Quantum-chemical design of tetrazolo[1,5-b][1,2,4,5]tetrazine based nitrogen-rich energetic materials

2015 ◽  
Vol 1054 ◽  
pp. 55-62 ◽  
Author(s):  
Sonal Deswal ◽  
Vikas D. Ghule ◽  
Tittal Ram Kumar ◽  
S. Radhakrishnan
Keyword(s):  
Energetic Materials ◽  
Quantum Chemical ◽  
Chemical Design

Halogen bonds as a tool in the design of high energetic materials: evidence from crystal structures and quantum chemical calculations

CrystEngComm ◽  
2021 ◽  
Author(s):  
Aleksandra B. Đunović ◽  
Dušan Ž Veljković
Keyword(s):  
Crystal Structures ◽  
Quantum Chemical Calculations ◽  
Electrostatic Potential ◽  
Energetic Materials ◽  
Quantum Chemical ◽  
Central Area ◽  
Molecular Surface ◽  
Halogen Bonds ◽  
Positive Electrostatic Potential

Positive electrostatic potential over the central area of the molecular surface is one of the main characteristics of high energetic materials (HEM) that determines their sensitivity towards detonation. The influence...

scholarly journals Quantum chemical design of rotary molecular motors

2017 ◽  
Vol 118 (1) ◽  
pp. e25405 ◽  
Author(s):  
Baswanth Oruganti ◽  
Jun Wang ◽  
Bo Durbeej
Keyword(s):  
Molecular Motors ◽  
Quantum Chemical ◽  
Chemical Design

scholarly journals Quantum Chemical Design Guidelines for Absorption and Emission Color Tuning of fac-Ir(ppy)3 Complexes

Molecules ◽  
2018 ◽  
Vol 23 (3) ◽  
pp. 577 ◽  
Author(s):  
Yoshiki Natori ◽  
Yasutaka Kitagawa ◽  
Shogo Aoki ◽  
Rena Teramoto ◽  
Hayato Tada ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Design Guidelines ◽  
Color Tuning ◽  
Absorption And Emission ◽  
Emission Color ◽  
Chemical Design

Quantum Chemical Design of Doped Ca2MnAlO5+δ as Oxygen Storage Media

2015 ◽  
Vol 7 (26) ◽  
pp. 14518-14527 ◽  
Author(s):  
Chen Ling ◽  
Ruigang Zhang ◽  
Hongfei Jia
Keyword(s):  
Quantum Chemical ◽  
Oxygen Storage ◽  
Storage Media ◽  
Chemical Design

scholarly journals Quantum-chemical Investigation of Substituted s-Tetrazine Derivatives as Energetic Materials

2012 ◽  
Vol 33 (2) ◽  
pp. 564-570 ◽  
Author(s):  
Vikas D. Ghule ◽  
Radhakrishnan Sarangapani ◽  
Pandurang. M. Jadhav ◽  
Surya. P. Tewari
Keyword(s):  
Energetic Materials ◽  
Quantum Chemical ◽  
Chemical Investigation ◽  
Quantum Chemical Investigation

scholarly journals Quantum-Chemical Design of Covalent Linkages for Interconnecting Carbon Nanotubes

2007 ◽  
Vol 48 (8) ◽  
pp. 2148-2151 ◽  
Author(s):  
Fabio Pichierri ◽  
Mohammad Khazaei ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Carbon Nanotubes ◽  
Quantum Chemical ◽  
Chemical Design
Sign in / Sign up

Export Citation Format

Share Document