Force-field methods, calculation of molecular structure and energy

Force-field methods, calculation of molecular structure and energy by, 13,1 Free radical chain processes in aliphatic systems involving an electron-transfer reaction, 23, 271 Free radicals, and their reactions at low temperature using a rotating cryostat, study of, 8. I Free radicals, identification by electron spin resonance, 1, 284... 

Force-field methods, calculation of molecular structure and energy by, 13, 1... 

Force-field methods, calculation of molecular structure and energy by, 13, 1 Free radical chain processes in aliphatic systems involving an electron-transfer reaction, 23, 271... 

Allinger NL (1976) Calculation of molecular structure and energy for force-field methods. Adv Phys Org Chem 13 2-75... 

N. L. Allinger, Az/k Pfjys. Org. Chem., 13,1 (1976). Calculation of Molecular Structure and Energy by Force-Field Methods. 

N. 1.. Allinger, Curr. Contents, Phys. Chem. Earth Sci., 28(42), 18 (1988). This Week s Citation Classic. N, L. Allinger, Adi, Phys. Org. Chem., 13, 1 (1976). Calculation of Molecular Structure and Energy by Force-Field Methods. 

We continue to believe that the force-field method offers a rapid, convenient and reliable method for the determination of molecular structures and energies. While there are limitations to the method, as there are with each of the experimental methods, the usefulness of this technique now seems generally appreciated. We can forsee only a continuing expansion of the development and applications of force-field calculations in many areas of chemistry. 

ABSTRACT. Molecular mechanics is a computational scheme whereby one can calculate the structure of a molecule using a force Held which is developed from data derived either from experiment, or horn ab initio calculations.For those classes of compounds for which good data are available, the calculations give molecular structures and energies which are competitive with experiment, and they can be reliably used to make predictions. Since the calculation can be done one or two orders of magnitude more rapidly than experiment, they are pratically useful. The principle limitation of the method is when insufficient data exist for the force field to be fully developed for a particular class of compounds. Usually approximate data are available, and therefore an approximate force field can be developed, and the calculations can still be carried out, although with limited accuracy. 

Molecular recognition, chirality and, in monolayers at the air-water interface, 28, 45 Molecular structure and energy, calculation of, by force-field methods, 13,1... 

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