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Keyword [ab initio]
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1. The Construction Of Molecular 3D-Structure In Herb Web Datebase And Study On SAR Of Herb Activity Components
2. Theoretical And Experimental Study On DNA Cross-Linking Induced By Two Nitrosoureas
3. Study On The Relationship Between Structures And Properties Of Five Serie Drug Compounds And Liquid Crystals Containing A Fluoro-Group
4. Synthesis Of Compounds Based On The β-phenylnapthalene Type And Screen Of Their Antitumor Activities
5. Study On 3-D Structure Model Of BK Channel
6. Ab Initio And DFT Studies On Intermolecular Hydrogen Bonds Between Azone And Ceramide
7. Mechanism Studies Of The Chemical Reactions Induced By Radiated Excess Electrons In Life-Related Systems
8. Thermodynamic Investigations Of Biomedical Titanium Alloys
9. An analysis of artificial rhodopsin mimics using multiconfigurational ab initio computations
10. Theoretical investigation of nitric oxide complexes: Nitric oxide with alkali metal atoms; reaction between nitric oxide and ozone
11. The interaction of beta-lactams and beta-lactam binding enzymes: A computational study using molecular modeling, semi-empirical, and ab initio methods
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