SEPTEMBER 30, 2026 Journal Article H2X100: A Gold-Standard CCSD(T)/CBS Benchmark Dataset of Binding Energies, Structures, and Harmonic Frequencies for (H2X)n, X = S, Se, Te, n = 2 – 4, and Assessment of Lower-Scaling Density Functional Theory Methods ( Read More )
SEPTEMBER 24, 2026 Journal Article Phosphatidylinositol diphosphate binding by ESCRT-III filaments ( Read More )
SEPTEMBER 22, 2026 Journal Article MixPI: Mixed-Time Slicing Path Integral Software for Quantized Molecular Dynamics Simulations ( Read More )
SEPTEMBER 22, 2026 Journal Article Aggregation methods for quantifying PTM and structural changes in bottom-up proteomics ( Read More )
SEPTEMBER 22, 2026 Journal Article Sensitivity of nEXO to 136Xe Charged-Current Interactions: Background-free Searches for Solar Neutrinos and Fermionic Dark Matter ( Read More )
SEPTEMBER 22, 2026 Journal Article Localization and functional exploration of leiomodin-2’s C-terminal binding sites ( Read More )
SEPTEMBER 22, 2026 Journal Article Deconstructing Chirality: Probing Local and Nonlocal Effects in Azobenzene Derivatives with X-ray Circular Dichroism ( Read More )
SEPTEMBER 22, 2026 Journal Article Molecular modelling of surfactant interaction on phospholipid bilayers mimicking corneal epithelium ( Read More )
SEPTEMBER 22, 2026 Journal Article Fingerprinting Uranium Oxides with Electron Energy Loss Spectroscopy Supported by Theoretical Computations ( Read More )
SEPTEMBER 22, 2026 Journal Article Fermionic mean-field dynamics for spin systems beyond free fermions ( Read More )
SEPTEMBER 22, 2026 Journal Article A Cautionary Tale: Failure of the Valence CASSCF to Describe the Hallmark of Hydrogen Bonding ( Read More )
SEPTEMBER 22, 2026 Report Thermodynamics of Tritium Trapping by Point Defects at Interfacial Cr-based Phases of the Al Coating ( Read More )
JUNE 4, 2026 Journal Article Direction-specific enhanced diffusion of CO2 in chiral hexagonal boron nitride nanotubes ( Read More )
MAY 9, 2026 Journal Article Ab Initio Structures and Energetics of Hydrated Flat and Terrace-Step Surfaces of Forsterite (Mg2SiO4) ( Read More )
APRIL 23, 2026 Journal Article Structural basis for the subtype-selectivity of KCa2.2 channel activators ( Read More )
APRIL 23, 2026 Journal Article Energy-Conserving Contact Dynamics of Nonspherical Rigid-Body Particles ( Read More )
APRIL 22, 2026 Journal Article STEPs-SOL a Peptoid Force Field Parameterization to Include Solvent Effects ( Read More )
APRIL 18, 2026 Journal Article Correlating Protein Dynamics and Catalytic Activity of a Model Hydrogenase Using Paramagnetic and Biological Nuclear Magnetic Resonance Spectroscopy ( Read More )
APRIL 16, 2026 Journal Article Mechanistic Insights into Molecular Copper Hydride Catalysis: the Kinetic Stability of CuH Monomers toward Aggregation is a Critical Parameter for Catalyst Performance ( Read More )
APRIL 15, 2026 Journal Article Thiol post-translational modifications modulate allosteric regulation of the OpcA-G6PDH complex through conformational gate control ( Read More )