Density Functional Theory Study of Water Diffusion and Clustering on Pd（111）

1 INTRODUCTION The interaction of water molecules with metal sur- faces plays a vital role in a number of important pro- cesses, such as corrosion, heterogeneous catalysis, electrochemical processes in aqueous solutions, hydrogen production, etc.[1] The structure and pro- perties of water adsorbed on well-defined metal sur- faces have been the subject of numerous experi- mental and theoretical investigations. There have been a number of experimental studies of water on metal surfaces throu…     

Hydrothermal Synthesis, Crystal Structure and Fluorescent Property of a New Zinc Carboxylate-phosphonate： [Zn3（O3PCH（CH3）COO）2（H2O）]

1 INTRODUCTION Many efforts have been devoted to the synthesis of metal organophosphonates during the past three decades because of their rich variety of structural chemistry as well as their practical or potential applications in the areas of adsorption/desorption[1, 2], catalysts[3, 4], meso-/microporous materials[5～7] and intercalation chemistry[8～16]. One encouraging deve- lopment direction is the use of phosphonic acids with bi- and trifunctional groups, such as amino, hydroxyl and…     

Application of PCA and HCA to the Structure-activity Relationship （SAR） Study of Fluoroquinolones

1 INTRODUCTION The earliest antibacterial agents used as chemo- therapeutic drugs in the 1920s were synthetic agents, such as sulponamides. Since the discovery of peni- cillin and its entry into clinical use in the 1940s, the field has been dominated over the past 50 years by natural products or their semi-synthetic derivatives. The fluoroquinolones are the only synthetic anti- bacterial agents to rival β-lactams for impact in clinical usage in the antibacterial field. In recent years, …