Two-Mode Floquet Fewest Switches Surface Hopping for Nonadiabatic Dynamics Driven by Two-Frequency Laser FieldsTwo-frequency (two-color) laser fields provide a powerful and flexible means for steering molecular dynamics. However, quantitatively reliable and scalable theoretical tools for simulating…Jiayue Han, Vahid Mosallanejad, Ruihao Bi et al.·Jan 7, 2026SaveLearn
Scalable Machine Learning Force Fields for Macromolecular Systems Through Long-Range Aware Message PassingMachine learning force fields (MLFFs) have revolutionized molecular simulations by providing quantum mechanical accuracy at the speed of molecular mechanical computations. However, a fundamental…Chu Wang, Lin Huang, Xinran Wei et al.·Jan 7, 2026SaveLearn
Mechanistic Insights into Chemical Exchange during the Signal Amplification by Reversible Exchange Sensitization of PyruvateSignal amplification by reversible exchange (SABRE) is a nuclear spin hyperpolarization technique in which the transient interaction of parahydrogen (pH2) and a target substrate with an iridium…Charbel D. Assaf, Vladimir V. Zhivonitko, Amaia Vicario et al.·Jan 7, 2026SaveLearn
Unraveling Structure-Performance Trade-offs in Porous Transport Layers for PEM Water ElectrolysisScalable hydrogen production using proton exchange membrane water electrolyzers depends on overcoming efficiency losses arising from coupled multiphase, multicomponent transport and interfacial…Navneet Goswami, Sergio Diaz Abad, Jacob S. Spendelow et al.·Jan 6, 2026SaveLearn
Effective Hamiltonian based DNP Sequence OptimizationDynamic nuclear polarization (DNP) enhances the intensity of NMR signals by transferring polarization from electron spins to nuclei via microwave irradiation. Pulsed DNP methods offer more control on…Lorenzo Niccoli, Gian-Marco Camenisch, Matías Chávez et al.·Jan 6, 2026SaveLearn
Musical Molecules: Sonifying the IR Spectra and Modeling Intramolecular Vibrational Energy Redistribution of Small MoleculesThis work explores how small molecules sound. Infrared (IR) spectra of HCl, H2O, NH3, and acetone are mapped into the audible range using a simple anharmonic oscillator model and NIST vibrational…Sophia H. Kim, Eric J. Heller·Jan 6, 2026SaveLearn
Ultrafast cation-dication dynamics in ammonia borane: H-migration to roaming H2 and reduced H3+ formation under strong-field ionizationWe report a femtosecond time-resolved strong-field study of ammonia borane (AB, BH3NH3) following both single and double ionization, revealing ultrafast fragmentation dynamics and hydrogen release.…Sung Kwon, Naga Krishnakanth Katturi, Bruno I. Moreno et al.·Jan 5, 2026SaveLearn
A Length-Gauge Origin-Invariant Approach to Vibrational Circular Dichroism Spectra without Gauge-Including Atomic OrbitalsWe have extended the origin-invariant length gauge (LG(OI)) approach -- originally developed by Caricato and co-workers for optical rotation (OR) and electronic circular dichroism (ECD) -- to…Brendan M. Shumberger, James R. Cheeseman, Marco Caricato et al.·Jan 5, 2026SaveLearn
Coupling between thermochemical contributions of subvalence correlation and of higher-order post-CCSD(T) correlation effects -- a step toward `W5 theory'We consider the thermochemical impact of post-CCSD(T) contributions to the total atomization energy (TAE, the sum of all bond energies) of first- and second-row molecules, and specifically their…Aditya Barman, Gregory H. Jones, Kaila E. Weflen et al.·Jan 5, 2026SaveLearn
Modeling the emission spectra of polycyclic aromatic hydrocarbons by recurrent fluorescenceRecurrent fluorescence (RF) is an important relaxation mechanism in polycyclic aromatic hydrocarbons (PAHs), which could stabilize them and contribute to the production of aromatic infrared bands…Damien Borja, Florent Calvo, Pascal Parneix et al.·Jan 5, 2026SaveLearn
Accurate Helium-Benzene Potential: from CCSD(T) to Gaussian Process RegressionThe accurate modeling of non-covalent interactions between helium and graphitic materials is important for understanding quantum phenomena in reduced dimensions, with the helium-benzene complex…Shahzad Akram, Sutirtha Paul, Collin Kovacs et al.·Jan 5, 2026SaveLearn
Simulation of Radiation Chemistry by a One-Shot Hybrid Continuum / Monte Carlo MethodUnderstanding the spatio-temporal evolution of radiolytic species created by high-energy electrons in water underpins key applications from radiotherapy and nuclear safety to environmental processing…Charlie Fynn Perkins, Marcus Webb, Fred J. Currell·Jan 5, 2026SaveLearn
Liquid-vapor critical behavior of the TIP4P/2005 water model: effects of NaCl solutes and hydrophobic confinementThe liquid-vapor critical behavior of water is strongly influenced by both ionic solutes and confinement. Molecular dynamics simulations of aqueous NaCl solutions using the TIP4P/2005 water model and…Mayank Sharma, Peter Virnau·Jan 5, 2026SaveLearn
Theoretical Study of C36 and O@C36 Fullerene Isomers with (C1, C2, Cs, D2, D3h) symmetries: Geometry Optimization, Electrical Properties and Spectroscopic AnalysisIn this study, we conducted a theoretical analysis of specific C36 and O@C36 Fullerene isomers, namely those with (D3h, C1, Cs, C2, D2) symmetries, in the gaseous phase using the DFT method at…Fouad Aljneed, Nabil Joudieh, Issam Aljghami et al.·Jan 5, 2026SaveLearn
Robust and fragile quantum effects in the transfer kinetics of delocalized excitons between B850 units of LH2 complexesAggregates of light harvesting 2 (LH2) complexes form the major exciton-relaying domain in the photosynthetic unit of purple bacteria. Application of a generalized master equation to pairs of the…Seogjoo J. Jang·Jan 5, 2026SaveLearn
Effects of Edge Atoms and Channel Width on Charge Storage in Nanoporous Carbon SupercapacitorsThe amorphous structure of nanoporous carbon electrodes in supercapacitors complicates the establishment of clear links between electrode geometry and capacitance. In this work, we examine how…Koushik Sarkar, Muhammad Anisuzzaman Talukder·Jan 4, 2026SaveLearn
Surface energetics of wurtzite and sphalerite polymorphs of zinc sulfide and implications for their formation in natureSurface energetics of zinc sulfide nanoparticles determines their structure, properties, and occurrence. Using a combination of experimental techniques, we investigated the thermodynamics of the two…Tamilarasan Subramani, Kristina Lilova, Megan Householder et al.·Jan 4, 2026SaveLearn
Ion Clustering Regulated by Extreme Nanoconfinement Enables Mechanosensitive NanochannelsMechanosensitive ion nanochannels regulate transport by undergoing conformational changes within nanopores. However, achieving precise control over these conformational states remains a major…Ke Zhou·Jan 3, 2026SaveLearn
Clarifying NH2 + O(3P) Reaction Dynamics: A Full-Dimensional MRCI, Machine-Learned PES Unravels High-Temperature KineticsThe NH2 + O reaction represents a critical oxidation pathway in ammonia and hydrazine combustion, yet significant discrepancies persist in reported kinetics. Here, we generate a full-dimensional…Ying Xing, Weijie Hua, Junxiang Zuo·Jan 3, 2026SaveLearn
AI-Guided Discovery of Novel Ionic Liquid Solvents for Industrial CO2 CaptureWe present an AI-driven approach to discover compounds with optimal properties for CO2 capture from flue gas-refinery emissions' primary source. Focusing on ionic liquids (ILs) as alternatives to…Davide Garbelotto, Alexander Lobo, Urvi Awasthi et al.·Jan 2, 2026SaveLearn
Co-doping of silicate bioceramics as a potential strategy to further enhance mono-doping consequencesSilicate bioceramics have attracted significant attention in medical applications, particularly in hard tissue regeneration, because of their controllable chemical, physical, and biological…Sohrab Mofakhami, Erfan Salahinejad·Jan 2, 2026SaveLearn
AceFF: A State-of-the-Art Machine Learning Potential for Small MoleculesWe introduce AceFF, a pre-trained machine learning interatomic potential (MLIP) optimized for small molecule drug discovery. While MLIPs have emerged as efficient alternatives to Density Functional…Stephen E. Farr, Stefan Doerr, Antonio Mirarchi et al.·Jan 2, 2026SaveLearn
Interpretable Machine Learning for Quantum-Informed Property Predictions in Artificial Sensing MaterialsDigital sensing faces challenges in developing sustainable methods to extend the applicability of customized e-noses to complex body odor volatilome (BOV). To address this challenge, we developed…Li Chen, Leonardo Medrano Sandonas, Shirong Huang et al.·Jan 1, 2026SaveLearn
Hidden long-range correlations in the ion distribution at the graphite / [bmim][NTf2] electrified interfaceA capacitor consisting of the [bmim][NTf2] ionic liquid (IL) confined in between planar graphite electrodes has been investigated by molecular dynamics based on an all-atom, unpolarizable force…Diego Veloza-Diaz, Robinson Cortes-Huerto, Pietro Ballone et al.·Dec 31, 2025SaveLearn
Panchromatic Absorbing Materials: Molecular Design and Challenges in Photovoltaic ApplicationsPanchromatic absorbing materials are widely regarded as a key strategy for enhancing solar energy utilization and photocurrent generation. However, in artificial molecular systems, broadening the…Hsien-Hsin Chou·Dec 31, 2025SaveLearn