Ab initio

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  • Tuyển tập báo cáo các nghiên cứu khoa học quốc tế ngành hóa học dành cho các bạn yêu hóa học tham khảo đề tài: Silicon and Germanium Nanostructures for Photovoltaic Applications: Ab-Initio Results

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  • Tuyển tập báo cáo các nghiên cứu khoa học quốc tế ngành hóa học dành cho các bạn yêu hóa học tham khảo đề tài: Ab Initio Prediction of Boron Compounds Arising from Borozene: Structural and Electronic Properties

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  • Tuyển tập các báo cáo nghiên cứu về y học được đăng trên tạp chí y học Minireview cung cấp cho các bạn kiến thức về ngành y đề tài: Anopheles gambiae genome reannotation through synthesis of ab initio and comparative gene prediction algorithms...

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  • A. flavus A. flavus AA - viết tắt của Arachidonic Acid aAI-1 aAI-1 ab initio gene prediction abambulacral thiếu chân mút, thiếu chân ống ABC viết tắt của Association of Biotechnology Companies ABC Transport Proteins protein vận chuyển ABC ABC Transporters nhân tố vận chuyển ABC abdomen bụng, phần bụng abdominal limbs (các) phần phụ bụng abdominal muscle cơ bụng abdominal pores

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  • Quantum Field Theory is now well recognized as a powerful tool not only in Particle Physics but also in Nuclear Physics, Condensed Matter Physics, Solid State Physics and even in Mathematics. In this book some current applications of Quantum Field Theory to those areas of modern physics and mathematics are collected, in order to offer a deeper understanding of known facts and unsolved problems.

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  • Still, a full understanding of nanowire physics cannot be achieved without a combination of these advanced characterizations with first principles (ab initio) calculations and methods to model their nano-scale characteristics and/or device performances. This volume is intended to orient the reader in the fast developing field of semiconductor nanowires, by providing a series of self-contained monographs focusing on various nanowire-related topics.

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  • Sulfur is the element with the largest number of solid allotropes. Most of these consist of unbranched cyclic molecules with ring sizes ranging from 6 to 20. In addition, polymeric allotropes are known which are believed to consist of chains in a random coil or helical conformation. Furthermore, several high-pressure allotropes have been characterized. In this chapter the preparation, crystal structures, physical properties and analysis of these allotropes are discussed.

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  • The contributed articles are presented in two volumes. The readers interested in ex- perimental studies of graphene are referred to the fi rst volume. The second volume contains theoretical contributions, divided into fi ve Sections. In Part I ab initio studies of the electronic structure of graphene in the presence of defects and impurities are described. In Part II the theory of graphene nano-fl akes and nano-ribbons is presented.

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  • Assadi et al. Nanoscale Research Letters 2011, 6:357 http://www.nanoscalereslett.com/content/6/1/357 NANO REVIEW Open Access Structural and electronic properties of Eu- and Pd-doped ZnO Mohammad Hussein Naseef Assadi1,2, Yuebin Zhang2, Rong-Kun Zheng1, Simon Peter Ringer1 and Sean Li2* Abstract Doping ZnO with rare earth and 4d transition elements is a popular technique to manipulate the optical properties of ZnO systems. These systems may also possess intrinsic ferromagnetism due to their magnetic moment borne on 4f and 4d electrons.

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  • In the Biomedical Applications of Biophysics, Volume 3 of the Handbook of Modern Biophysics, the authors have added to the topics introduced in Volume 1, Fundamental Concepts in Biophysics. These additional topics help trace the broad field of biophysics. Patrice Koehl starts the book with an introduction to protein structure prediction based on energetics, homology modeling, and ab-initio calculations. Dickey and Faller follow with a “how-to approach” to model biomembranes.

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  • Derivatives or Integrals of a Chebyshev-approximated Function If you have obtained the Chebyshev coefficients that approximate a function in a certain range (e.g., from chebft in §5.8), then it is a simple matter to transform them to Chebyshev coefficients corresponding to the derivative or integral of the function. Having done this, you can evaluate the derivative or integral just as if it were a function that you had Chebyshev-fitted ab initio. The relevant formulas are these: If ci , i = 0, . . . , m − 1 are the coefficients that approximate a function f in equation (5.8.9)...

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  • The exocyclic hydroxymethyl group of the -D-1-amino-1-deoxyglucopyranose can rotate around the carbon-carbon bond. Potential energy surface for this rotation has been investigated using ab initio quantum chemical methods. Relevant stationary points, including for the first time rotational transition states have been characterized by full geometry optimization using basis sets 6-31G(d) and 6-31G(2d,lp). There is a total of six stationary points along the hydroxymethyl rotational surface, including three minima and three transition states were identified.

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  • The structure of the complex between the minor groove binder netropsin and d(GGCCAATTGG) was determined via single-crystal X-ray tech-niques. The structure was refined to completion usingrefmac5.1.24, result-ing in a residual R-factor of 20.0% (including 68 water molecules). Using crystal engineering and cryocooling techniques, the resolution could be enhanced to 1.75 A ˚ , resulting in an unambiguous determination of the drug conformation and orientation.

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