Unravelling the unique kinetic interactions between N2O and unsaturated hydrocarbonsThe interaction between unsaturated hydrocarbons and N2O has attracted considerable attention in recent years due to their important roles as potential propellants for advanced propulsion systems…Hongqing Wu, Guojie Liang, Tianzhou Jiang et al.·Sep 2, 2025SaveLearn
BioMD: All-atom Generative Model for Biomolecular Dynamics SimulationMolecular dynamics (MD) simulations are essential tools in computational chemistry and drug discovery, offering crucial insights into dynamic molecular behavior. However, their utility is…Bin Feng, Jiying Zhang, Xinni Zhang et al.·Sep 2, 2025SaveLearn
Membrane-Electrode Assemblies for Electrochemical Reduction of CO2 to Ethylene: Design for Minimal Energy ConsumptionMembrane-electrode-assembly (MEA) cells with copper (Cu) cathodes show strong potential for electrochemical CO2 reduction to ethylene (C2H4), but achieving high C2H4 selectivity remains a challenge…Tugrul Y. Ertugrul, Woong Choi, Adam Z. Weber et al.·Sep 1, 2025SaveLearn
Perturbatively corrected ring-polymer instanton rate theory rigorously captures anharmonicity and deep tunnelingIn this paper, we derive a perturbatively-corrected instanton rate theory in the ring-polymer framework (RPI+PC), which significantly enhances the accuracy of instanton theory by using third and…Jindra Dušek, Joseph E. Lawrence, Jeremy O. Richardson·Sep 1, 2025SaveLearn
Energy Efficiency of Hydrocarbon Isomer Separation via Levi-Blow Mechanism: Benchmarking Against Conventional MethodsSeparation of hydrocarbon isomers with closely matched physicochemical properties remains an energetically demanding challenge in the petrochemical refineries. This study presents a comparative…Shubhadeep Nag, Yashonath Subramanian·Sep 1, 2025SaveLearn
Suitability of ReaxFF potential for MD modelling of lithium across low and high temperaturesModeling lithium's atomic-scale behavior is critical for its roles in plasma-facing fusion components and lithium-ion batteries, yet it remains challenging across phase regimes. This study benchmarks…Predrag S. Krstic, Swarit Dwivedi, Adri C. T. van Duin et al.·Aug 31, 2025SaveLearn
Multi-Orbital Charge Transfer into Nonplanar Cycloarenes Revealed with CO-Functionalized TipsOn-surface synthesis has allowed for the tuneable preparation of numerous molecular systems with variable properties. Recently, we demonstrated the highly selective synthesis of kekulene (>99%) on…Anja Haags, Alexander Reichmann, Zilin Ruan et al.·Aug 31, 2025SaveLearn
Effective approximations for Hartree-Fock exchange potentialThe Hartree-Fock exchange potential is fundamental for capturing quantum mechanical exchange effects but faces critical challenges in large-scale applications due to its nonlocal and computationally…Fei Xu·Aug 31, 2025SaveLearn
NMR-Solver: Automated Structure Elucidation via Large-Scale Spectral Matching and Physics-Guided Fragment OptimizationNuclear Magnetic Resonance (NMR) spectroscopy is one of the most powerful and widely used tools for molecular structure elucidation in organic chemistry. However, the interpretation of NMR spectra to…Yongqi Jin, Jun-Jie Wang, Fanjie Xu et al.·Aug 30, 2025SaveLearn
Geometric phase-induced nuclear quantum interference is robust against quantum dissipationOne of the intriguing effects due to conical intersections is the geometric phase, manifested as destructive quantum interference in the nuclear probability distribution. However, whether such…Xiang Li, Bing Gu·Aug 30, 2025SaveLearn
A Further Comparison of MPS and TTNS for Nonadiabatic Dynamics of Exciton DissociationTensor networks, such as matrix product states (MPS) and tree tensor network states (TTNS), are powerful ans\"atze for simulating quantum dynamics. While both ans\"atze are theoretically exact in the…Weitang Li, Jiajun Ren, Jun Yan·Aug 30, 2025SaveLearn
Rectification of Vibrational Energy Transfer in Driven Chiral MoleculesWe show that the combination of molecular chirality and phase-controlled driving can lead to rectification of vibrational energy transfer. We demonstrate this effect using classical models of (1) a…Jichen Feng, Ethan Abraham, Joseph E. Subotnik et al.·Aug 30, 2025SaveLearn
Insights into the Structure and Dynamics of Water at Co3O4(001) Using a High-Dimensional Neural Network PotentialCo3O4 is an important catalyst for the oxidation of organic molecules in the liquid phase. Still, understanding the atomistic details of Co3O4-water interfaces under operando conditions…Amir Omranpour, Jörg Behler·Aug 30, 2025SaveLearn
The Effect of Aqueous Medium on Nucleobase Shape Resonances: Insights from MicrosolvationWe have studied the effect of microhydration on the shape resonances of uracil nucleobase. The resonance parameters were determined using the resonance via Pad\'e approach along with the efficient…Jishnu Narayanan, Divya Tripathi, Idan Haritan et al.·Aug 29, 2025SaveLearn
Intramolecular Singlet Fission Through a Coherently Coupled Excimer-like IntermediateSinglet Fission (SF) into two triplets offers exciting avenues for high-efficiency photovoltaics and optically initializable qubits. While the chemical space of SF chromophores is ever-expanding, the…Sanjoy Patra, Atandrita Bhattacharyya, Ch. Mudasar Hussain et al.·Aug 29, 2025SaveLearn
Convex Hartree-Fock theory: A simple framework for ground state conical intersectionsAccurate modeling of conical intersections is crucial in nonadiabatic molecular dynamics, as these features govern processes such as radiationless transitions and photochemical reactions.…Federico Rossi, Henrik Koch·Aug 29, 2025SaveLearn
Hybrid Quantum-Classical Simulations of Graphene Analogues: Adsorption Energetics Beyond DFTUnderstanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their…Archith Rayabharam, N. R. Aluru·Aug 29, 2025SaveLearn
Intermolecular Interactions between Polyethylene, Water, and Potential Antistatic and Slip Additives: a Molecular Dynamics StudyAdditives are essential to enhance or modify the properties of plastics for target applications. However, finding appropriate additives may be challenging, since we lack knowledge on their…María del Mar Cammarata, R. Martín Negri, Rocio Semino·Aug 28, 2025SaveLearn
Representative Random Sampling of Chemical SpaceThe overwhelming majority of molecules remains unexplored. This is mostly due to the sheer number of them, which prohibits any enumeration of chemical space, the set of all such molecules. In…Diego J. Monterrubio-Chanca, Guido Falk von Rudorff·Aug 28, 2025SaveLearn
Radial asymmetry in quadrupole mass filters: stability, multipole fields and resolution enhancementThis study examines the effects of radial asymmetry in a linear quadrupole mass filter with circular rods, introduced either by a change in electrode radii or by displacement of a diametrically…Sukanya Jana, Snigdha Bose, Sayel Chakraborty et al.·Aug 28, 2025SaveLearn
Molecular Machine Learning in Chemical Process DesignWe present a perspective on molecular machine learning (ML) in the field of chemical process engineering. Recently, molecular ML has demonstrated great potential in (i) providing highly accurate…Jan G. Rittig, Manuel Dahmen, Martin Grohe et al.·Aug 28, 2025SaveLearn
Towards Balanced Description of Ground and Excited States with Transcorrelated F12 MethodsBy correlating only the 1-particle states occupied in the reference determinant the conventional design for the single-reference R12/F12 explicitly-correlated methods biases them towards the ground…Conner Masteran, Bimal Gaudel, Edward F. Valeev·Aug 27, 2025SaveLearn
CHEMSMART: Chemistry Simulation and Modeling Automation Toolkit for High-Efficiency Computational Chemistry WorkflowsCHEMSMART (Chemistry Simulation and Modeling Automation Toolkit) is an open-source, Python-based framework designed to streamline quantum chemistry workflows for homogeneous catalysis and molecular…Xinglong Zhang, Huiwen Tan, Jingyi Liu et al.·Aug 27, 2025SaveLearn
A Bottom-Up Field-Theoretic Framework via Hierarchical Coarse-Graining: Generalized Mode TheoryMultiscale simulations facilitate the efficient exploration of large spatiotemporal scales in chemical and physical systems, yet particle-based simulations become prohibitively expensive at time and…Jaehyeok Jin, Yining Han, Gregory A. Voth·Aug 27, 2025SaveLearn
Migration as a Probe: A Generalizable Benchmark Framework for Specialist vs. Generalist Machine-Learned Force FieldsMachine-learned force fields (MLFFs), especially pre-trained foundation models, are transforming computational materials science by enabling ab initio-level accuracy at molecular dynamics scales. Yet…Yi Cao, Paulette Clancy·Aug 27, 2025SaveLearn