Ab initio analysis

Choi YM, Compson C, Lin MC, and Liu M. Ab initio analysis of sulfur tolerance of Ni, Cu, and Ni-Cu alloys for solid oxide fuel cells. J Alloys Compd 2007 427 25-29. 

The C—Br bond is anticlinal (ac) to the ring bisector in the prevailing conformer of2764 the syn form has higher energy by 30 kJ mol. The distal C—C bond in the ring is shorter by about 0.03 A than the adjacent bonds from a joint ED and ab initio analysis. The ac forms have been found to be predominant in 28 and 29 from vibrational spectra and ab initio calculations65. 

Vgand Z, parameters from a joint ED, MW and ab initio analysis for the so-called dynamic model. Mean values for the two conformers present in the vapor. rr (C2—C3), opposite to the COOH group(s). rfMean values. 

First-principles (ab initio) analysis methods for ions in solids are often limited in their representation of many-electron effects. Thus, although they have been useful for examining the... 

B. Mennucci, Hydrogen bond versus polar effects An ab initio analysis on n absorption spectra and N nuclear shieldings of diazines in solution. J. Am. Chem. Soc. 124, 1506 (2002)... 

A. Morita, S. Kato, An ab initio analysis of medium perturbation on molecular polarizabilities. J. Chem. Phys. 110, 11987-11998 (1999)... 

In order to make the time-consuming ab initio analysis of parts of energy hypersurfaces with polyatomic systems less tedious, an attempt was made to use CNDO/2 calculations for preliminary estimations of the structure and nature of saddle points. The following complexes were studied 0 0)2, (HF)2, (LiF, CH3OH. .. HF, CH2O. .. 

Thermodynamic and Ab Initio Analysis of the Controversial Enthalpy of Formation of Formaldehyde ... 

The study of chemical shift reveals a serious drawback inherent in the classical-quantum hybrid approach. The solvent effect on the oxygen chemical shift showed temperature dependence opposite to corresponding experimental results. An ab initio analysis with a small cluster suggested stongly that the ill behavior is originated from the lack of electron exchange between solute and solvent. Therefore an obvious direction of improvement of the RISM-SCF theory is to take the electron exchange into account. 

Seminario JM, Yan L (2005) Ab initio analysis of electron currents in thioalkanes. Int J Quantum Chem 102 711-723... 

C. Oldano and G. Barbero, An ab initio analysis of the second-order elasticity effect on nematic configurations, Phys. Lett. A, 110, 213 (1985]. 

Many computational chemistry techniques are extremely computer-intensive. Depending on the type of calculation desired, it could take anywhere from seconds to weeks to do a single calculation. There are many calculations, such as ab initio analysis of biomolecules, that cannot be done on the largest computers in existence. Likewise, calculations can take very large amounts of computer memory and hard disk space. In order to complete work in a reasonable amount of time, it is necessary to understand what factors contribute to the computer resource requirements. Ideally, the user should be able to predict in advance how much computing power will be needed. 

The mechanism of addition of allylzinc reagents to vinylmetallics (including vinyllithium) has been probed using DFT calculations with both the metallo-ene and metallo-Claisen processes being studied. Finally, an ab initio analysis of the structures of lithium and sodium pentadienyl points to the stability of a U-shaped structure which maximises metal centre coordination. ... 

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