abstract sheath blight is an important rice disease in the mazandaran province of iran. biological control of this disease as alternative of chemical control with propiconazol (tilt) fungicide, examined with 3 biological products, trichodermin ab, trichodermin b and subtilin produced in iran. at first in the laboratory, fungi and bacterium isolated and purified from these products, and their ab...

in this study, the interaction between no2+ cation and hen (n = 1-7) clusters is investigated by means of ab initio calculations at mp2/aug-cc-pvtz and qcisd/aug-cc-pvtz computational levels. the first and second solvation shells were obtained while n atom of no2+ interacts with five and two he atoms, respectively. stabilization energies of the studied complexes including basis set superpositio...

an ab initio and density functional theory (dft) study about conformational analysis of tripeptide model hco−gly−l−ile−gly−nh2 is presented. the tripeptide was scanned about initial, central, and final residues, separately while for every scanning procedure the two other residues had been kept in the β conformation and side chain (sc) dihedral angles were maintained on the gauche− (g‾) state (χ...

the results of mndo, am1 and pm3 semi-empirical calculations and hf/6-31g*, mp/6-31g*, mp2/6-311+g**, and b3lyp/6-311g** and qcisd/6-31g* ab initio methods for angle strain and conjugation effects in twist-boat, boat, and half-chair geometries of (z,z,z)-cycloocta-1,3,5-triene indicate that all methods, except pm3, predict wrong ordering of the conformations.

ab initio calculations at hf/6-31g* level of theory for geometry optimization and mp2/6-31g*//hf/6-31g*for total energy calculation are reported for z-cyclooctene (1). the most favorable conformation of 1 is theunsymmetric boat-chair (1-bc) geometry. potential energy profiles for two different boat-chair/boat-chairinterconversion processes were calculated. the process via a chair transition sta...