Machine learning prediction of a chemical reaction over 8 decades of energyRecent progress in machine learning has sparked increased interest in utilizing this technology to predict the outcomes of chemical reactions. The ultimate aim of such endeavors is to develop a…Daniel Julian, Jesús Pérez-Ríos·Jul 2, 2025SaveLearn
Rethinking cryptophane A for methane gas sensing: cross sensitivity to N2 and CO2 at ambient conditionsSince the affinity of Cryptophane-A for methane was first reported in 1993, cryptophane-doped polymer films have been extensively studied as enrichment cladding layers in plasmonic, fiber-optic, and…Sebastián Alberti, Thierry Brotin, Jana Jágerská·Jul 2, 2025SaveLearn
Mass Transfer Through Vapor-Liquid Interfaces From Hydrodynamic Density Functional TheoryWe assess the capabilities of hydrodynamic density functional theory (DFT) to predict mass transfer across vapor-liquid interfaces by studying the response of an initially equilibrated pure component…B. Bursik, F. Bender, R. Stierle et al.·Jul 2, 2025SaveLearn
On the Underlying Mechanism of Light-Induced Patterning of N719-Stained Photoanodes for "Photovoltaic Photographs"Recently, "photovoltaic photographs" were proposed as a creative application of photovoltaic technologies, relevant in fields such as architecture or the automotive industry. In this application an…Allyson Robert, Nico Fransaert, Willem Awouters et al.·Jul 2, 2025SaveLearn
A Large Language Model for Chemistry and Retrosynthesis PredictionsLarge language models (LLM) have achieved impressive progress across a broad range of general-purpose tasks, but their effectiveness in chemistry remains limited due to scarce domain-specific…Yueqing Zhang, Wentao Liu, Yan Zhang et al.·Jul 2, 2025SaveLearn
Overview of Topics in Electrocatalysis for Sustainability: Reactions, Electrocatalysts, Degradation, and MitigationElectrocatalysis provides an avenue for transitioning the global energy dependence from fossil fuels to renewable energy sources. While electrocatalytic reactions are being used for several decades,…Varada Purohit, Avdhoot Datar·Jul 2, 2025SaveLearn
Probing aqueous interfaces with spin defectsUnderstanding the physical and chemical properties of aqueous interfaces is important in diverse fields of science, ranging from biology and chemistry to materials science. In spite of crucial…Alfonso Castillo, Gustavo R. Perez-Lemus, Mykyta Onizhuk et al.·Jul 1, 2025SaveLearn
Instanton Theory for Nonadiabatic Tunneling through Near-Barrier CrossingsMany reactions in chemistry and biology involve multiple electronic states, rendering them nonadiabatic in nature. These reactions can be formally described using Fermi's golden rule (FGR) in the…Ziyan Ye, Eric R. Heller, Dong H. Zhang et al.·Jul 1, 2025SaveLearn
Information encoding in spherical DFTSpherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set of sphericalized…Sol Samuels, Chance M. Baxter, Susan R. Atlas·Jul 1, 2025SaveLearn
A Scalable and Quantum-Accurate Foundation Model for Biomolecular Force Field via Linearly Tensorized Quadrangle AttentionAccurate atomistic biomolecular simulations are vital for disease mechanism understanding, drug discovery, and biomaterial design, but existing simulation methods exhibit significant limitations.…Qun Su, Kai Zhu, Qiaolin Gou et al.·Jul 1, 2025SaveLearn
Learning collective variables that respect permutational symmetryIn addition to translational and rotational symmetries, clusters of identical interacting particles possess permutational symmetry. Coarse-grained models for such systems are instrumental in…Jiaxin Yuan, Shashank Sule, Yeuk Yin Lam et al.·Jul 1, 2025SaveLearn
Augmenting Molecular Graphs with Geometries via Machine Learning Interatomic PotentialsAccurate molecular property predictions require 3D geometries, which are typically obtained using expensive methods such as density functional theory (DFT). Here, we attempt to obtain molecular…Cong Fu, Yuchao Lin, Zachary Krueger et al.·Jul 1, 2025SaveLearn
Machine Learning Accelerated Computational Surface-Specific Vibrational Spectroscopy Reveals Oxidation Level of Graphene in Contact with WaterPrecise characterization of the graphene/water interface has been hindered by experimental inconsistencies and limited molecular-level access to interfacial structures. In this work, we present a…Xianglong Du, Jun Cheng, Fujie Tang·Jul 1, 2025SaveLearn
A direct approach to computing the non-interacting kinetic energy functionalThe non-interacting kinetic energy functional, TKS(), plays a fundamental role in Density Functional Theory (DFT), but its explicit form remains unknown for arbitrary N-representable…Dharamveer Kumar, Amuthan A. Ramabathiran·Jun 30, 2025SaveLearn
Quantifying the impact of the Tamm-Dancoff approximation on the computed spectra of transition-metal systemsThe Tamm-Dancoff Approximation (TDA) offers a computationally efficient alternative to full linear-response Time-Dependent Density Functional Theory (TDDFT) for calculating electronic excited states,…Muhammed A. Dada, Sarah Pak, Matthew N. Ward et al.·Jun 30, 2025SaveLearn
Deconstructing the Origins of Interfacial Catalysis: Why Electric Fields are Inseparable from SolvationIn the last decade, there has been a surge of experiments showing that certain chemical reactions undergo an enormous boost when taken from bulk aqueous conditions to microdroplet environments. The…Solana Di Pino, Debarshi Banerjee, Marta Monti et al.·Jun 30, 2025SaveLearn
An Analysis of the Mapping Approach to Surface HoppingRecently, the mapping approach to surface hopping (MASH) was proposed as a method to simulate the non-adiabatic dynamics of two-level systems. It was shown that the method possesses many desirable…Jan Vavřín·Jun 30, 2025SaveLearn
Multi-plateau high-harmonic generation in liquids driven by off-site recombinationNon-perturbative high-harmonic generation (HHG) has recently been observed in the liquid phase, where it was demonstrated to have a different physical mechanism compared to gas and solid phases of…Angana Mondal, Ofer Neufeld, Tadas Balciunas et al.·Jun 30, 2025SaveLearn
High-Precision Quantum Dynamics of He2 over the b 3g-c 3g+ Electronic Subspace by including Non-adiabatic, Relativistic and QED Corrections and CouplingsRelativistic, quantum electrodynamics, as well as non-adiabatic corrections and couplings, are computed for the b 3g and c 3g+ electronic states of the helium…Balázs Rácsai, Péter Jeszenszki, Ádám Margócsy et al.·Jun 30, 2025SaveLearn
Towards Large-Scale Condensed Phase Simulations using Machine Learned Energy FunctionsAccurate, yet computationally efficient energy functions are essential for state-of-the art molecular dynamics (MD) studies of condensed phase systems. Here, a generic workflow based on a combination…Eric D. Boittier, Silvan Käser, Markus Meuwly·Jun 29, 2025SaveLearn
On Boltzmann Averaging in Ab Initio ThermodynamicsAb initio thermodynamics is a widespread, computationally efficient approach to predict the stable configuration of a surface in contact with a surrounding (gas or liquid) environment. In a prevalent…Hendrik H. Heenen, Karsten Reuter·Jun 29, 2025SaveLearn
Insights into Ionic Diffusion in C-S-H Gel Pore from Molecular Dynamics Simulations: Spatial Distributions, Energy Barriers, and Structural DescriptorUnderstanding transport behavior in nanoconfined environments is critical to many natural and engineering systems, including cementitious materials, yet its molecular-level mechanisms remain poorly…Weiqiang Chen, Kai Gong·Jun 29, 2025SaveLearn
Classifying Hotspots Mutations for Biosimulation with Quantum Neural Networks and Variational Quantum EigensolverThe rapid expansion of biomolecular datasets presents significant challenges for computational biology. Quantum computing emerges as a promising solution to address these complexities. This study…Don Roosan, Rubayat Khan, Saif Nirzhor et al.·Jun 29, 2025SaveLearn
A Comparison of Relativistic Coupled Cluster and Equation of Motion Coupled Cluster Quadratic Response TheoryWe present the implementation of relativistic coupled cluster quadratic response theory (QR-CC), following our development of relativistic equation of motion coupled cluster quadratic response theory…Xiang Yuan, Loïc Halbert, Lucas Visscher et al.·Jun 28, 2025SaveLearn
Computing excited eigenstates using inexact Lanczos methods and tree tensor network statesTo understand the dynamics of quantum many-body systems, it is essential to study excited eigenstates. While tensor network states have become a standard tool for computing ground states in…Madhumita Rano, Henrik R. Larsson·Jun 27, 2025SaveLearn