In silico design of adamantane derived organic superbases with an extended hydrogen bond network and their use as molecular containers for the storage of H2 and CO2

RSC Advances ◽  
2015 ◽  
Vol 5 (124) ◽  
pp. 102247-102255 ◽  
Author(s):  
Krishnendu Khamaru ◽  
Bishwajit Ganguly
Keyword(s):  
Hydrogen Bond ◽  
Dft Calculations ◽  
In Silico ◽  
Gas Storage ◽  
Adamantane Derivatives ◽  
Hydrogen Bond Network ◽  
In Silico Design ◽  
Bond Network

DFT calculations predicted that amine substituted adamantane derivatives can function as organic superbases and can be used for gas storage.

scholarly journals ENDOR Spectroscopy and DFT Calculations: Evidence for the Hydrogen-Bond Network Within α2 in the PCET of E. coli Ribonucleotide Reductase

2012 ◽  
Vol 134 (42) ◽  
pp. 17661-17670 ◽  
Author(s):  
Tomislav Argirević ◽  
Christoph Riplinger ◽  
JoAnne Stubbe ◽  
Frank Neese ◽  
Marina Bennati
Keyword(s):  
Hydrogen Bond ◽  
Dft Calculations ◽  
Ribonucleotide Reductase ◽  
Hydrogen Bond Network ◽  
E Coli ◽  
Endor Spectroscopy ◽  
Bond Network

Hydrogen-bond network in liquid ethylene glycol as studied by neutron scattering and DFT calculations

2016 ◽  
Vol 220 ◽  
pp. 527-539 ◽  
Author(s):  
Hafedh Abdelmoulahi ◽  
Houcine Ghalla ◽  
Salah Nasr ◽  
Mohamed Bahri ◽  
Marie-Claire Bellissent-Funel
Keyword(s):  
Hydrogen Bond ◽  
Ethylene Glycol ◽  
Dft Calculations ◽  
Neutron Scattering ◽  
Hydrogen Bond Network ◽  
Bond Network

Halides of Macrocyclic Silver(II) Complexes: Crystal Structures with Hydrogen Bond Network and Reaction Kinetics of the Decomposition

2021 ◽  
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Author(s):  
Akinori Honda ◽  
Shunta Kakihara ◽  
Shuhei Ichimura ◽  
Kazuaki Tomono ◽  
Mina Matsushita ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Reaction Kinetics ◽  
Crystal Structures ◽  
Hydrogen Bond Network ◽  
Bond Network ◽  
Kinetics Of

scholarly journals Hydrogen‐Bond Network Determines the Early Photoisomerization of Cph1 and AnPixJ Phytochromes

2021 ◽  
Author(s):  
Xiang-Yang Liu ◽  
Teng-Shuo Zhang ◽  
Qiu Fang ◽  
Wei-Hai Fang ◽  
Leticia González ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bond Network ◽  
Bond Network
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