Zobrazeno 1 - 10
of 56
pro vyhledávání: '"Alfred H. Lowrey"'
Autor:
Richard S. Miller, Szczepan Roszak, Walter S. Koski, W. Andrzej Sokalski, Alfred H. Lowrey, Joyce J. Kaufman, P. C. Hariharan
Publikováno v:
International Journal of Quantum Chemistry. 24:375-391
Several years ago we embarked on a project to calculate optimal crystal-packing and crystal-structure parameters based on potential functions from energy-partitioned ab-initio intermolecular SCF calculations plus calculations of dispersion energy con
Publikováno v:
International Journal of Quantum Chemistry. 22:363-375
Ab initio MODPOT/VRDDO calculations have been carried out on RDX and α-,β-, and δ-HMX using our ab initio programs that incorporate several desirable options for calculations on large molecules. Among these are ab initio effective core model poten
Publikováno v:
Biopolymers. 58:577-591
We have obtained ab initio scale factors and assigned frequencies for the alanine-alanine peptide in water. Calculations were performed on the isolated acidic and basic Ala-Ala structures, two one-water basic Ala-Ala supermolecules, and one two-water
Publikováno v:
Journal of the Chemical Society, Perkin Transactions 2. :1381-1388
Calculation of the gas phase acidity of some hydrocarbons and nitrohydrocarbons is studied using direct (quantum mechanical) methods as well as a model equation, derived with the aid of correlation analysis, relating empirical values to computational
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 362:339-354
We have obtained ab initio scale factors for alanine · 1H2O supermolecules in acidic and basic solutions using the 4-31G, 4-31G∗, 6-31G∗∗ and 6-31+G∗∗ basis sets. After full optimization of each supermolecule, but prior to transformation o
Autor:
Michael C. Zerner, Krassimir K. Stavrev, Alfred H. Lowrey, Toomas Tamm, R. Andrew McGill, Andrew P. Baronavski, Jane K. Rice, Jeffrey C. Owrutsky
Publikováno v:
International Journal of Quantum Chemistry. 60:1595-1606
Experimental observations of the photoinduced excited-state lifetime of cis-stilbene have shown a distinct dependence on solvation processes. The rate of decay, dominated by a cis-trans isomerization, is more rapid in polar solvents than in nonpolar
Publikováno v:
Computers & Chemistry. 19:209-215
Linear solvation energy relationships (LSER) have been successfully used to correlate over 300 complex chemical and biochemical properties with small sets of descriptors related to fundamental characteristics of molecular structure and chemistry. Thi
Autor:
Alfred H. Lowrey, George R. Famini
Publikováno v:
Structural Chemistry. 6:357-365
The widespread application of computational techniques to studies in biology and chemistry has led to a quest for important characteristic properties that may be directly derived from these methods. The theoretical linear solvation energy relationshi
Publikováno v:
The Journal of Physical Chemistry. 99:5299-5307
Autor:
James L. Repace, Alfred H. Lowrey
Publikováno v:
Risk Analysis. 15:7-13