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
Keyword(s):  
First Principles ◽  
Quantum Chemical ◽  
Critical Analysis ◽  
Atomic Orbital ◽  
Basis Set ◽  
Periodic Systems ◽  
Chemical Methods ◽  
Error Sources ◽  
Quantum Chemical Methods ◽  
Analysis Of Error

Target-Related Applications of First Principles Quantum Chemical Methods in Drug Design

ChemInform ◽  
2006 ◽  
Vol 37 (48) ◽  
Author(s):  
Andrea Cavalli ◽  
Paolo Carloni ◽  
Maurizio Recanatini
Keyword(s):  
Drug Design ◽  
First Principles ◽  
Quantum Chemical ◽  
Chemical Methods ◽  
Quantum Chemical Methods

Target-Related Applications of First Principles Quantum Chemical Methods in Drug Design

2006 ◽  
Vol 106 (9) ◽  
pp. 3497-3519 ◽  
Author(s):  
Andrea Cavalli ◽  
Paolo Carloni ◽  
Maurizio Recanatini
Keyword(s):  
Drug Design ◽  
First Principles ◽  
Quantum Chemical ◽  
Chemical Methods ◽  
Quantum Chemical Methods

scholarly journals Energetics of LOHC: Structure-Property Relationships from Network of Thermochemical Experiments and in Silico Methods

Hydrogen ◽  
2021 ◽  
Vol 2 (1) ◽  
pp. 101-121
Author(s):  
Sergey P. Verevkin ◽  
Vladimir N. Emel’yanenko ◽  
Riko Siewert ◽  
Aleksey A. Pimerzin
Keyword(s):  
In Silico ◽  
Quantum Chemical ◽  
Structure Property ◽  
Chemical Methods ◽  
Key Technology ◽  
Structure Property Relationships ◽  
Quantum Chemical Methods ◽  
Dehydrogenation Reactions ◽  
Storage Technologies ◽  
In Silico Methods

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.

Reactions between microhydrated superoxide anions and formic acid

2017 ◽  
Vol 19 (34) ◽  
pp. 23176-23186 ◽  
Author(s):  
Mauritz Johan Ryding ◽  
Israel Fernández ◽  
Einar Uggerud
Keyword(s):  
Formic Acid ◽  
Quantum Chemical ◽  
Superoxide Anion ◽  
Water Clusters ◽  
Superoxide Anions ◽  
Chemical Methods ◽  
Quantum Chemical Methods

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.

Sign in / Sign up

Export Citation Format

Share Document