An ab initio computational study of thiamin synthesis from gaseous reactants of the interstellar medium

2006 ◽  
Vol 121 (3) ◽  
pp. 185-193 ◽  
Author(s):  
Nigel Aylward
Keyword(s):  
Interstellar Medium ◽  
Ab Initio ◽  
Computational Study

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

Ab Initio Computational Study of the Allenyl Cope Rearrangement ofsyn-7-Allenylnorbornene

1999 ◽  
Vol 121 (51) ◽  
pp. 12029-12034 ◽  
Author(s):  
James A. Duncan ◽  
Joseph K. Azar ◽  
J. Callan Beathe ◽  
Scott R. Kennedy ◽  
Carolyn M. Wulf
Keyword(s):  
Ab Initio ◽  
Computational Study ◽  
Cope Rearrangement

Ab initio computational study of 1-methyl-4-silatranone and attempts at its conventional synthesis

2016 ◽  
Vol 28 (2) ◽  
pp. 327-331 ◽  
Author(s):  
Jessica P. Morgan ◽  
Holly M. Weaver-Guevara ◽  
Ryan W. Fitzgerald ◽  
Azaline Dunlap-Smith ◽  
Arthur Greenberg
Keyword(s):  
Ab Initio ◽  
Computational Study

scholarly journals Successes and Difficulties in Calculating Atomic Oscillator Strengths and Transition Rates

Galaxies ◽  
2018 ◽  
Vol 6 (3) ◽  
pp. 77 ◽  
Author(s):  
Alan Hibbert
Keyword(s):  
Interstellar Medium ◽  
Ab Initio ◽  
Atomic Structure ◽  
Plasma Diagnostics ◽  
Calculated Data ◽  
Stellar Atmospheres ◽  
Oscillator Strengths ◽  
Atomic Data ◽  
Transition Rates ◽  
Laboratory Measurements

There is an on-going need for accurate oscillator strengths to be used in astrophysical applications, particularly in plasma diagnostics and in the modelling of stellar atmospheres and the interstellar medium. There are several databases in regular use which contain some of the required data, although often insufficiently complete, and sometimes not sufficiently accurate. In addition, several atomic structure packages are available through the literature, or from their individual authors, which would allow further calculations to be undertaken. Laboratory measurements provide an important check on the accuracy of calculated data, and the combined efforts of theorists and experimentalists have succeeded in providing data of an accuracy sufficient for some astrophysical applications. However, the insufficiency or inadequacy of atomic data is a continuing problem. We discuss in the context of appropriate examples some of the principal steps which researchers have taken to calculate accurate oscillator strengths, including both ab initio results and also various extrapolation processes which attempt to improve such results. We also present some examples of the main causes of difficulty in such calculations, particularly for complex (many-electron) ions, and indicate ways in which the difficulties might be overcome.

An ab initio study of conformations and IR spectra of 5-substituted 1,3-cyclopentadienes

2003 ◽  
Vol 81 (1) ◽  
pp. 14-30 ◽  
Author(s):  
Cory C Pye ◽  
James D Xidos ◽  
D Jean Burnell ◽  
Raymond A Poirier
Keyword(s):  
Ir Spectra ◽  
Ab Initio ◽  
Computational Study ◽  
Vibrational Frequencies ◽  
Ab Initio Study ◽  
Group 14

A computational study of 5-substituted cyclopentadienes is presented. The substituents considered are the group 14–17 elements of the second through fifth periods, saturated by hydrogens as needed to fulfill normal valence requirements. The conformational characteristics are examined and rationalized using bond–antibond interactions and steric arguments. Trends in vibrational frequencies are discussed and compared with experiment where possible.Key words:cyclopentadiene, ab initio, spectra.

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