by which salts influence some of its physical properties remain elusive. Notably, the mechanisms that reduce…Florian Pabst, Stefano Baroni·May 9, 2025SaveLearn
A Mechanism-Guided Inverse Engineering Framework to Unlock Design Principles of H-Bonded Organic Frameworks for Gas SeparationThe diverse combinations of novel building blocks offer a vast design space for hydrogen-boned frameworks (HOFs), rendering it a great promise for gas separation and purification. However, the…Yong Qiu, Lei Wang, Letian Chen et al.·May 9, 2025SaveLearn