Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets

2017 ◽  
Vol 13 (7) ◽  
pp. 3136-3152 ◽  
Author(s):  
Debashree Manna ◽  
Manoj K. Kesharwani ◽  
Nitai Sylvetsky ◽  
Jan M. L. Martin
Keyword(s):  
Ab Initio ◽  
Water Clusters ◽  
Data Sets ◽  
Benchmark Study ◽  
Explicitly Correlated

An ab Initio Benchmark Study of Hydrogen Bonded Formamide Dimers

2006 ◽  
Vol 110 (45) ◽  
pp. 12512-12518 ◽  
Author(s):  
Jann A. Frey ◽  
Samuel Leutwyler
Keyword(s):  
Ab Initio ◽  
Benchmark Study ◽  
Hydrogen Bonded

scholarly journals Rethinking the X− + CH3Y [X = OH, SH, CN, NH2, PH2; Y = F, Cl, Br, I] SN2 reactions

2019 ◽  
Vol 21 (15) ◽  
pp. 7924-7931 ◽  
Author(s):  
Domonkos A. Tasi ◽  
Zita Fábián ◽  
Gábor Czakó
Keyword(s):  
Ab Initio ◽  
Sn2 Reactions ◽  
Explicitly Correlated ◽  
Leaving Groups

Explicitly-correlated ab initio computations reveal novel inversion and retention pathways for several SN2 reactions with different nucleophiles and leaving groups.

scholarly journals Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?

2016 ◽  
Vol 144 (21) ◽  
pp. 214101 ◽  
Author(s):  
Nitai Sylvetsky ◽  
Kirk A. Peterson ◽  
Amir Karton ◽  
Jan M. L. Martin
Keyword(s):  
Ab Initio ◽  
Explicitly Correlated

scholarly journals A benchmark study of ab initio gene prediction methods in diverse eukaryotic organisms

BMC Genomics ◽  
2020 ◽  
Vol 21 (1) ◽  
Author(s):  
Nicolas Scalzitti ◽  
Anne Jeannin-Girardon ◽  
Pierre Collet ◽  
Olivier Poch ◽  
Julie D. Thompson
Keyword(s):  
Ab Initio ◽  
Gene Prediction ◽  
Prediction Methods ◽  
Benchmark Study ◽  
Eukaryotic Organisms

Ab Initio Benchmark Study of Nonadiabatic S1–S2 Photodynamics of cis- and trans-Hexatriene

2016 ◽  
Vol 120 (33) ◽  
pp. 6541-6556 ◽  
Author(s):  
A. Komainda ◽  
I. Lyskov ◽  
C. M. Marian ◽  
H. Köppel
Keyword(s):  
Ab Initio ◽  
Benchmark Study ◽  
Cis And Trans
Sign in / Sign up

Export Citation Format

Share Document