Unveiling the Molecular Driving Forces of Pollutant Extraction by Hydrophobic Eutectic SolventsHydrophobic eutectic solvents (HES) are emerging as sustainable alternatives to conventional organic solvents for the extraction of molecular pollutants from water. Yet, their selectivity remains…S. Gomez, U. Ali, A. Muroni et al.·Apr 24, 2026SaveLearn
Performance of Quadrupole Mass Filter with Tapered and Flared GeometryThe performance of a quadrupole mass filter (QMF) is highly sensitive to deviations from ideal electrode geometry. In this work, we investigate the effect of small inward and outward tilting of…Anushree Dutta, Pintu Mandal, Nabanita Deb·Apr 24, 2026SaveLearn
Dynamically Corrected Bethe-Salpeter Equation Solver for Self-consistent GW Reference on the Matsubara Frequency AxisWe present a Bethe-Salpeter equation (BSE) solver based on a self-consistent GW reference evaluated on the Matsubara frequency axis, referred to as BSE@scGW. The self-consistent GW starting…Ming Wen, Gaurav Harsha, Dominika Zgid·Apr 24, 2026SaveLearn
Plasmon-Exciton Coupling and Dephasing in Hybrid Au Nanostructure/J-Aggregate SystemsThe coupling between propagating surface plasmon polaritons (SPPs) in Au nanostructures and the exciton transitions of cyanine dye J-aggregates has been examined using leakage radiation microscopy.…Janak Bhandari, Robert Catuto, Zhumin Zhang et al.·Apr 23, 2026SaveLearn
Molecular dynamics simulations of Nafion thin films at a platinum catalyst surface: Correlating structure with charging behaviourElectrocatalysis is greatly influenced by the local reaction environment, which is governed by the structure of the catalyst, the distribution of the electrolyte, and the local electric field. In…Dustin Vivod, Binny A. Davis, Tobias Binninger et al.·Apr 23, 2026SaveLearn
Engineering molecular potential energy surfaces using magnetic cavity quantum electrodynamicsWe investigate the effects of coupling a quantum-magnetic cavity field to molecules. Our high-precision auxiliary-field quantum Monte Carlo calculations capture the effect of the cavity field in the…Lukas Weber, Leonardo dos Anjos Cunha, Johannes Flick et al.·Apr 22, 2026SaveLearn
A Noble-Gas-Centered Coordinate for Within-Period Atomic Property TrendsWe introduce a single dimensionless landscape function J chem() = ( ) - 1, = (1+5)/2, on the noble-gas-centred coordinate = d/Lp ∈ [0,1),…Jonathan Washburn, Megan Simons, Elshad Allahyarov·Apr 22, 2026SaveLearn
Non-Equilibrium Dynamics of the Time-Dependent Excitonic Coupling in Fluorescent Protein DimersWe quantify the excitonic coupling in the homodimer of dimeric Venus fluorescent protein using a quantum-classical hybrid workflow. Employing a transition-density coupling formalism, we calculate $J…Robson Christie, Cerys Murray, Youngchan Kim et al.·Apr 22, 2026SaveLearn
Different perspectives on the exact factorization for photon-electron-nuclear systemsWe employ the exact factorization of a multi-component wavefunction to analyze the dynamics of interacting photons, electrons and nuclei. We consider physical situations emerging in the regime of…Claudia Magi, Peter Schuerger, David Lauvergnat et al.·Apr 22, 2026SaveLearn
How is a gas sensor poisoned by volatile methylsiloxanes?Volatile methyl siloxanes (VMSs), widely present in consumer and industrial products, have attracted increasing concerns due to their persistence, bioaccumulation behavior, and adverse health…Heng Liu, Bingxin Yang, Yiming Lu et al.·Apr 22, 2026SaveLearn
Chromatographic Peak Shape from a Stochastic-Diffusive Model with Multiple Retention Mechanisms: Analytic Time-Domain Expression and DerivativesA time-domain analytic expression for chromatographic peak shapes is derived within a stochastic-diffusive framework that incorporates axial diffusion (molecular and multipath/Eddy), finite initial…Hernán R. Sánchez·Apr 22, 2026SaveLearn
Chaos Gated Tunneling Drives Molecular Reactivity in Astrophysical EnvironmentsAccurate modeling of ion-molecule reaction networks is essential for understanding the chemical evolution of planetary ionospheres, particularly for giant planets where proton-transfer chains drive…Saptarshi G. Dastider, K. Prashant, P. Shruti et al.·Apr 22, 2026SaveLearn
VPT2 Calculations of Vibrational Energies of CH3COOC6H4COOH Done in Seconds on a Laptop Using a Machine Learned PotentialThe determination of quartic force fields for use in vibrational second-order perturbation (VPT2) calculations, currently available in numerous electronic structure packages, becomes very expensive…Saikiran Kotaru, Chen Qu, Apurba Nandi et al.·Apr 21, 2026SaveLearn
A Statistical-Mechanical Model for Dipolar Chain FormationDipolar fluids are known to exhibit complex self-assembly at low temperatures, yet a compact thermodynamic description of their aggregate statistics has remained elusive. Using molecular dynamics…Zhongqi Liang, Jesús Peréz-Ríos·Apr 21, 2026SaveLearn
Beyond the Virial Expansion: Microscopic Origins of Partial Molar Volumes in LiCl SolutionsAlthough electrolyte density measurements have been reported for over a century, employing them to obtain accurate partial molar volume (PMV) profiles as a function of salt concentration has remained…Chun-Ting Lin, Diganta Dasgupta, Tinglu Yang et al.·Apr 21, 2026SaveLearn
Magnetic coupling between nuclear motion and nuclear spins in moleculesAmong the possible types of magnetic dipole interactions in molecular systems, couplings between nuclear motion and the nuclear spin have probably received the least attention in molecular…Matthias Diez, Johannes K. Krondorfer, Albert Hirtenfelder et al.·Apr 21, 2026SaveLearn
Causality in Liquid Water as a Hallmark of Emergent Glassy DynamicsIn molecular liquids such as water, time-delayed influences between microscopic or mesoscopic variables are typically probed using time-correlation functions, which are symmetric under detailed…Leon Huet, Vittorio Del Tatto, Debarshi Banerjee et al.·Apr 21, 2026SaveLearn
Tailoring Attosecond Charge Migration in Native Molecular IonsAttosecond chemistry involves developing strategies to manipulate electronic coherent waves in molecules, which can influence the outcome of photoinduced reactions. While recent progress in this…Evan Munaro-Langloÿs, Franck Lépine, Victor Despré·Apr 21, 2026SaveLearn
A Chemical Space Perspective on Diastereomeric Barriers in Alkylperoxy-to-Hydroperoxyalkyl IsomerizationLow-temperature hydrocarbon autooxidation involves radical intermediates whose reactivity depends not only on the stereochemistry of the intermediates themselves, but also on that of the transient…Raghunathan Ramakrishnan·Apr 19, 2026SaveLearn
Predicting Solvation Free Energies of Molecules and Ions via First-Principles and Machine-Learning Molecular DynamicsThe solvation free energy (SFE) of molecules and ions is a fundamental property governing their solvation behavior and solubility. Molecular simulations offer a route to compute SFEs using alchemical…Junting Yu, Shuo-Hui Li, Ding Pan·Apr 18, 2026SaveLearn
Effective theory of quantum phases in the dipolar planar rotor chainIn this work, we develop a theoretical description of the collective behavior of interacting dipolar planar rotors by using time independent perturbation theory and a small angle quadratic…Estêvão V. B. de Oliveira, Muhammad Shaeer Moeed, Pierre-Nicholas Roy·Apr 18, 2026SaveLearn
Correlation-Converged Virtual Orbitals for Accurate and Efficient Quantum Molecular SimulationsDensity functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description…Qian Wang, Calvin Ku, Jyh-Pin Chou et al.·Apr 18, 2026SaveLearn
KinetiDiff: Docking-Guided Diffusion for De Novo ACVR1 Inhibitor Design in Fibrodysplasia Ossificans ProgressivaWe present KinetiDiff, a structure-based framework for de novo kinase inhibitor design that integrates a Geometry-Complete Diffusion Model with real-time AutoDock Vina gradient guidance. By injecting…Aaryan Patel·Apr 17, 2026SaveLearn
Spin-cavity interactions in relativistic Jahn-Teller systems under strong light-matter couplingWe extend our recent work on the cavity-modified spin Zeeman effect of an effective spin-1/2-system[J. Chem. Phys. 163, 174307 (2025)] to a relativistic Jahn-Teller scenario under strong light-matter…Eric W. Fischer, Michael Roemelt·Apr 17, 2026SaveLearn
Geminal wavefunction models in chemistryGeminal wavefunctions, introduced in the late 1950s, have long been recognized for their ability to compactly capture strong electron correlation. Despite their promise, they were historically…Pratiksha Gaikwad, Krisztina Zsigmond, Ramon Alain Miranda-Quintana·Apr 17, 2026SaveLearn