In-silico optimization of CO2 adsorption on graphene nanoribbons via heteroatom edge-doping under competitive H2O conditions
Doped graphene nanoribbons (DGNRs), obtained from partial reduction of doped graphene oxide nanoribbons, exhibit tunable electronic properties that make them promising for CO2 capture. Using first-pri...
Cover Feature: Role of Anharmonicity and Bimetallic Intermixing in the IR and Raman Spectra of Cun and PdnCu6-n (n < 7) clusters. Ab Initio Benchmarking of DFT (Small Struct. 5/2026)
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...
Role of Anharmonicity and Bimetallic Intermixing in the IR and Raman Spectra of Cun and PdnCu6−n Clusters (n<7 n < 7). Ab Initio Benchmarking of DFT
Accurate prediction of vibrational spectra of subnanometric transition-metal clusters is essential for their experimental identification and for understanding structure–property relationships relevant...
FOURTHCOSY: A Successful 4th COSY General Meeting in Madrid
The COSY community gathered in Madrid for its 4th General Meeting. From 27 to 29 April 2026, researchers and ...
Additive Lattice Response From Doping and Oxygen Vacancies in Perovskite Oxides: Connecting Experiment and Theory Beyond Dilute‐Limit Models
Title: Additive Lattice Response From Doping and Oxygen Vacancies in Perovskite Oxides: Connecting Experiment and Theory Beyond Dilute‐Limit Models Authors: ...
Atomistic Model for Water Adsorption in Mg-MOF-74: Quantum Chemical Prediction of Structures and Isotherms
Title: Atomistic Model for Water Adsorption in Mg-MOF-74: Quantum Chemical Prediction of Structures and Isotherms Authors: Nicole Mancini; Fabian Berger; ...
