Automated exploration of the low-energy chemical space with fast quantum chemical methods
2020 ◽
Vol 22
(14)
◽
pp. 7169-7192
◽
Keyword(s):
We propose and discuss an efficient scheme for the in silico sampling for parts of the molecular low-energy chemical space by semiempirical tight-binding methods combined with a meta-dynamics driven search algorithm.
2006 ◽
Vol 760
(1-3)
◽
pp. 153-158
◽
Keyword(s):
The impact of quantum chemical methods on the interpretation of molecular spectra of carbon clusters
1993 ◽
Vol 294
◽
pp. 21-24
◽
Keyword(s):
2012 ◽
Vol 18
(11)
◽
pp. 4909-4915
◽
2017 ◽
Vol 19
(34)
◽
pp. 23176-23186
◽
Keyword(s):