Quantum chemical design of near-infrared retinal-based pigments and evaluating their vibronic/electronic properties

Multi-scale computational investigation of Ag-doped two-dimensional Zn-based MOFs for storage and release of small NO and CO bioactive molecules

“…This method is widely used for determining the stability of structures. 70,71 To investigate the interaction between Ag atoms and gas molecules, DFT calculations were performed with the PBE exchange correlational function and def2-TZVPP basis set for gas molecules and cluster atoms and the def2-TZVPPD basis set for Ag atoms. We located one and two Ag atoms on top of and two sides of the 4-carboxyphenoxy ring of the optimized TCPB building block, respectively, and then, geometry optimization was performed.…”