Hybrid QM:QM method for chemically accurate adsorption thermodynamics and isotherms
Title: Hybrid QM:QM method for chemically accurate adsorption thermodynamics and isotherms Authors: Kaido Sillar DOI: 10.1016/B978-0-443-26596-9.00007-7 Date: 2026-03-01 Working Group: ...
COST COSY WG2 Workshop Successfully Held in Lausanne
On 19–20 May 2026, researchers from across Europe came together at the CECAM headquarters at EPFL Lausanne for the ...
COST COSY Training School on Weak Interactions Successfully Held in Iława, Poland
The COST Action CA21101 COSY Training School “Fundamental Insights to Weak Interactions: Interplay of Theory and Spectroscopic Experiments. Confined ...
COST COSY Training School on Computational Chemistry Successfully Held in Banja Luka
The COST COSY Training School on Computational Chemistry – Applications in Scientific Research was successfully held on 11–12 June 2026 at the University of ...
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...
