Ab initio untersuchungen an frühen ausscheidungsphasen der aluminium( magnesium )kupfer legierungen

... sich die Abstände der fiktiven (100)-AlAbbildung 17: Konfiguration 2a – Darstellung der Relaxation Ebenen (s Abbildung 17) zu der in der sich der nächsten Nachbarn Der fiktive Ebenenabstand zu ... Cu-Atome im Abstand NN relaxieren, um 2% aufeinander zu und verkürzen so ihren Abstand auf 278 pm Die CuAbbildung 23: Konfiguration 3c – CuAtome im Abstand a0 bewegen sich voneinander we...

Ngày tải lên: 02/12/2015, 01:10

... CÔNG NGHỆ NANO NGUYỄN HOÀNG TUYẾN TÍNH TOÁN MỘT SỐ THÔNG SỐ ĐẶC TRƯNG CHO TÍNH CHẤT ĐIỆN TỬ CỦA VẬT LIỆU NANO DIAMONDOIDS (C10H16-C87H76) BẰNG PHƯƠNG PHÁP AB INITIO Chuyên ngành: Vật liệu Linh ... tiến hành thực luận văn "Tính toán số thông số đặc trưng cho tính chất điện tử vật liệu nano diamondoids (C10H16C87H76) phương pháp ab i...

Ngày tải lên: 12/03/2014, 12:08

... contact area of the Nt amidinium end (NAE) was investigated by evaluating the interaction energies and hydrogen positions of the end fragment and the bases of base pair T8 -A2 5 and base G9 (Table ... base pair binding For example, the minor groove width in uences the extent of van der Waals’ interactions between the drug and the floor and walls of...

Ngày tải lên: 16/03/2014, 22:20

... [pPBCab] containing the penDE gene of P chrysogenum without and with induction (note formation of the 29-kDa and 11-kDa subunits in lane 2); lanes and 4, E coli [pULCTab] containing the penDE gene ... 15-min pulse of [35S]methionine/[35S]cysteine Lanes 3, 6, 9, 12 and 15 were not induced In the autoradiography, note the formation of a 40-kDa labelled protein...

Ngày tải lên: 31/03/2014, 01:20

... to: • Obtain a rough overview about molecular structures and properties • Quickly pre-optimize structures for higher-level ab- initio calculations • Generate reasonable molecular structures for ... http://www.scl.ameslab.gov/MacMolPlt J Mol Graphics Mod., 16, 1998, 133-138, [4] ArgusLab 4.0.1, Mark A Thompson, Planaria Software LLC, Seattle, WA, http://www.arguslab.com [5] The Role of Da...

Ngày tải lên: 28/04/2014, 10:38

... HOMO and LUMO states for the pure and alloyed 32-atoms NCs Due to the Td symmetry of the initial systems, the HOMO state forms a degenerate triplet before the relaxation, and therefore, for a ... (NCs) embedded in wide band gap SiO2 matrices, and free-standing SiGe mixed nanowires (NWs) These systems have been chosen for their application in photovoltaics, and therefore our re...

Ngày tải lên: 21/06/2014, 17:20

... generalized gradient approximation (GGA), in terms of structural and electronic properties of two boron compounds, B60H12 and B228H24, in which the molecule of borozene can be considered as the building ... basis of stability for boron planar clusters Szwacki et al [15] have discussed about the regions of aromaticity of borozene and since this molecule can be indica...

Ngày tải lên: 22/06/2014, 00:20

... [7], RT-PCR, and a new proteomic dataset of mosquito mass spectrometry peptides Results Synthesis of comparative and ab initio gene prediction algorithms The GENSCAN, GeneMark and SNAP prediction ... genetics and proteomics Comparative gene prediction algorithms yield annotations with high specificity and reliability, while ab initio gene prediction a...

Ngày tải lên: 14/08/2014, 16:21

... magnetic-dipole linear response polarizability tensor which marked the pathway to the calculation of optical rotation 63 Ab initio calculations for computing optical rotation were first implemented in ... Chapter Computing Chiroptic Properties 3.1 Introduction to Computing Optical Rotation Ab initio calculation of optical rotation is of relatively new interest,...

Ngày tải lên: 13/11/2014, 09:11

Ngày tải lên: 14/11/2014, 13:35

... liên kết hiđrơ • Xác định đ ợc cẩu trúc đám H ydrazin gắn kết lên Protein • Tìm đư ợc vị trí gắn kết phối tử H ydrazin phân tử Protein phối tử H ydrazin, vị trí gắn kết tốt khơng phải vị trí cho ... h iên cứu gắn kết phối tử n h ỏ lên phân tử lớn, yếu tố ảnh hưởng đến k h ả gắn kết, từ x ác định vị trí phân tử lớn m phân tử nhỏ...

Ngày tải lên: 18/03/2015, 15:53

... Đồ án tốt nghiệp Thỏng Nhit (0C) m (%) 19 65 23 68 25 75 30 82 32 86 35 88 37 90 33 86 28 84 10 26 81 11 21 73 12 18 68 100 90 80 70 60 50 40 30 20 10 T1 T2 T3 T4 T5 T6 T7 T8 T9 T10 T11 T 12 ... 46 2. 1 CN C THIT K, T CHC THI CễNG 46 2. 1.1 Thi hn thi cụng 46 2. 1 .2 n v thi cụng 46 2. 2 CC BIN PHP THI CễNG 46 2. 2.1 Chn hng thi cụng ton tuyn 47 2. 2 .2 Chn ... 10 11 12 7...

Ngày tải lên: 23/06/2015, 00:22

... AB INITIO AND DFT INVESTIGATION OF THE MECHANISM AND HYDRATION PATTERN OF SIALIDASE AND ITS INHIBITORS KRISHNAN CHANDRASEKARAN M.S (By Research) Chemistry National University of Singapore A THESIS ... substituents of tamiflu 170-172 Figure 40-44, C6 substituents of tamiflu 174-175 xi SUMMARY This research study addresses the ab initio and DFT inv...

Ngày tải lên: 11/09/2015, 09:15

... AB INITIO KINETIC MODELING OF GAS PHASE RADICAL REACTIONS SUN WENJIE (B Eng., Dalian University of Technology, China) A THESIS SUBMITTED FOR THE DEGREE OF DOCTOR OF PHILOSOPHY DEPARTMENT OF ... predicting capabilities of ab initio calculations for gas phase radical reactions Ab initio kinetic studies are applied to 1) low temperature atmospheric o...

Ngày tải lên: 11/09/2015, 09:15

... Electron Transport Study of Two- terminal Molecular Electronic Devices Using Ab Initio Methods Zou Xu (B Eng., University of Science and Technology of China, P R China) A ... of microelectronic devices As a result, molecular electronic systems built with molecular electronic devices could be miniaturized continuously The first step to the success of...

Ngày tải lên: 05/10/2015, 19:03