scholarly journals Benchmark Thermochemistry of the CnH2n+2Alkane Isomers (n= 2−8) and Performance of DFT and Composite Ab Initio Methods for Dispersion-Driven Isomeric Equilibria

2009 ◽  
Vol 113 (29) ◽  
pp. 8434-8447 ◽  
Author(s):  
Amir Karton ◽  
David Gruzman ◽  
Jan M. L. Martin
Keyword(s):  
Ab Initio ◽  
Ab Initio Methods ◽  
And Performance ◽  
Isomeric Equilibria

RELATIVISTIC EFFECTS IN THE CALCULATION OF OSCILLATOR STRENGTHS : "AB INITIO" METHODS

1979 ◽  
Vol 40 (C1) ◽  
pp. C1-109-C1-114
Author(s):  
J. P. Desclaux
Keyword(s):  
Ab Initio ◽  
Relativistic Effects ◽  
Oscillator Strengths ◽  
Ab Initio 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

scholarly journals Electrical contact resistance in graphite–graphene contacts from ab initio methods

2018 ◽  
Vol 30 (32) ◽  
pp. 325302 ◽  
Author(s):  
Ferran Jovell ◽  
Xavier Cartoixà
Keyword(s):  
Contact Resistance ◽  
Ab Initio ◽  
Electrical Contact ◽  
Ab Initio Methods ◽  
Electrical Contact Resistance

Ab Initio Methods and the Study of Molecular Hydration

1979 ◽  
pp. 123-138 ◽  
Author(s):  
W. Graham Richards
Keyword(s):  
Ab Initio ◽  
Ab Initio Methods

High-throughput and data mining with ab initio methods

2004 ◽  
Vol 16 (1) ◽  
pp. 296-301 ◽  
Author(s):  
Dane Morgan ◽  
Gerbrand Ceder ◽  
Stefano Curtarolo
Keyword(s):  
Data Mining ◽  
Ab Initio ◽  
High Throughput ◽  
Ab Initio Methods

Difluoroborane, HBF2. A study by HeI photoelectron spectroscopy, and ab initio methods including perturbation corrections to Koopmans' theorem

1981 ◽  
Vol 59 (1-2) ◽  
pp. 75-83 ◽  
Author(s):  
D.P. Chong ◽  
C. Kirby ◽  
W.M. Lau ◽  
T. Minato ◽  
N.P.C. Westwood
Keyword(s):  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Ab Initio Methods ◽  
Koopmans Theorem
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