Elucidating the Synergetic Interplay between Average Intermolecular Coupling and Coupling Disorder in Short-Time Exciton TransferExciton transport in molecular aggregates is a fundamental process governing the performance of organic optoelectronics and light-harvesting systems. While most theoretical studies have emphasized…Siwei Wang, Guangming Liu, Hsing-Ta Chen·Mar 24, 2026SaveLearn
Radial GaussletsGausslets are one of the few examples of basis sets for electronic structure which allow for two-index/diagonal electron-electron interaction terms. A weakness of gausslets is that, because of their…Steven R. White·Mar 23, 2026SaveLearn
Molecular dynamics study of perchloric acid using the extended Madrid-2019 force fieldPerchloric acid (HClO4) is widely used to prepare perchlorate salts with applications in propellants, industry, environmental chemistry, and biology. In this work, we used the intermolecular…M. Cruz-Sánchez, S. Blazquez, C. Vega et al.·Mar 23, 2026SaveLearn
An Accurate Tensorial Model for Prediction of Full Zeolite NMR SpectraSolid state nuclear magnetic resonance (ss-NMR) is one of the most sensitive and popular techniques for structure elucidation in geometrically complex crystalline materials, such as zeolites.…Carlos Bornes, Chiheb Ben Mahmoud, Volker L. Deringer et al.·Mar 23, 2026SaveLearn
Microscopic view of materials properties of liquids: An atomic scale perspectiveMicroscopic understanding of liquid properties is essential for advancing a wide range of applications from energy applications such as nuclear reactors and batteries to biomedical applications…Jaeyun Moon·Mar 23, 2026SaveLearn
Stable, Fast, and Accurate Kohn-Sham Inversion in Gaussian Basis for Open Shell Molecular and Condensed Phase Systems via Density Matrix PenalizationHere we present a density matrix based KS inversion method formulated entirely within a Gaussian basis representation to optimize a KS potential matrix that reproduces a target electron density.…Ziwei Chai, Sandra Luber·Mar 23, 2026SaveLearn
Overcoming sampling limitations using machine-learned interatomic potentials: the case of water-in-salt electrolytesMachine-learned interatomic potentials hold the promise to enable the modeling of highly concentrated liquids over meaningful timescales, far from reach for current ab initio electronic structure…Luca Brugnoli, Mathieu Salanne, A. Marco Saitta et al.·Mar 23, 2026SaveLearn
Suiren-1.0 Technical Report: A Family of Molecular Foundation ModelsWe introduce Suiren-1.0, a family of molecular foundation models for the accurate modeling of diverse organic systems. Suiren-1.0 comprising three specialized variants (Suiren-Base, Suiren-Dimer, and…Junyi An, Xinyu Lu, Yun-Fei Shi et al.·Mar 23, 2026SaveLearn
Molecular dynamics simulation of high slip flow of water confined between graphene nanochannels at experimentally accessible strain ratesThe transient time correlation function method (TTCF) has emerged as a powerful methodology for accurately probing systems at low shear rates. In the present study, TTCF was used to evaluate the…Carmelo Civello, Luca Maffioli, Edward Smith et al.·Mar 23, 2026SaveLearn
olLOSC: Unified and efficient density functional approximation to correct delocalization error in molecules and periodic materialsDensity functional theory (DFT) is the most promising method for calculating quantum properties of molecules and materials at moderate and large scales. However, commonly used density functional…Yichen Fan, Jacob Z. Williams, Weitao Yang·Mar 23, 2026SaveLearn
TERS-ABNet: A Deep Learning Approach for Automated Single-Molecule Structure Reconstruction with Atomic Precision from TERS MappingDetermining the chemical structure for a single molecule on surface from spectroscopic data represents a challenging high-dimensional inverse problem. Tip-enhanced Raman spectroscopy (TERS) enables…Jie Cui, Yao Zhang, Yang Zhang et al.·Mar 23, 2026SaveLearn
Machine-Learned Leftmost Hessian Eigenvectors for Robust Transition State FindingThe reliable determination of transition states (TSs) benefits from second-order information for robust convergence and validation, but the computational expense of Hessians prohibits their routine…Guanchen Wu, Chung-Yueh Yuan, Kareem Hegazy et al.·Mar 22, 2026SaveLearn
Measurement Reduction in Orbital-Optimized Variational Quantum Eigensolver via Orbital CompressionThe variational quantum eigensolver (VQE) has emerged as one of the leading quantum algorithms for solving electronic structure problems on near-term noisy intermediate-scale quantum devices.…Yanxian Tao, Lingyun Wan, Jie Liu·Mar 22, 2026SaveLearn
Efficient Coupled-Cluster Python Frameworks for Next-Generation GPUs: A Comparative Study of CuPy and PyTorch on the Hopper and Grace Hopper ArchitectureIn this work, we introduce new batching algorithms to effectively handle large contractions encountered in coupled-cluster singles and doubles (CCSD) implementations in Python on the Video Random…Antonina Dobrowolska, Julian Świerczyński, Paweł Tecmer et al.·Mar 21, 2026SaveLearn
Resolving Discrepancies in Disjoining Pressure Predictions for Liquid Nanofilms from Molecular SimulationsLiterature values of disjoining pressure in liquid nanofilms from different molecular simulation methods show significant discrepancies. We demonstrate that these arise from neglecting long-range…Yafan Yang, Zufeng Zuo, Jingyu Wan et al.·Mar 21, 2026SaveLearn
Prediction and Experimental Verification of Electrolyte Solvation Structure from an OMol25-Trained Interatomic PotentialMachine learning interatomic potentials (MLIPs) trained on large, chemically diverse datasets are revolutionizing computational chemistry, enabling molecular dynamics simulations of battery…Nitesh Kumar, Jianwei Lai, Casey S. Mezerkor et al.·Mar 20, 2026SaveLearn
Occupancy Extrapolation: Reaching Many Excited Electronic States from Ground State CalculationsThe DFT approach defines the system energy as a function of orbital occupancy. Inspired by Landau Fermi liquid theory, we develop an occupancy extrapolation (OE) method that captures…Yichen Fan, Weitao Yang·Mar 20, 2026SaveLearn
Data-Efficient Active Learning Discovery of Transition Metal Photosensitizers for Type I Photodynamic TherapyTransition-metal complexes (TMCs) are promising photosensitizers for Type~I photodynamic therapy (PDT), where electron-transfer processes can generate reactive oxygen species under hypoxic…Alessio Fallani, Pi A. B. Haase, Julianne F. F. Eckert et al.·Mar 20, 2026SaveLearn
A Lanczos-based algorithm for sum-over-states calculations of NMR spin--spin coupling constants at the RPA level of theory: The Fermi-contact termThe analysis of nuclear magnetic resonance parameters, such as the indirect nuclear spin-spin coupling constants, in terms of contributions from localised molecular orbitals is a commonly used…Sarah L. V. Zahn, Luna Zamok, Sonia Coriani et al.·Mar 19, 2026SaveLearn
In situ Learning-Based Spin Engineering of Pulsed Dynamic Nuclear PolarizationPulsed Dynamic Nuclear Polarization (DNP) is currently receiving substantial interest as a means to enhance the sensitivity of nuclear magnetic resonance (NMR) and magnetic resonance imaging (MRI) by…Filip V. Jensen, José P. Carvalho, Nino Wili et al.·Mar 19, 2026SaveLearn
Derivative Discontinuity in Many-Body Perturbation Theory and Chemical Potentials in Random Phase ApproximationWe derive analytical expressions for chemical potentials within the random phase approximation (RPA), equivalently the GW energy functional evaluated using non interacting Green's functions…Jiachen Li, Weitao Yang·Mar 19, 2026SaveLearn
Data-driven construction of machine-learning-based interatomic potentials for gas-surface scattering dynamics: the case of NO on graphiteAccurate atomistic simulations of gas-surface scattering require potential energy surfaces that remain reliable over broad configurational and energetic ranges while retaining the efficiency needed…Samuel Del Fré, Gilberto A. Alou Angulo, Maurice Monnerville et al.·Mar 19, 2026SaveLearn
An SO(3)-equivariant reciprocal-space neural potential for long-range interactionsLong-range electrostatic and polarization interactions play a central role in molecular and condensed-phase systems, yet remain fundamentally incompatible with locality-based machine-learning…Lingfeng Zhang, Taoyong Cui, Dongzhan Zhou et al.·Mar 19, 2026SaveLearn
Elucidating Norrish Type-I reactive pathways by ultrafast X-ray absorption spectroscopyNorrish type I reactions selectively cleave carbon-carbon bonds directly adjacent to carbonyl groups. Despite their broad use in combination with aromatic carbonyls for additive manufacturing and…Martin Graßl, Pablo Unzueta, Andreas E. Hillers-Bendtsen et al.·Mar 18, 2026SaveLearn
Visualization-Based Approach to Condensed-Phase Line Broadening Using Polyene ChainsCondensed-phase spectral line shapes encode the strength and timescale of interactions between molecules and their environments, yet these ideas are often difficult to introduce at the undergraduate…Saba Mahmoodpour, Andrew M. Moran·Mar 18, 2026SaveLearn