XO: An extended ONIOM method for accurate and efficient modeling of large systems

Calculation of large complex systems remains to be a great challenge, where there is always a trade‐off between accuracy and efficiency. Recently, we proposed the extended our own n‐layered integrated molecular orbital (ONIOM) method (XO) (Guo, Wu, Xu, Chem. Phys. Lett. 2010 , 498, 203) which surmounts some inherited limitations of the popular ONIOM method by introducing the inclusion‐exclusion principle used in the fragmentation methods. The present work sets up general guidelines for the construction of a good XO scheme. In particular, force‐error test is proposed to quantitatively validate the usefulness of an XO scheme, taking accuracy, efficiency and scalability all into account. Representative studies on zeolites, polypeptides and cyclodextrins have been carried out to demonstrate how to strive for high accuracy without sacrificing efficiency. As a natural extension, XO is applied to calculate the total energy, fully optimized geometry and vibrational spectra of the whole system, where ONIOM becomes inapplicable. © 2012 Wiley Periodicals, Inc.     

3D dif fractive lenses to overcome the 3D Abbe subwavelength dif fraction limit

The innovative radiating structures as a conical millimeter wave FZP lens are proposed for subwavelength focusing.The results of FDTD simulation and experimental verification are discussed.It has been shown that in contrast to the flat diffractive optics the curvilinear 3D diffractive conical optics is capable of overcoming 3D Abbe barrier with a focal distance F greater than 2λ.The focal intensity distribution for such type of lenses is not circularly symmetric and thus the focal spot in the high numerical aperture case is no longer an Airy pattern.These results may find useful applications in optical microscopes,including"reverse-microscope",nondestructive testing,microoptics,and nanooptics.     

Reaction of 3-azidoisoxazoles with active methylene compounds

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Conformational polymorphs of 22‐cyano‐N‐methyl‐5‐phenylpent‐2‐en‐4‐ynamide

Although the two polymorphic modifications, (I) and (II), of the title compound, C₁₃H₁₀N₂O, crystallize in the same space group (P2₁/c), their asymmetric units have Z′ values of 1 and 2, respectively. These are conformational polymorphs, since the mol­ecules in phases (I) and (II) adopt different rotations of the phenyl ring with respect the central 2‐cyano­carboxy­amino­prop‐2‐enyl fragment. Calculations of crystal packing using Cerius² [Molecular Simulations (1999). 9685 Scranton Road, San Diego, CA 92121, USA] have shown that (I) is more stable than (II), by 1.3 kcal mol^?1 for the crystallographically determined structures and by 1.56 kcal mol^?1 for the optimized structures (1 kcal mol^?1 = 4.184 kJ mol^?1). This difference is mainly attributed to the different strengths of the hydrogen bonding in the two forms.