Comment on “Is the regulation of the electronic properties of organic molecules by polynuclear superhalogens more effective than that by mononuclear superhalogens? A high-level ab initio case study” by M.-M. Li, J.-F. Li, H.-C. Bai, Y.-Y. Sun, J.-L. Li and B. Yin, Phys. Chem. Chem. Phys., 2015, 17, 20338

2016 ◽  
Vol 18 (22) ◽  
pp. 15456-15457 ◽  
Author(s):  
Manuel Díaz-Tinoco ◽  
J. V. Ortiz
Keyword(s):  
Green Function ◽  
Ab Initio ◽  
Electronic Properties ◽  
Organic Molecules ◽  
Chem Phys ◽  
Coupled Cluster ◽  
High Level ◽  
Outer Valence ◽  
Phys Chem Chem Phys

The Outer Valence Green Function (OVGF) and coupled-cluster singles and doubles plus approximate triples, or CCSD(T), methods yield similar results for the vertical detachment energies of superhalides.

Is the regulation of the electronic properties of organic molecules by polynuclear superhalogens more effective than that by mononuclear superhalogens? A high-level ab initio case study

2015 ◽  
Vol 17 (31) ◽  
pp. 20338-20346 ◽  
Author(s):  
Miao-Miao Li ◽  
Jin-Feng Li ◽  
Hongcun Bai ◽  
Yin-Yin Sun ◽  
Jian-Li Li ◽  
...  
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Organic Molecules ◽  
High Level

Polynuclear superhalogens are more effective in regulating the electronic properties of organic molecules based on a high-level ab initio study.

scholarly journals Correction: Penetrating probability and cross section of the Li+–C60 encapsulation process through an ab initio molecular dynamics investigation

2018 ◽  
Vol 20 (41) ◽  
pp. 26786-26786
Author(s):  
Thi H. Ho ◽  
Yoshiyuki Kawazoe ◽  
Hung M. Le
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Cross Section ◽  
Chem Phys ◽  
Ab Initio Molecular Dynamics ◽  
Encapsulation Process ◽  
Phys Chem Chem Phys

Correction for ‘Penetrating probability and cross section of the Li+–C60 encapsulation process through an ab initio molecular dynamics investigation’ by Thi H. Ho et al., Phys. Chem. Chem. Phys., 2018, 20, 7007–7013.

Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II

2015 ◽  
Vol 17 (22) ◽  
pp. 14342-14354 ◽  
Author(s):  
Adam Kubas ◽  
Fruzsina Gajdos ◽  
Alexander Heck ◽  
Harald Oberhofer ◽  
Marcus Elstner ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Ab Initio ◽  
Organic Molecules ◽  
Electronic Coupling ◽  
Matrix Elements ◽  
Coupling Matrix ◽  
Conjugated Organic Molecules ◽  
Molecular Electron ◽  
Molecular Charge ◽  
High Level

The accuracy of DFT-based approaches is assessed for calculation of electronic coupling matrix elements for molecular electron transfer. Benchmark ab initio calculations show that they give reliable results for a series of π-conjugated organic molecules, relevant to semiconducting organic materials.

Exploring the structure, bonding and stability of noble gas compounds promoted by superhalogens. A case study on HNgMX3 (Ng = Ar–Rn, M = Be–Ca, X = F–Br) via combined high-level ab initio and DFT calculations

2019 ◽  
Vol 21 (35) ◽  
pp. 19104-19114 ◽  
Author(s):  
Lin-Yu Wu ◽  
Jin-Feng Li ◽  
Ru-Fang Zhao ◽  
Lan Luo ◽  
Yong-Cheng Wang ◽  
...  
Keyword(s):  
Hydrogen Atom ◽  
Dft Calculations ◽  
Ab Initio ◽  
Noble Gas ◽  
High Level ◽  
Ab Initio And Dft

A series of complexes (HNgMX3), formed from superhalogen MX3 (M = Be–Ca and X = F–Br) noble gas (Ar–Rn) and the hydrogen atom, were investigated via combined high-level ab initio and DFT calculations.

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