Energy trends

Gerber, P. R., Mark, A. E., van Gunsteren, W. F. An approximate but efficient method to calculate free energy trends by computer simulation Application to dihydrofolate reductase-inhibitor complexes. J. Comp. Aid. Mol. Desgn 7 (1993) 305-323... 

To obtain qualitative information about a molecule, such as its moleculip orbitals, atomic charges or vibrational normal modes. In some cast semi-empirical methods may also be successfully used to predict energy-trends arising from alternate conformations or substituent effects in qualitative or semi-quantitative way (but care must be taken in this area). 

To provide long-term energy trends to the Department, President, Congress and the public, the DOE set up a statistics division called the Energy Information Administration. The federal govern-... 

From Exercise 21-4 we see that the decreasing ionization energies observed for the alkaline earth atoms are readily explained in terms of their increasing size moving down in the periodic table. Notice that the ionization energy trend going down in the periodic table is the same as the trend going to the left in the periodic table. 

It is worth noticing that, besides silicon, other donors in gallium or arsenic sites can be neutralized as well by hydrogen in GaAs (Pearton et al., 1986). An interesting feature is the dissociation energy trend of... 

Uyterlinde, M. A., Martinus, G. H. and van Thuijl, E. (2004). Energy Trends for Europe in a Global Perspective. Baseline Projections by Twelve E3 -Models in the CASCADE MINTS Project. ECN Report C-04-094. www.energytransition.info/ cascade mints. 

ExxonMobil (2004). A report on energy trends, greenhouse gas emissions and alternative energy, Houston, TX. 

Both alkyl radicals and carbocations are electron-deficient species, and the structural features that stabilize carbocations also stabilize radicals. Alkyl radicals are stabilized by adjacent lone-pair-bearing heteroatoms and it bonds, just as carbocations are, and the order of stability of alkyl radicals is 3° > 2° > 1°. However, there are two major differences between the energy trends in carbocations and alkyl radicals. 

Fig. 44. Proton interaction energy trend along an approach path to the aziridine N. as obtained a) by the electrostatic approximation, b) by the Hartree approximation, c) by SCF computations (GTO wave function)...

T1C1). These differences are related to lattice energy trends (see Topics D6 and E4). 

---