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Exploring the synthesis, structure, spectroscopy and biological activities of novel 4-benzylidene-1-(2-(2,4-dichloro phenyl)acetyl) thiosemicarbazide derivatives: An integrated experimental and theoretical investigation 期刊论文
SAUDI PHARMACEUTICAL JOURNAL, 2023, 卷号: 31, 期号: 12, 页码: 13
作者:  Waheed, Mahnoor;  Idris, Sana;  Jan, Faheem;  Alam, Aftab;  Ibrahim, Muhammad;  Alasmari, Abdullah F.;  Alharbi, Metab;  Alasmari, Fawaz;  Khan, Momin
收藏  |  浏览/下载：2/0  |  提交时间：2025/04/27
Thiosemicarbazone  alpha-amylase inhibition  Anti-oxidant  NMR spectroscopy  Structure activity relationship  DFT  Molecular docking  
Ab initio Molecular Dynamics Study of Local Atomic Structure Evolution of U-Zr Alloy Melts upon Solidification 期刊论文
ACTA METALLURGICA SINICA-ENGLISH LETTERS, 2023, 页码: 10
作者:  Liu, Mingfeng;  Wang, Jiantao;  Shi, Yongpeng;  Zhu, Heyu;  Sun, Yan;  Liu, Peitao;  Chen, Xing-Qiu
收藏  |  浏览/下载：8/0  |  提交时间：2024/01/07
Local atomic structure  Molecular dynamics  Solidification  U-Zr alloy melts  
Core structures and planar faults associated with < 111 > screw superdislocations in B2 alloys) 期刊论文
INTERMETALLICS, 2019, 卷号: 110, 页码: 8
作者:  Yan, J. X.;  Zhang, Z. J.;  Li, K. Q.;  Xia, Z. Y.;  Yang, J. B.;  Zhang, Z. F.
收藏  |  浏览/下载：176/0  |  提交时间：2021/02/02
Molecular dynamics simulation  Dislocation geometry and arrangement  Planar faults  Intermetallics  Dislocation structure  
Growth of alpha-axis ZnO films on the defective substrate with different O/Zn ratios: A reactive force field based molecular dynamics study 期刊论文
Journal of Alloys and Compounds, 2015, 卷号: 628, 页码: 317-324
作者:  L.;  Shahzad Liu, M. B.;  Qi, Y.
收藏  |  浏览/下载：153/0  |  提交时间：2015/05/08
Zinc Oxide  Non-polar Thin Films  Atomic Scale Structure  Point Defects  Molecular Dynamics Simulations  Atomic Layer Deposition  Beam Epitaxy  Thin-films  Zinc-oxide  Plane  Sapphire  Homoepitaxial Growth  Optical-properties  Temperature  Orientation  Nanogenerators  
First-principles study of the bonding characteristics of TiAl(111)/Al2O3(0001) interface 期刊论文
Intermetallics, 2015, 卷号: 60, 页码: 58-65
作者:  B. D.;  Dai Wang, J. H.;  Wu, X.;  Song, Y.;  Yang, R.
收藏  |  浏览/下载：108/0  |  提交时间：2015/05/08
Intermetallics  Oxidation  Ab-initio Calculations  Phase Interfaces  Alpha-al2o3 0001 Surface  Initio Molecular-dynamics  Titanium Aluminide  Alloys  Augmented-wave Method  Ti-al Intermetallics  Ab-initio  Oxidation Behavior  Gamma-tial(111) Surface  Electronic-structure  Universal Features  
Using a scalar parameter to trace dislocation evolution in atomistic modeling 期刊论文
Computational Materials Science, 2015, 卷号: 96, 页码: 85-89
作者:  J. B. Yang;  Z. F. Zhang;  Y. N. Osetsky;  R. E. Stoller
收藏  |  浏览/下载：184/0  |  提交时间：2015/01/14
Dislocation  Nye Tensor  Atomistic Modeling  Simulation  Plastic  Deformation  Molecular-dynamics  Core Structure  Simulations  Boundary  Crystal  
Growth of topological crystalline insulator SnTe thin films on Si(111). substrate by molecular beam epitaxy 期刊论文
Surface Science, 2014, 卷号: 621, 页码: 104-108
作者:  C. H. Yan;  H. Guo;  J. Wen;  Z. D. Zhang;  L. L. Wang;  K. He;  X. C. Ma;  S. H. Ji;  X. Chen;  Q. K. Xue
收藏  |  浏览/下载：164/0  |  提交时间：2014/03/14
Topological Crystalline Insulator  Electronic Structure  Molecular Beam  Epitaxy  Scanning Tunneling Microscopy  Angle-resolved Photoemission  Spectroscopy  Experimental Realization  Bi2se3  Bi2te3  Phase  
Computational materials discovery: the case of the W-B system 期刊论文
Acta Crystallographica Section C-Crystal Structure Communications, 2014, 卷号: 70, 页码: 85-U50
作者:  X. Y. Cheng;  X. Q. Chen;  D. Z. Li;  Y. Y. Li
收藏  |  浏览/下载：188/0  |  提交时间：2014/04/18
Computational Materials Discovery  Crystal Structure  Tungsten Borides  Phase Stabilities  Mechanical Properties  Density Functional Theory  Variable-compositional Evolutionary Search  Crystal-structure Prediction  Initio Molecular-dynamics  Total-energy  Calculations  Transition-metal Borides  Augmented-wave Method  Tungsten  Tetraboride  Mechanical-properties  Superhard Materials  Solid-solutions  Single-crystal  
Pressure induced metallization of SiH4(H-2)(2) via first-principles calculations 期刊论文
Computational Materials Science, 2014, 卷号: 88, 页码: 116-123
作者:  Y. K. Wei;  N. N. Ge;  G. F. Ji;  X. R. Chen;  L. C. Cai;  D. Q. Wei
收藏  |  浏览/下载：111/0  |  提交时间：2014/07/03
Structure  X-ray Diffraction Data  Phonon Dispersion Curves  Band  Structures  Metallization Mechanism  1st Principles  Electronic-properties  Molecular-hydrogen  Phase-stability  Superconductivity  Gpa  Temperature  Crystal  Methane  Silane  
Effect of polyvinylpyrrolidone - polyethylene glycol blends on the corrosion inhibition of aluminium in HCl solution 期刊论文
Pigment & Resin Technology, 2014, 卷号: 43, 期号: 5, 页码: 299-313
作者:  S. A. Umoren;  U. M. Eduok;  M. M. Solomon
收藏  |  浏览/下载：134/0  |  提交时间：2015/01/14
Corrosion  Corrosion Inhibitors  Acids  Polymer Blend  Mild-steel Corrosion  Sulfuric-acid-solution  Halide-ions  Polyvinyl-alcohol  Hydrochloric-acid  Aqueous Extract  Alkaline-medium  Molecular-structure  Polyacrylic-acid  H2so4 Solutions