نتایج جستجو برای: computational study

تعداد نتایج: 4178177  

2008
Emily M. Bender Fei Xia Erik Bansleben

We present the design of a professional master’s program in Computational Linguistics. This program can be completed in one-year of full-time study, or two-three years of part-time study. Originally designed for CS professionals looking for additional training, the program has evolved in flexibility to accommodate students from more diverse backgrounds and with more diverse goals.

Journal: :Journal of Computational and Applied Mathematics 1992

Journal: :Material Science Research India 2006

Journal: :physical chemistry research 0
abdulfatai adabara siaka ahmadu bello university, zaria adamu uzairu sulaiman idris hamza abba

reaction mechanism among indoline-2,3-dione, pyrrolidine-2-carboxylic acid and (z)-2-(1-(2-hydroxynaphthalen-1-yl)ethylidene)hydroxycarboxamide to form 1’-((((aminooxy)carbonyl)amino)methyl)-2’-(1-hydroxynaphthalen-2-yl)-2’-methyl-1’,2’,5’,6’,7’,7a’-hexahydrospiro[indoline-3,3’-pyrrolo[1,2-a]imidazole-2-one was investigated using density functional theory (dft) at b3lyp basis theory. the three-...

Journal: :physical chemistry research 0
roghayeh roghayeh majdan‒cegincara department of chemistry, tabriz branch, islamic azad university, tabriz, iran rahim ghadari computational chemistry laboratory, department of organic and biochemistry, faculty of chemistry, university of tabriz, 5166616471 tabriz, iran rahim hosseinzadeh-khanmiri department of chemistry, tabriz branch, islamic azad university, tabriz, iran

the conformational analysis of the organic compounds specially the biologically active natural products has attracted the consideration of different research groups. therefore, in the present study the mp2/6-311+g(d,p)//b3lyp/6-311+g(d,p) level of theory was used to study the conformations of dapdiamide d. the identity of interactions in selected conformers was studied using atom in molecule ap...

Reaction mechanism among indoline-2,3-dione, pyrrolidine-2-carboxylic acid and (Z)-2-(1-(2-hydroxynaphthalen-1-yl)ethylidene)hydroxycarboxamide to form 1’-((((aminooxy)carbonyl)amino)methyl)-2’-(1-hydroxynaphthalen-2-yl)-2’-methyl-1’,2’,5’,6’,7’,7a’-hexahydrospiro[indoline-3,3’-pyrrolo[1,2-a]imidazole-2-one was investigated using density functional theory (DFT) at B3LYP basis theory. The three-...

Dasatinib is a tyrosine kinase inhibitor (TKI) that is used to treat chronic myeloid leukemiaand in the management of ulcerative colitis (UC) and to provide appropriate results in treatment. Dasatinib is significantly higher and faster than full cytogenetic and large molecular responses as compared to imatinib. In the recent study, using the NMR data, thermochemical properties of the dasa...

Journal: :international journal of bio-inorganic hybrid nanomaterials 0

one-pot, four-component procedure for the synthesis of a small library of new chiral spiro- oxindolopyrrolidines with high regio-, diastereo- (>99:1 dr), and enantioselectivity (up to 80% ee) is described. in this process, the regio- and stereochemical 1,3-dipolar cycloaddition of azomethine ylides, which were generated insitu by the reaction of isatin derivatives and sarcosin,with optically ac...

Journal: :journal of physical & theoretical chemistry 2015
f. r. nikmaram j. najafpour m. ashrafi shahri

ab initio calculations at the density functional theory (dft) and the second-order møller−plessetperturbation theory levels with 6-31+g(d), 6-31g(d) basis sets for non-metal atoms and lanl2dzfor metal have been performed for the adsorption of dimethyl methylphosphonate (dmmp) on znoby gaussisn 98 program. the calculated rotational constants by b3lyp/6-31g(d) are in moreagreement with the experi...

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