Journal of Molecular Structure THEOCHEM
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A theoretical study on the substituent effect of DNA-photocleavage by [Ru(phen)2(6-R-dppz)]2+ (R=H, OH, and NO2)

2010 ◽  
Vol 961 (1-3) ◽  
pp. 35-41 ◽  
Author(s):  
Lian-cai Xu ◽  
Qian-shu Li ◽  
Zhi-qiang Zhang ◽  
Ti-fang Miao ◽  
Kang-cheng Zheng ◽  
...  
Keyword(s):  
Substituent Effect ◽  
Theoretical Study ◽  
Dna Photocleavage

Hydrogen desorption mechanism of a Li–N–H hydrogen storage system

2010 ◽  
Vol 962 (1-3) ◽  
pp. 68-71 ◽  
Author(s):  
Min Hee Park ◽  
Hyungjun Kim ◽  
Jae Jung Urm ◽  
Jun Ho Lee ◽  
Young-Kyu Han ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
Storage System ◽  
Hydrogen Desorption ◽  
Hydrogen Storage System ◽  
Desorption Mechanism

The electronic properties of a homoleptic bisphosphine Cu(I) complex: A joint theoretical and experimental insight

2010 ◽  
Vol 962 (1-3) ◽  
pp. 7-14 ◽  
Author(s):  
Gianluca Accorsi ◽  
Nicola Armaroli ◽  
Béatrice Delavaux-Nicot ◽  
Adrien Kaeser ◽  
Michel Holler ◽  
...  
Keyword(s):  
Electronic Properties

Structure and electronic properties of Na-doped adamantane crystals

2010 ◽  
Vol 961 (1-3) ◽  
pp. 48-54 ◽  
Author(s):  
Masood Hamadanian ◽  
Bahram Khoshnevisan ◽  
Forough Kalantari Fotooh
Keyword(s):  
Electronic Properties

C–N bond dissociation energies: An assessment of contemporary DFT methodologies

2010 ◽  
Vol 961 (1-3) ◽  
pp. 97-100 ◽  
Author(s):  
Cai Qi ◽  
Qiu-Han Lin ◽  
Ya-Yu Li ◽  
Si-Ping Pang ◽  
Ru-Bo Zhang
Keyword(s):  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies

Theoretical studies on the structures and properties of As-doped Sin (n=1–8) clusters

2010 ◽  
Vol 961 (1-3) ◽  
pp. 88-96 ◽  
Author(s):  
Aimei Gao ◽  
Guoliang Li ◽  
Yu Chang ◽  
Hongyu Chen ◽  
Qian-shu Li
Keyword(s):  
Theoretical Studies ◽  
Structures And Properties
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