scholarly journals Small Atomic Orbital Basis Set First‐Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources

ChemistryOpen ◽  
2015 ◽  
Vol 5 (2) ◽  
pp. 94-109 ◽  
Author(s):  
Rebecca Sure ◽  
Jan Gerit Brandenburg ◽  
Stefan Grimme
ChemInform ◽  
2006 ◽  
Vol 37 (48) ◽  
Author(s):  
Andrea Cavalli ◽  
Paolo Carloni ◽  
Maurizio Recanatini

2006 ◽  
Vol 106 (9) ◽  
pp. 3497-3519 ◽  
Author(s):  
Andrea Cavalli ◽  
Paolo Carloni ◽  
Maurizio Recanatini

Hydrogen ◽  
2021 ◽  
Vol 2 (1) ◽  
pp. 101-121
Author(s):  
Sergey P. Verevkin ◽  
Vladimir N. Emel’yanenko ◽  
Riko Siewert ◽  
Aleksey A. Pimerzin

The storage of hydrogen is the key technology for a sustainable future. We developed an in silico procedure, which is based on the combination of experimental and quantum-chemical methods. This method was used to evaluate energetic parameters for hydrogenation/dehydrogenation reactions of various pyrazine derivatives as a seminal liquid organic hydrogen carriers (LOHC), that are involved in the hydrogen storage technologies. With this in silico tool, the tempo of the reliable search for suitable LOHC candidates will accelerate dramatically, leading to the design and development of efficient materials for various niche applications.


2017 ◽  
Vol 19 (34) ◽  
pp. 23176-23186 ◽  
Author(s):  
Mauritz Johan Ryding ◽  
Israel Fernández ◽  
Einar Uggerud

Reactions between water clusters containing the superoxide anion, O2˙−(H2O)n (n = 0–4), and formic acid, HCO2H, were studied experimentally in vacuo and modelled using quantum chemical methods.


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