A universal augmentation framework for long-range electrostatics in machine learning interatomic potentialsMost current machine learning interatomic potentials (MLIPs) rely on short-range approximations, without explicit treatment of long-range electrostatics. To address this, we recently developed the…Dongjin Kim, Xiaoyu Wang, Peichen Zhong et al.·Jul 18, 2025SaveLearn
Phenomenological characterization of the isomerization transition state of carbonyl sulfideSignatures of excited-state quantum phase transitions in the bending degree of freedom of triatomic systems that undergo an isomerization reaction have been recently evinced. In this work, we study…Amine Rafik, Jamil Khalouf-Rivera, F. Pérez-Bernal et al.·Jul 18, 2025SaveLearn
Fundamental Limits of Dissociative Electrochemical Ammonia Synthesis via Electrodeposited MetalsElectrochemical ammonia synthesis via lithium-mediated nitrogen dissociation has demonstrated exceptional Faradaic efficiency at ambient conditions, but its viability is limited by a high energy cost…Victor Azumah, Venkatasubramanian Viswanathan·Jul 18, 2025SaveLearn
Harnessing multi-mode optical structure for chemical reactivityThe prospect of controlling chemical reactivity using frequency-tunable optical microcavities has materialized over the past decade, evolving into a fascinating yet challenging new field of…Yaling Ke, Jakob Assan·Jul 18, 2025SaveLearn
Robust Surface-Induced Enhancement of Exciton Transport in Magic-Angle-Oriented Molecular AggregatesExciton transport in molecular aggregates with magic-angle orientation is expected to be strongly suppressed due to their negligible dipole-dipole interactions. However, recent reports show that…Siwei Wang, Liang-Yan Hsu, Hsing-Ta Chen·Jul 18, 2025SaveLearn
Spin-free Generalised Normal Ordered Coupled ClusterWe present a spin-free, size-extensive, and size-consistent coupled cluster method based on a generalised normal ordered exponential ansatz. This approach is a natural generalisation of…Nicholas Lee, David P. Tew·Jul 17, 2025SaveLearn
GW+2SOSEX self-energy made positive semi-definiteThe formulation of vertex corrections beyond the GW approximation within the framework of perturbation theory is a subtle and challenging task, which accounts for the wide variety of schemes…Fabien Bruneval, Arno Förster, Yaroslav Pavlyukh·Jul 17, 2025SaveLearn
Accelerated free energy estimation in ab initio path integral Monte Carlo simulationsWe present a methodology for accelerating the estimation of the free energy from path integral Monte Carlo simulations by considering an intermediate artificial reference system where interactions…Pontus Svensson, Fotios Kalkavouras, Uwe Hernandez Acosta et al.·Jul 17, 2025SaveLearn
An optical centrifuge with zero rotational accelerationAn optical centrifuge is a laser pulse which enables controlled rotational excitation of molecules. Centrifuged molecules rotating with well-defined angular frequencies are ideal candidates to probe…K. Wang, A. Hardikar, A. A. Milner et al.·Jul 16, 2025SaveLearn
Development and experimental validation of a mathematical model for fluoride-removal filters comprising chemically treated mineral rich carbonExcessive fluoride intake can lead to dental and skeletal fluorosis, among other health issues. Naturally occurring fluoride and industrial runoff can result in concentrations far exceeding the World…Lucy C. Auton, Shanmuk S. Ravuru, Sirshendu De et al.·Jul 16, 2025SaveLearn
Photoemission Chronoscopy of the IodoalkanesTime delays in photoemission are on the order of attoseconds and have been experimentally determined in atoms, molecules and solids. Their magnitude and energy dependence are expected to yield…Christian A. Schröder, Maximilian Pollanka, Pascal Freisinger et al.·Jul 15, 2025SaveLearn
Improved boundary homogenization for a sphere with an absorbing cap of arbitrary sizeFinding accurate approximations for the effective reactivity of a structured spherical target with a circular absorbing patch of arbitrary size is a long-standing problem in chemical physics. In this…Denis S. Grebenkov·Jul 15, 2025SaveLearn
Disordered Photosynthetic Aggregates Can Host Functional Vibronic Couplings At Room TemperaturePhotosynthesis relies on a network of chlorophyll-like molecules which together lead to efficient long-range energy funneling. Evidence at cryogenic temperatures suggests that mechanistic details of…Asha S. Thomas, Camelia Roy, Vivek N. Bhat et al.·Jul 15, 2025SaveLearn
BioScore: A Foundational Scoring Function For Diverse Biomolecular ComplexesStructural assessment of biomolecular complexes is vital for translating molecular models into functional insights, shaping our understanding of biology and aiding drug discovery. However, current…Yuchen Zhu, Jihong Chen, Yitong Li et al.·Jul 15, 2025SaveLearn
Unifying Chemical and Electrochemical Thermodynamics of ElectrodesBatteries are critical for electrified transportation and aviation, yet thermodynamic understanding of electrode materials remains lacking, as indicated by the often-seen violation of the second law…Archie Mingze Yao, Amal Sebastian, Venkatasubramaian Viswanathan·Jul 14, 2025SaveLearn
Flow matching for reaction pathway generationElucidating reaction mechanisms hinges on efficiently generating transition states (TSs), products, and complete reaction networks. Recent generative models, such as diffusion models for TS sampling…Ping Tuo, Jiale Chen, Ju Li·Jul 14, 2025SaveLearn
Modeling the Behavior of Complex Aqueous Electrolytes Using Machine Learning Interatomic Potentials: The Case of Sodium SulfateUnderstanding the structure and thermodynamics of solvated ions is essential for advancing applications in electrochemistry, water treatment, and energy storage. While ab initio molecular dynamics…Ademola Soyemi, Tibor Szilvasi·Jul 14, 2025SaveLearn
Cavity Born-Oppenheimer Coupled Cluster Theory: Towards Electron Correlation in the Vibrational Strong Light-Matter Coupling RegimeWe present a detailed derivation and discussion of cavity Born-Oppenheimer coupled cluster (CBO-CC) theory and address cavity-modified electron correlation in the vibrational strong coupling regime.…Eric W. Fischer·Jul 14, 2025SaveLearn
DLPNO-MP2 for Periodic Systems using Megacell EmbeddingWe present a domain-based local pair natural orbital Mller--Plesset second order perturbation theory (DLPNO-MP2) for periodic systems, working within an LCAO formalism within the Tubromole…Andrew Zhu, Arman Nejad, Poramas Komonvasee et al.·Jul 13, 2025SaveLearn
DLPNO-MP2 with Periodic Boundary ConditionsWe present domain-based local pair natural orbital Mller--Plesset second order perturbation theory (DLPNO-MP2) with Born--von K\'arm\'an boundary (BvK) conditions. The approach is based on…Arman Nejad, Andrew Zhu, Kesha Sorathia et al.·Jul 13, 2025SaveLearn
Accelerated Hydrogen Exchange Reaction in a Dark Cavity: A Benchmark for Bridging the Gap Between Theory and ExperimentThe gas-phase hydrogen exchange reaction (HER) is the most fundamental chemical process for benchmarking quantum reaction dynamics. In this Letter, we focus on controlling HER by means of strong…Victor Berenstein, Giacomo Valtolina, Zohar Amitay et al.·Jul 13, 2025SaveLearn
Space-filling efficiency and optical properties of hemoglycinThe empty, extensive low-density lattice topology of hemoglycin is examined to understand how in space, and possibly as early as 800M years into cosmic time a rod-like polymer of glycine and iron…Julie E M McGeoch, Malcolm W McGeoch·Jul 13, 2025SaveLearn
Enhancing the hydrophilicity of nylon-6 fabric via hydrolysis amidation dual treatment in alkaline as a pre-treatment for membrane filtration systemsCurrently, the pre-treatment for membrane filtration systems is receiving more attention that can be remove large particles and debris or enhance permeation flux. In this study, commercial nylon 6…Nhat Minh Tran, Nguyen Tan Tai, Ngoc Phuong Vu et al.·Jul 11, 2025SaveLearn
RNA Dynamics and Interactions Revealed through Atomistic SimulationsRNA function is deeply intertwined with its conformational dynamics. In this review, we survey recent advances in the use of atomistic molecular dynamics simulations to characterize RNA dynamics in…Olivier Languin-Cattoën, Giovanni Bussi·Jul 11, 2025SaveLearn
Enantioselective radical reactions can be induced by electron spin polarization: A quantum mechanism for Nature's emergent homochirality?Biomolecules that constitute life on Earth are chiral, but the precise mechanism by which homochirality emerged remains a mystery. In this work it is demonstrated that reactions of radical pairs,…Thomas P Fay·Jul 11, 2025SaveLearn