Conical Intersections Enable Ultrafast Molecular Spin Control in a Chromium ComplexMolecular spintronics seeks to control spin states in single molecules for ultrafast switching and efficient information processing. Transition metal complexes are promising candidates for such…Zihui Liu, Junhua Zhou, Tianrui Chen et al.·Jun 30, 2026SaveLearn
Visualizing the Hidden Architecture of Molecular Films with Phase-Resolved Rotational SFG MicroscopyThe highly variable physico-chemical properties of thin molecular films play an essential role in numerous research fields ranging from biophysics to the fabrication of functional devices such as…Ben John, Tuhin Khan, Nasim Mirzajani et al.·Jun 30, 2026SaveLearn
Contrastive Regularization of Machine Learning PotentialsMachine learning interatomic potentials are trained to predict energies and forces but built to be sampled: their purpose is to drive molecular simulations whose observables average over the…Dimitrios Tzivrailis, Georgios Sotiropoulos, Alberto Rosso et al.·Jun 30, 2026SaveLearn
An Additive Reference Correction Scheme for the Transcorrelated MethodWe introduce an additive reference correction for the transcorrelated (TC) method and its three-body mean-field approximation (xTC), to improve energy differences computed in small orbital basis…Johannes Hauskrecht, Kristoffer Simula, Yifan Cheng et al.·Jun 30, 2026SaveLearn
A harmonically-coupled-anharmonic-oscillator approach for polyatomic chemistry modeling in DSMCAtmospheric entry processes are characterized by high-enthalpy gas flows in strong thermo-chemical non-equilibrium. Accurate simulations of such conditions remain challenging due to the extreme…Simone Lauterbach, Franziska Tuttas, Marcel Pfeiffer·Jun 30, 2026SaveLearn
A unified formalism for collinear and non-collinear approaches in the four-component Dirac-Kohn-Sham theory based on G-spinorsNon-collinear density functional theories were developed to extend the use of established collinear exchange-correlation functionals to systems with unpaired electrons in the presence of significant…Giulia Gamboni, Loriano Storchi, Paola Belanzoni et al.·Jun 30, 2026SaveLearn
Toward a local manipulation of DNA by quantum fieldsHydrogen bonds are the fundamental backbone for deoxyribo-nucleic acid (DNA) stability. In this letter we propose a new strategy based on plasmonic cavities to perform a local manipulation of…Tommaso Cenci, Riccardo Alessandro, Enrico Ronca·Jun 30, 2026SaveLearn
Two Protons, Two Positrons, and Four Electrons: Covalent Bond with van der Waals CharacteristicsClassifying interactions is key in the physical sciences, and bonding mechanisms in matter-antimatter systems remain particularly enigmatic. Here we focus on a paradigmatic example of positronium…Jorge Charry, Alexandre Tkatchenko·Jun 30, 2026SaveLearn
Intermolecular Interactions of Large Systems: Boron Nitrides, Acenes, and CoronenesIn a recent contribution [Fishman, V.; Lesiuk, M.; Martin, J.M.L.; Boese, A.D., J. Chem. Theory Comput. 2025, 21, 2311-2324], we introduced another angle at benchmarking non-covalent interactions by…Vladimir Fishman, Jan M. L. Martin, A. Daniel Boese·Jun 30, 2026SaveLearn
ElemeNet: Multiscale Molecular Machine Learning with Uncertainty Quantification Across the Periodic TableAdvances in deep learning architectures and representations have enabled ML-driven chemical property prediction, but state-of-the-art (SOTA) models have remained largely confined to independent…Jacob W. Toney, Samir Darouich, Yiran Wang et al.·Jun 29, 2026SaveLearn
Extension of openCOSMO-RS Into a Full Open-Source Equation of State: Implementation, Parameterization, and BenchmarkingThe COSMO-SAC-Phi model developed by Soares et al. extends the COSMO-SAC activity-coefficient framework into a full equation of state by explicitly accounting for pressure effects. In this approach,…Jan Markgraf, D. G. Lisboa Girardi, Irina Smirnova et al.·Jun 29, 2026SaveLearn
Size Effects in the Strong-Field Ionization and Dissociation Dynamics of (H2O)n (n=1-4)The size-dependent strong-field ionization and dissociation dynamics of (H2O)n (n=1-4) are investigated using real-time time-dependent density functional theory (RT-TDDFT) coupled to Ehrenfest…Chen Jiang, Cody L. Cavington, Kalman Varga·Jun 29, 2026SaveLearn
How is Water released in Hydrogen-Based Metal Oxide Reduction? Unraveling the Kinetic Bottleneck in Sustainable Metal ProductionHydrogen-based direct reduction of metal oxides is a ubiquitous solid-gas redox process central to geophysics, sustainable metallurgy, redox energy cycles and catalysis. During this process, hydrogen…Zhaoxi Chen, Yulu He, Zhuoran Yao et al.·Jun 29, 2026SaveLearn
Thermal Fundamental Gap Predictions in DFT via Optimally Tuned HybridsPredicting electronic fundamental gaps at finite temperature has remained conceptually and practically challenging. We address this in three connected steps. First, we extend generalized Kohn--Sham…Tim Gould, Leeor Kronik, Gil Amoyal et al.·Jun 29, 2026SaveLearn
Can DFT-trained neural network potentials reproduce structure, solvation, and water-exchange properties in aqueous magnesium solutions?Magnesium ions play an essential role in many biological processes but remain challenging to model in biomolecular simulations. Despite considerable scientific effort, classical force fields fail to…Sebastian Falkner, Pablo Montero de Hijes, Christoph Dellago et al.·Jun 29, 2026SaveLearn
Variational free complement method with Gaussian-expanded complement functions: convergence with fixed Gaussian expansion lengthFor the free complement theory with Gaussian-expanded complement functions, the energy convergence of nG = constant < ∞, n→∞ is discussed, where…Cong Wang·Jun 29, 2026SaveLearn
Ab Initio Free Energy Surfaces for Coupled Ion-Electron TransferAlthough coupled ion-electron transfer (CIET) has emerged as a powerful framework to rationalize the kinetics of Faradaic reactions, its mechanism has lacked a fully microscopic, first-principles…Ethan Abraham, Martin Z. Bazant, Troy Van Voorhis·Jun 29, 2026SaveLearn
Neural Canonical Transformation for the Spectra of Fluxional Molecule CH5+Protonated methane, CH5+, is a highly fluxional molecule with large spatial motions of the hydrogen atoms. The molecule's anharmonic effects and the delocalized wavefunction of the hydrogen atoms…Ruisi Wang, Qi Zhang, Lei Wang·Jun 29, 2026SaveLearn
Unsupervised Thermodynamics of Molecular Diffusion Models: Action-Operator Semantics and Auditable Free-Energy ReadoutDiffusion models are increasingly utilized for modeling molecular structures and conformational ensembles, yet the thermodynamic meaning of their learned representations and scores remains elusive.…Wenjie Xi·Jun 28, 2026SaveLearn
Geometric Algebra Meets Cartesian Tensors: Higher-Order Equivariance for Interatomic PotentialsCl(3,0) interatomic potentials, despite their algebraic elegance, predict force magnitudes accurately but force directions poorly. Across ten rMD17 molecules, every L ≤ 1 baseline in…Can Polat, Erchin Serpedin, Mustafa Kurban et al.·Jun 28, 2026SaveLearn
Ferroelectricity in dipolar liquids: the role of annealed positional disorderFerroelectric ordering in polar liquids has been observed in numerical simulations and liquid-crystal experiments. Within mean-field framework, this behaviour remains associated with sample-shape…M. G. Izzo·Jun 28, 2026SaveLearn
NanoVer: An open-source framework for interactive molecular dynamics in extended reality (iMD-XR) on commodity hardwareThis article outlines 'NanoVer', an open-source software framework which enables groups of people to co-habit the same virtual space and manipulate real-time MD (Molecular Dynamics)…Mark D. Wonnacott, Luis Ernesto Toledo Castro, Harry J. Stroud et al.·Jun 26, 2026SaveLearn
Limitations of Classical Force Fields for Metal Coordination Modes in Proteins: A Multilevel Study of Ca2+ in Integrin αVβ3Standard biomolecular force fields often present limitations in modeling metal coordination modes. Here, we combined classical and QM/MM molecular dynamics simulations to investigate the Ca2+…Levy Andrea, Frigerio Giulia, Grollier Jules et al.·Jun 26, 2026SaveLearn
FMO-xTB: Fragment molecular orbital method with GFN1-xTB for large-scale quantum-mechanical simulationsWe present the fragment molecular orbital method (FMO) combined with the GFN1-xTB extended tight-binding approach (FMO-xTB) for efficient quantum-mechanical calculations of large molecular systems.…Richard Einsele, Roland Mitric·Jun 26, 2026SaveLearn
A Givens-exchange ansatz for molecular variational eigensolversMolecular ground-state energies help determine conformer rankings, reaction energetics, and electronic effects in computational drug discovery, but accurate calculations become difficult when strong…Azadeh Alavi, Fatemeh Kouchmeshki, Muhammad Usman et al.·Jun 26, 2026SaveLearn