Bonding Configurations and Observed XPS Features at the Hydrogen Terminated (100) Si Surface: What Can We Gain from Computational Chemistry

2013 ◽  
pp. 57-68
Author(s):  
Paola Belanzoni ◽  
Giacomo Giorgi ◽  
Gianfranco Cerofolini
Keyword(s):  
Computational Chemistry

Designs of Singlet Fission Chromophores with a Diazadiaborine Framework

2020 ◽  
Author(s):  
Ekadashi Pradhan ◽  
Jordan N. Bentley ◽  
Christopher B. Caputo ◽  
Tao Zeng
Keyword(s):  
Computational Chemistry ◽  
Singlet Fission ◽  
Diradical Character

This is a computational chemistry study in designing singlet fission chromophores based on a diazadiborine framework. Substitutions and additions are proposed to enhance diradical character of the diazadiborine so that the designed molecules satisfy the two energy criteria for singlet fission. Synthesizability of the designed molecules is discussed.

scholarly journals Correction: Complexing agent study via computational chemistry for environmentally friendly silver electrodeposition and the application of a silver deposit

RSC Advances ◽  
2021 ◽  
Vol 11 (13) ◽  
pp. 7225-7225
Author(s):  
Anmin Liu ◽  
Xuefeng Ren ◽  
Bo Wang ◽  
Jie Zhang ◽  
Peixia Yang ◽  
...  
Keyword(s):  
Computational Chemistry ◽  
Environmentally Friendly ◽  
Complexing Agent ◽  
Silver Deposit ◽  
Silver Electrodeposition

Correction for ‘Complexing agent study via computational chemistry for environmentally friendly silver electrodeposition and the application of a silver deposit’ by Anmin Liu et al., RSC Adv., 2014, 4, 40930–40940, DOI: 10.1039/C4RA05869K.

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