Graphical Abstract. Ab Initio Benchmarking. State-of-the-art ab initio benchmarks for Cu and Pd-Cu clusters (up to six atoms) provide reliable harmonic wavenumbers and assess DFT accuracy for IR/Raman...

Accurate prediction of vibrational spectra of subnanometric transition-metal clusters is essential for their experimental identification and for understanding structure–property relationships relevant...

Title: Additive Lattice Response From Doping and Oxygen Vacancies in Perovskite Oxides: Connecting Experiment and Theory Beyond Dilute‐Limit Models Authors: ...

Title: Atomistic Model for Water Adsorption in Mg-MOF-74: Quantum Chemical Prediction of Structures and Isotherms Authors: Nicole Mancini; Fabian Berger; ...

Amorphous carbon (a-C) represents a broad and technologically relevant class of carbonaceous materials whose rich morphological diversity, characterized by nanoporosity and defective networks, endows...

Superfluid helium nanodroplets act as ultracold, nanoscale “cryostats” that enable the synthesis of exceptionally pure metallic, bimetallic, and hybrid nanoparticles with precise control over size and...

Carbon dioxide adsorption thermodynamics in the metal–organic framework CALF-20, a hydrothermally stable candidate for carbon capture, are predicted using two complementary approaches. An analytical a...

Removal of chronic excess phosphates in blood is critical for patients suffering from end-stage renal disease (ESRD). ESRD patients can be treated with peritoneal dialysis (PD), during which phosphate...

This study investigates the performance of zero-valent iron (ZVI) impregnated apricot stone-derived biochar (ZVI/ASB) for the removal of atenolol (ATL), a widely detected pharmaceutical pollutant, fro...