Reduced density matrix and cumulant approximations of quantum linear responseLinear response (LR) is an important tool in the computational chemist's toolbox. It is therefore no surprise that the emergence of quantum computers has led to a quantum version, quantum LR (qLR).…Theo Juncker von Buchwald, Erik Rosendahl Kjellgren, Jacob Kongsted et al.·Aug 10, 2025SaveLearn
ΔSCF Excitation Energies Up a Ladder of Ground-State Density FunctionalsDensity functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into the use of DFT for…Ethan Pollack, Rohan Maniar, John P. Perdew·Aug 10, 2025SaveLearn
Anisotropic Water Structure at Charged Interfaces Studied by Depth Resolved Vibrational SFG/DFG SpectroscopyThe molecular water structure at charged aqueous interfaces is shaped by interfacial electric fields, which can induce significant anisotropy in the molecular orientations extending over…Álvaro Diaz-Duque, Vasileios Balos, Martin Wolf et al.·Aug 9, 2025SaveLearn
Nuclear Angular Momentum Generation in Thermally Driven Chiral SystemsThe appearance of angular momentum in the nuclear motion of molecular systems lacking inversion symmetry under imposed thermal gradients presents a novel mechanism with potential implications for…Jichen Feng, Ethan Abraham, Joseph Subotnik et al.·Aug 8, 2025SaveLearn
Response Theory for Static and Dynamic Solvation of Ionic and Dipolar Solutes in WaterThe response of polar solvents to ions and polar molecules dictates many fundamental molecular processes. To understand such electrostatically-driven solvation processes, one ideally would probe the…Renjie Zhao, Richard C. Remsing, John D. Weeks·Aug 8, 2025SaveLearn
Low temperature jet spectra of (DFE)2, DFE-He, DFE-He2 and DFE in the 2210-3105 cm-1 region (DFE = 1,1 difluoroethylene)A pulsed supersonic slit jet expansion of a dilute mixture of 1,1 difluoroethylene (DFE) in helium is probed using a tunable infrared source to obtain spectra of (DFE)2, DFE-He, and DFE-He2. The DFE…A. J. Barclay, A. R. W. McKellar, A. Pietropolli Charmet et al.·Aug 8, 2025SaveLearn
Dynamics of Protonated Oxalate from Machine-Learned Simulations and Experiment: Infrared Signatures, Proton Transfer Dynamics and Tunneling SplittingsThe infrared spectroscopy and proton transfer dynamics together with the associated tunneling splittings for H/D-transfer in oxalate are investigated using a machine learning-based potential energy…Valerii Andreichev, Silvan Käser, Erica L. Bocanegra et al.·Aug 8, 2025SaveLearn
Mind the Gap: From Resolving Theoretical Foundations of Chiral(ity)-Induced Spin Selectivity to Pioneering Implementations in Quantum SensingThe chiral(ity)-induced spin selectivity (CISS) effect, where electrons passing through a chiral medium acquire significant spin-polarization at ambient temperatures, has been widely observed…Yan Xi Foo, Aisha Kermiche, Farhan T. Chowdhury et al.·Aug 7, 2025SaveLearn
The Mpemba Effect in Pure Water Has a Stochastic Origin. Experimental and Theoretical Resolution of the ParadoxThe "Mpemba effect" is the name given to the assertion that hot water freezes quicker than cold water1 or, in a modern and more general form, that the system that is initially more distant from its…Andrei A. Klimov, Alexei V. Finkelstein·Aug 7, 2025SaveLearn
The Anisotropic Interface Continuum Solvation Model and the Finite-Element Anisotropic Poisson SolverWe propose an anisotropic interfacial continuum solvation (AICS) model to simulate the distinct in-plane and out-of-plane dielectric constants of liquids near solid-liquid interfaces and their…Ziwei Chai, Sandra Luber·Aug 7, 2025SaveLearn
The Role of Counterions in the Assembly of Charged Virus-Like ShellsSynthetic virus-like particles (VLP), designed from simplified building blocks, can reduce the complexity of native viral proteins and be tailored for specific applications. Using molecular dynamics…Ya-Wen Hsiao, Magnus Hedström, Maxim G Ryadnov et al.·Aug 7, 2025SaveLearn
Interactive framework for techno-economic meta-analysis of marine hydrogen transportationAs a result of the wide span of uncertainties and input variables considered in recent peer-reviewed studies on hydrogen supply chains, consensus and generalized insight are hard to derive. This work…Lucas Hanssens, Maarten Houlleberghs, Karel Van Acker et al.·Aug 7, 2025SaveLearn
Best practices for nonadiabatic molecular dynamics simulationsNonadiabatic molecular dynamics simulations aim to describe the coupled electron-nuclear dynamics of molecules in excited electronic states. These simulations have been applied to understand a…Antonio Prlj, Jack T. Taylor, Jiří Janoš et al.·Aug 7, 2025SaveLearn
Variational free complement method with Gaussian complementsThe complement functions in the free complement (FC) method are constructed by decontracting the Gaussian expansions of the Slater functions formed by the initial wavefunction and the g functions.…Cong Wang·Aug 6, 2025SaveLearn
Benchmarking electronic-structure methods for the description of dark transitions in carbonyls at and beyond the Franck-Condon pointHerein, we propose a comprehensive benchmark of electronic-structure methods to describe dark transitions, that is, transitions to excited electronic states characterized by a near-zero oscillator…Jasmine Bone, Javier Carmona-García, Daniel Hollas et al.·Aug 6, 2025SaveLearn
Constructing Generalized Sample Transition Probabilities with Biased SimulationsIn molecular dynamics (MD) simulations, accessing transition probabilities between states is crucial for understanding kinetic information, such as reaction paths and rates. However, standard MD…Yanbin Wang, Jakub Rydzewski, Ming Chen·Aug 6, 2025SaveLearn
MARTINI-based force fields for predicting gas separation performances of MOF/polymer compositesMOF/polymer composites have been widely investigated in the past decade for gas separation applications. However, the impact of MOF nanoparticle morphology and size in gas separation have not yet…Cecilia M. S. Alvares, Rocio Semino·Aug 6, 2025SaveLearn
H2O and CO2 sorption in ion exchange sorbents: distinct interactions in amine versus quaternary ammonium materialsThis study investigates the H2O and CO2 sorption behavior of two ion exchange sorbents: a primary amine and a permanently charged strong base quaternary ammonium (QA) with (bi)carbonate…Golnaz Najaf Tomaraei, Sierra Binney, Ryan Stratton et al.·Aug 5, 2025SaveLearn
FlowBack-Adjoint: Physics-Aware and Energy-Guided Conditional Flow-Matching for All-Atom Protein BackmappingCoarse-grained (CG) molecular models of proteins can substantially increase the time and length scales accessible to molecular dynamics simulations of proteins, but recovery of accurate all-atom (AA)…Alex Berlaga, Michael S. Jones, Andrew L. Ferguson·Aug 5, 2025SaveLearn
Molecular dynamics of ice-active solutions at ice-water interfacesSmall molecules that interact strongly with water were the subject of this molecular dynamics (MD) study. These solutes include a cryoprotectant (DMSO), a polyalcohol [CH2(OH)2], carboxylic…Benjamin M. Harless, Jasmine K. Sindelar, J. Daniel Gezelter·Aug 5, 2025SaveLearn
Is the Electron Hydrated Through Covalent Sharing?The hydrated electron (eaq-), a key species in radiation chemistry, is traditionally modeled as an interior electron confined within a solvent cavity and stabilized by electrostatic…Y. Sajeev·Aug 5, 2025SaveLearn
Pseudo-grand canonical molecular dynamics via volumetrically controlled osmotic pressureMolecular dynamics simulations are typically constrained to have a fixed number of particles, which limits our capability to simulate chemical and physical processes where the composition of the…Blake I. Armstrong, Aaron D. Copeland, Davide Donadio et al.·Aug 5, 2025SaveLearn
Endpoint slippage analysis in the presence of impedance rise and loss of active materialThe endpoint slippage analysis can be used to quantify the reduction and oxidation side-reactions occurring in rechargeable batteries. Application of this technique often disregards the interference…Marco-Tulio F. Rodrigues·Aug 4, 2025SaveLearn
Open Molecular Crystals 2025 (OMC25) Dataset and ModelsThe development of accurate and efficient machine learning models for predicting the structure and properties of molecular crystals has been hindered by the scarcity of publicly available datasets of…Vahe Gharakhanyan, Luis Barroso-Luque, Yi Yang et al.·Aug 4, 2025SaveLearn
Neural Scaling Laws Surpass Chemical Accuracy for the Many-Electron Schr\"odinger EquationWe demonstrate, for the first time, that neural scaling laws can deliver near-exact solutions to the many-electron Schr\"odinger equation across a broad range of realistic molecules. This progress is…Du Jiang, Xuelan Wen, Yixiao Chen et al.·Aug 4, 2025SaveLearn