scholarly journals Rotational and Torsional Properties of Various Monosubstituted Isotopologues of Acetone (CH3–CO–CH3) from Explicitly Correlated Ab Initio Methods

2021 ◽  
Author(s):  
Samira Dalbouha ◽  
Muneerah Mogren Al-Mogren ◽  
María Luisa Senent
Keyword(s):  
Ab Initio ◽  
Ab Initio Methods ◽  
Explicitly Correlated ◽  
Torsional Properties

scholarly journals The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory

2016 ◽  
Vol 18 (31) ◽  
pp. 20905-20925 ◽  
Author(s):  
Brina Brauer ◽  
Manoj K. Kesharwani ◽  
Sebastian Kozuch ◽  
Jan M. L. Martin
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Ab Initio Methods ◽  
Functional Theory ◽  
Explicitly Correlated

The S66x8 dataset for noncovalent interactions of biochemical relevance has been re-examined by means of CCSD(F12*)(T), DFT, and SAPT methods.

Determination of acidic dissociation constants of L-phenylalanyl-glycine and L-alanyl-L-alanine in water using ab initio methods

2014 ◽  
Vol 2 (42) ◽  
pp. 263-263
Author(s):  
Farhoush Kiani ◽  
Mahmoud Tajbakhsh ◽  
Fereydoon Ashrafi ◽  
Nesa Shafiei ◽  
Azar Bahadori ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dissociation Constants ◽  
Ab Initio Methods ◽  
Acidic Dissociation

Study of the structure and stability of aqua ions La(H2O) n 3+ (n = 8, 9) by ab initio methods

2008 ◽  
Vol 53 (8) ◽  
pp. 1249-1255 ◽  
Author(s):  
V. Yu. Buz’ko ◽  
I. V. Sukhno ◽  
M. B. Buz’ko ◽  
A. A. Polushin ◽  
V. T. Panyushkin
Keyword(s):  
Ab Initio ◽  
Ab Initio Methods ◽  
Structure And Stability
Sign in / Sign up

Export Citation Format

Share Document