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Jul 11, 2020 · Trong thời đại toàn cầu hóa, hội nhập kinh tế là xu hướng tất yếu đối với tất cả các quốc gia, kể cả Việt Nam. Bài viết này sẽ giúp chúng ta hiểu ...
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2020, Human Resource Management Textbook. Là một trong những môn học tiên quyết cung cấp kiến thức cơ bản về quản trị nguồn nhân lực, giáo trình “Quản trị nguồn nhân lực” này giúp cho nhà quản trị biết phải làm thế nào để quản trị nguồn nhân lực doanh nghiệp mình một cách có hiệu quả dưới sự biến động ...
- Hoang-Tien Nguyen
- Introduction
- Computational Methods
- Results
- Conclusions
- Acknowledgements
The interest in divalent carbon compounds has been revitalized by the discovery of highly stable nucleophilic N-heterocyclic carbenes (NHCs) by Arduengo in 1991.1,2 Due to their σ-donor capabilities, ease of preparation, functionalization,3,4 and strong metal–ligand interactions that allow stable multi-metallic arrangements,5–7 NHCs constitute a pr...
Density functional theory calculation
Geometry optimization of the molecules was carried out without symmetry constraints using Turbomole 6.0 (ref. 44) and Gaussian 09 (ref. 45) at the BP86 (ref. 46 and 47)/def2-SVP48 level of theory. The former defined the coordinates of the molecules before the latter was utilised for optimizing the calculations. The molecules were also calculated by vibrational frequencies at the same functional to confirm that the structures were in global minimum on the potential energy surface (PES). For th...
Molecular docking simulation
All calculations for molecular docking simulation were investigated using the MOE 2015.10 software. The structural information of the proteins (ACE2 and PDB6LU7) and the structures of 6 potential drugs were required in order to implement the molecular docking. The structures were used to simulate the interactions between the drugs and proteins, and then to evaluate the bonding and docking score energy results. The results included the potential drug configurations, docking score (DS) energy,...
Structures and energies of lighter tetrylene complexes
The optimized geometry with bond length, bond angle and bending angle of NHE–Ag, NHE–Ag-bis, and ligands NHE (E = C, Si, and Ge) are shown in Fig. 1, 2, and 3, respectively. The calculated Ag–E bond lengths of NHE–Ag (E = C, Si, and Ge), i.e. Ag–C, Ag–Si and Ag–Ge are 2.076 Å, 2.338 Å, and 2.448 Å, respectively. These results are consistent with the work on less-bulky N-heterocyclic carbene, silylene, and germylene complexes of AgCl investigated by Frenking et al.58 In detail, the calculated...
Bonding analysis of lighter tetrylene complexes
Table 1 shows the results of the NBO partitioning analysis, including Wiberg Bond Indices (WBI) and natural partial charge (NPA) of the NHE–Ag and NHE–Ag-bis complexes. The calculated partial charges show that the metal fragments AgCl and (AgCl)2 in the complexes always carry a negative charge from NHC–Ag (−0.23 e) and NHC–Ag-bis (−0.44 e). The magnitude of charge donation to the AgCl fragment in the NHE–Ag and NHE–Ag-bis complexes is lower than the corresponding donation observed from other...
Docking simulation on ACE2 and PDB6LU7 proteins
Molecular docking simulation was used to investigate the interactions of the silver–carbene NHC–Ag and bis-silver–carbene NHC–Ag-bis with two proteins, including ACE2 in the human body and PDB6LU7 of SARS-CoV-2. In detail, we determined whether or not the silver–carbene NHC–Ag and bis-silver–carbene NHC–Ag-bis interact with the ACE2 and PDBLU7 proteins and inhibit their actions, and weaken them compared to their original state. The docking score energy (DS) and root-mean-square deviation (RMS...
The calculated equilibrium structures of the NHC–Ag and NHC–Ag-bis complexes reveal that the NHC tetrylene ligands bond in a head-on mode to the AgCl and (AgCl)2 bis-silver chloride fragments, while the NHE (E = Si and Ge) ligands bond in a side-on configuration to AgCl and (AgCl)2. The calculated BDEs suggest that the NHE–AgCl bond strength decrea...
Nguyen Thi Ai Nhung thanks Prof. Dr Gernot Frenking for allowing the continuous use of her own resources within Frenking's group. The programs used in the studies were run viathe Erwin/Annemarie clusters operated by Reuti (Thomas Reuter) at the Philipps-Universität Marburg, Germany. This research is funded by the Vietnam National Foundation for Sci...
- Thanh Q. Bui, Huynh Thi Phuong Loan, Tran Thi Ai My, Duong Tuan Quang, Bui Thi Phuong Thuy, Vo Duy N...
- 2020
Nguyen Tien Hoa. 2021 15th international conference on ubiquitous information management and …. The 2011 International Conference on Advanced Technologies for …. 2020 IEEE Eighth International Conference on Communications and Electronics …. VD Nguyen, H Haas, K Kyamakya, JC Chedjou, TH Nguyen, S Yoon, ... Proceedings of the 7th ...
Iranian Journal of Science and Technology, Transactions of Mechanical …, 2023. 2. 2023. New vibration model to analyze the correlation of components in the washing machine suspension system. NT Hoa, NN Khoa, NTB Ngoc. Advances in Engineering Research and Application: Proceedings of the …, 2020.
TIẾN HÓA VÀ ĐA DẠNG SINH HỌC. C VIỆN NÔNG NGHIỆP - 2020LỜI NÓI ĐẦUCác loài sinh vật sống quanh ta vô cùng đa dạng và phong phú, nhưng nguồn gốc của chúng, mối quan hệ giữa các loài và nguyên nhân tạo sự đa dạng phong phú nh . vậy thì nhiều người vẫn còn chưa rõ. Mặt ...
