منابع مشابه
Ab Initio Study of Vinblastine-Tubulin Anticancer Complex
Vinblastine is an important anticancer agent known to diminish microtubule assembly. Ab initio calculations are applied to examine the structural properties and different energies of vinblastine-tubulin complex in different dielectric constants and temperatures. The aims of this work are discovery the best optimized structure and thermodynamic properties of vinblastine-tubulin complex ...
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Polycyclic aromatic hydrocarbons (PAHs) are a class of compounds consisting of more than twobenzene rings fused in a linear, angular, or clustered arrangement and do not contain hetero atomsor carry subsistent. PAHs originate from various sources. They are primarily formed byincomplete combustion of carbon-containing fuels such as wood, coal, diesel, fat, or tobacco. Thepresent study reports an...
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Two types of hydride electxodes are potential candidates to replace the Cd elecsode in NilCd batteries, One is of the A type where A is a rare earth metal or mixture thereof, and B is the transition metal. The other is commonly referred to as A type. A , type alloys with partial substitution of the B element in A type hydride material (Ovonic) with Co, Mn, Al, and Fe were studied (A compo...
متن کاملpKa predictions of some aniline derivatives by ab initio calculations
: In this work, different levels of theory containing HF, B3LYP, and MP2 with different basis sets such as 6-31G, 6-31G*, 6-311G, 6-311+G, 6-31+G*, 6-31+G are used to predict relative acidity constants of some aniline derivatives. Three different kinds of radii containing UAHF, Bondi, and Pauling are used to study how cavity forms change acidity constants. In all cases, DPCM model is used to si...
متن کاملJust How Ab Initio Is Ab Initio Quantum Chemistry?
Quantum Mechanics has been the most spectacularly successful theory in the history of science. As is often mentioned the accuracy to which the gyromagnetic ratio of the electron can be calculated is a staggering nine decimal places. Quantum Mechanics has revolutionized the study of radiation and matter since its inception just over one hundred years ago. The impact of the theory has been felt i...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 1997
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.56.1625