Doping the Superatom with p-Elements: The Role of p-Block Endohedral Atoms in Bonding and Optical Properties of E@Au24(SR)18 (E = Si, Ge, Sn, and Pb) from Relativistic DFT Calculations

2016 ◽  
Vol 120 (47) ◽  
pp. 27019-27026 ◽  
Author(s):  
Johanna Camacho Gonzalez ◽  
Alvaro Muñoz-Castro
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
P Elements ◽  
Relativistic Dft

Evaluation of Ultrasmall Coinage Metal M13(dppe)6 M= Cu, Ag, Au Clusters. Bonding, Structural and Optical Properties from Relativistic DFT Calculations

2021 ◽  
Author(s):  
Peter L. Rodríguez-Kessler ◽  
Macarena Rojas-Poblete ◽  
Alvaro Muñoz-Castro
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Structural And Optical Properties ◽  
Coinage Metal ◽  
Au Clusters ◽  
Relativistic Dft ◽  
Nanoscale Range

Ultrasmall ligand-protected clusters prototypical species to evaluate the variation at the bottom of the nanoscale range. Here we explored the ultrasmall gold-phosphine M13(dppe)6 cluster, as a prototypical framework to gain...

Role of the cation formal charge in cation–π interaction. A survey involving the [2.2.2]paracyclophane host from relativistic DFT calculations

2015 ◽  
Vol 39 (12) ◽  
pp. 9963-9968 ◽  
Author(s):  
Alexandre O. Ortolan ◽  
Giovanni F. Caramori ◽  
Gernot Frenking ◽  
Alvaro Muñoz-Castro
Keyword(s):  
Dft Calculations ◽  
Relativistic Dft ◽  
Formal Charge

Of charge and cations. Isoelectronic cation–π complexes unravel the nature of variation of the interaction.

Coinage Metal Superatomic Cores: Insights into Their Intrinsic Stability and Optical Properties from Relativistic DFT Calculations

2017 ◽  
Vol 23 (47) ◽  
pp. 11330-11337 ◽  
Author(s):  
Franck Gam ◽  
Dayan Paez-Hernandez ◽  
Ramiro Arratia-Perez ◽  
C. W. Liu ◽  
Samia Kahlal ◽  
...  
Keyword(s):  
Optical Properties ◽  
Dft Calculations ◽  
Coinage Metal ◽  
Intrinsic Stability ◽  
Relativistic Dft

Accurate prediction of 195Pt NMR chemical shifts for a series of Pt(ii) and Pt(iv) antitumor agents by a non-relativistic DFT computational protocol

2014 ◽  
Vol 43 (14) ◽  
pp. 5409-5426 ◽  
Author(s):  
Athanassios C. Tsipis ◽  
Ioannis N. Karapetsas
Keyword(s):  
Dft Calculations ◽  
Anticancer Agents ◽  
Antitumor Agents ◽  
Chemical Shifts ◽  
Accurate Prediction ◽  
Nmr Chemical Shifts ◽  
Relativistic Dft ◽  
Square Planar ◽  
Wide Range ◽  
Computational Protocol

Exhaustive benchmark DFT calculations reveal that the non-relativistic GIAO-PBE0/SARC-ZORA(Pt)∪6-31+G(d)(E) computational protocol predicts accurate 195Pt NMR chemical shifts for a wide range of square planar Pt(ii) and octahedral Pt(iv) anticancer agents.

Sign in / Sign up

Export Citation Format

Share Document