Harnessing dressed time-dependent density functional theory for the non-perturbative regime: Electron dynamics with double excitationsRecent progress has been made in capturing spectral features of electronic states of double-excitation character in time-dependent density functional theory (TDDFT) through a frequency-dependent…Dhyey Ray, Anna Baranova, Davood B. Dar et al.·Oct 20, 2025SaveLearn
Ionic current rectification under concentration gradients and its application in evaluating surface charge properties of microporesIonic current rectification (ICR) induced by electroosmotic flow (EOF) under concentration gradients can find many applications in micro/nanofluidic sensing and ionic circuits. Here, we focused on…Long Ma, Hongwen Zhang, Bowen Ai et al.·Oct 20, 2025SaveLearn
Modulation of Memristive Characteristics by Dynamic Nanoprecipitation inside Conical NanoporesNanofluidic memristors have demonstrated great potential for neuromorphic system applications with the advantages of low energy consumption and excellent biocompatibility. Here, an effective way is…Zhe Liu, Hongwen Zhang, Di Liu et al.·Oct 20, 2025SaveLearn
Kinetic and Thermodynamic Descriptions of Open Systems of Complex Chemical Reactions with Multiple ScalesThe general theory of a complex system of nonlinear chemical reactions is a primary language of chemistry that includes chemical engineering and cellular biochemistry. Its significance as an…Liu Hong, Hong Qian·Oct 20, 2025SaveLearn
System-Bath Modeling in Vibrational Spectroscopy via Molecular Dynamics: A Machine Learning Framework for Hierarchical Equations of Motion (HEOM)Molecular vibrations in solutions, especially OH stretching and bending in water, drive ultrafast energy relaxation and dephasing in chemical and biological systems. We present a machine learning…Kwanghee Park, Ju-Yeon Jo, Yoshitaka Tanimura·Oct 20, 2025SaveLearn
Ultrafast optical modulation of vibrational strong coupling in ReCl(CO)3(2,2-bipyridine)Polaritons - hybrid light-matter states formed from the strong coupling of a bright molecular transition with a confined photonic mode - may offer new opportunities for optical control of molecular…Liying Chen, Alexander M. McKillop, Ashley P. Fidler et al.·Oct 20, 2025SaveLearn
Space charge and ion transport in aerosol neutralization: Toward a concentration-dependent alternative to the Nit productIn this study, we quantify how charged particle concentration affects the neutralization rate of aerosol particles, focusing on the role of ion dynamics shaped by internal electric fields arising…Kunal. Ghosh, Gargi Sengupta, Rukhsar Parveen et al.·Oct 19, 2025SaveLearn
Tuning laser-induced optical breakdown and cavitation through the ionic environment in aqueous mediaLaser-induced cavitation in liquids originates from optical breakdown processes that depend sensitively on both laser-plasma dynamics and the chemical microenvironment of the solvent. Herein, we…Junhao Cai, Yuhan Li, Yunqiao Liu et al.·Oct 17, 2025SaveLearn
High-entropy perovskites as new photocatalysts for cocatalyst-free water splittingThe photocatalytic water-splitting process is thermodynamically challenging and requires catalysts with suitable band structures, as well as the presence of supporting cocatalysts. By considering the…Ho Truong Nam Hai, Makoto Arita, Kaveh Edalati·Oct 17, 2025SaveLearn
Numerical Integration of Slater Basis Functions Over Prolate Spheroidal GridsSlater basis functions have desirable properties that can improve electronic structure simulations, but improved numerical integration methods are needed. This work builds upon the SlaterGPU library…Alexander Stark, Nathan Meier, Jeffrey Hatch et al.·Oct 17, 2025SaveLearn
Thermodynamically Consistent Incorporation of the Langmuir Adsorption Model into Compressible Fluctuating HydrodynamicsFor a gas-solid interfacial system where chemical species undergo reversible adsorption, we develop a mesoscopic stochastic modeling method that simulates both gas-phase hydrodynamics and surface…Hyun Tae Jung, Hyungjun Kim, Alejandro L. Garcia et al.·Oct 17, 2025SaveLearn
Helical orbitals in electrical uni-directional molecular motorsThe generation of unidirectional motion has been a long-standing challenge in engineering of molecular motors. Here, a mechanism driving the rotation is presented based on electron current through…Štěpán Marek, Wulf Wulfhekel, Ferdinand Evers et al.·Oct 16, 2025SaveLearn
Herman-Kluk-Like Semi-Classical Initial-Value Representation for Boltzmann OperatorThe coherent-state initial-value representation (IVR) for the semi-classical real-time propagator of a quantum system, developed by Herman and Kluk (HK), is widely used in computational studies of…Binhao Wang, Fan Yang, Chen Xu et al.·Oct 16, 2025SaveLearn
The predictive power of the calculated line lists of carbon monoxideThe ability of our semi-empirical irregular dipole-moment functions (2022) and (2025) to predict the intensities of the yet unobserved lines, as well as to describe the observed ones not used in the…E. S. Medvedev, V. G. Ushakov·Oct 16, 2025SaveLearn
Shadow Molecular Dynamics for Flexible Multipole ModelsShadow molecular dynamics provide an efficient and stable atomistic simulation framework for flexible charge models with long-range electrostatic interactions. While previous implementations have…Rae A. Corrigan Grove, Robert Stanton, Michael E. Wall et al.·Oct 15, 2025SaveLearn
Quantized Skeletal Learning (QSL): A Differentiable Programming Approach for Skeletal Reduction of Chemical MechanismsThis paper presents a data-driven approach, referred to as Quantized Skeletal Learning (QSL), for generating skeletal mechanisms. The approach has two key components: (1) a weight vector that can be…Opeoluwa Owoyele·Oct 15, 2025SaveLearn
Nano-electronvolt Fourier-limited transition of a single surface-adsorbed moleculeHigh-resolution spectroscopy allows one to probe weak interactions and to detect subtle phenomena. While such measurements are routinely performed on atoms and molecules in the gas phase,…Masoud Mirzaei, Alexey Shkarin, Burak Gurlek et al.·Oct 15, 2025SaveLearn
SimPoly: Simulation of Polymers with Machine Learning Force Fields Derived from First PrinciplesPolymers are a versatile class of materials with widespread industrial applications. Advanced computational tools could revolutionize their design, but their complex, multi-scale nature poses…Gregor N. C. Simm, Jean Hélie, Hannes Schulz et al.·Oct 15, 2025SaveLearn
Isomer effects on neutral-loss dissociation channels of nitrogen-substituted PAH dicationsWe investigate two nitrogen-containing isomers of polycyclic aromatic hydrocarbons (PAHs), quinoline (Q) and isoquinoline (IQ), of composition C9H7N in collisions with 7~keV O+ and 48~keV…Sumit Srivastav, Sylvain Maclot, Alicja Domaracka et al.·Oct 15, 2025SaveLearn
Investigation of Cathode Electrolyte Interphase Formation via Coupling Liquid Electrochemical TEM and GC/MSA deeper understanding of the cathode electrolyte interphase (CEI) formation mechanism is essential to elucidate battery degradation. Here, we combine Liquid Electrochemical Transmission Electron…Kevyn Gallegos-Moncayo, Josephine Rezkallah, Justine Jean et al.·Oct 14, 2025SaveLearn
Kinetic modelling of the CO2 capture and utilisation on NiRu-Ca/Al dual function material via parameter estimationThis study presents a detailed, open-source kinetic modelling computational framework for CO2 capture and utilisation using a newly formulated dual-function material (DFM) comprising 15 wt% Ni, 1 wt%…Meshkat Dolat, Andrew David Wright, Soudabeh Bahrami Gharamaleki et al.·Oct 14, 2025SaveLearn
Time-resolved solvation dynamics of Li+, Na+ and K+ ions in liquid helium nanodropletsIn 2023, ultrafast pump-probe spectrocopy was used to record the solvation dynamics of a single Na+ ion in a liquid helium droplet, atom-by-atom and with femtosecond time resolution [Albrechtsen…Jeppe K. Christensen, Simon H. Albrechtsen, Christian E. Petersen et al.·Oct 14, 2025SaveLearn
Quantum Mechanical Analysis of Neutron Wavefunction Overlap and Nuclear Interaction Probability with Carborane Cage (10B10) in Boron Neutron Capture TherapyBoron neutron capture therapy (BNCT) leverages the nuclear reaction between thermal neutrons and boron-10 (B-10) atoms to induce selective tumor cell death. The spatial and quantum mechanical overlap…Hung-Te Henry Su, Chih-Hsueh Lin, Po-Han Lee·Oct 14, 2025SaveLearn
Enhancing Diffusion-Based Sampling with Molecular Collective VariablesDiffusion-based samplers learn to sample complex, high-dimensional distributions using energies or log densities alone, without training data. Yet, they remain impractical for molecular sampling…Juno Nam, Bálint Máté, Artur P. Toshev et al.·Oct 13, 2025SaveLearn
Marcus Theory and The Condon Approximation Revisited I: E-SHAKE and Seam SamplingMarcus theory is the workhorse of theoretical chemistry for predicting the rates of charge and energy transfer. Marcus theory overwhelmingly agrees with experiment -- both in terms of electron…D. Vale Cofer-Shabica, Jennifer R. DeRosa, Joseph E. Subotnik·Oct 13, 2025SaveLearn