复杂界面建模：从表面化学到纳米化学
Modeling of Complex Interfaces: From Surface Chemistry to Nano Chemistry.
作者信息
Vekeman Jelle, Tielens Frederik
机构信息
General Chemistry (ALGC), Materials Modelling Group, Vrije Universiteit Brussel (Free University Brussels-VUB), Pleinlaan 2, 1050 Brussel, Belgium.
出版信息
Nanomaterials (Basel). 2020 Mar 17;10(3):540. doi: 10.3390/nano10030540.
Abstract
For a few years now, quantum chemical modeling of materials has experienced a tremendousboost due to the increasing computational power [...].
摘要
近年来，由于计算能力的不断提高，材料的量子化学建模取得了巨大进展[……]。
相似文献
1
Modeling of Complex Interfaces: From Surface Chemistry to Nano Chemistry.复杂界面建模：从表面化学到纳米化学
Nanomaterials (Basel). 2020 Mar 17;10(3):540. doi: 10.3390/nano10030540.
2
Combinatorial Nano-Bio Interfaces.组合式纳/生物界面。
ACS Nano. 2018 Jun 26;12(6):5078-5084. doi: 10.1021/acsnano.8b03285. Epub 2018 Jun 8.
3
Organic molecules as tools to control the growth, surface structure, and redox activity of colloidal quantum dots.有机分子作为控制胶体量子点生长、表面结构和氧化还原活性的工具。
Acc Chem Res. 2013 Nov 19;46(11):2607-15. doi: 10.1021/ar400078u. Epub 2013 Jun 4.
4
First-principles quantum chemistry in the life sciences.生命科学中的第一性原理量子化学。
Philos Trans A Math Phys Eng Sci. 2004 Dec 15;362(1825):2653-70. doi: 10.1098/rsta.2004.1469.
5
Disciplines, models, and computers: the path to computational quantum chemistry.学科、模型与计算机：通往计算量子化学之路
Stud Hist Philos Sci. 2014 Dec;48:89-96. doi: 10.1016/j.shpsa.2014.05.003.
6
Organometallic precursors of nano-objects, a critical view.纳米物体的有机金属前体，批判性观点。
Dalton Trans. 2013 Sep 21;42(35):12546-53. doi: 10.1039/c3dt50870f.
7
The Lewis legacy: the chemical bond--a territory and heartland of chemistry.路易斯的遗产：化学键——化学的一个领域和核心地带。
J Comput Chem. 2007 Jan 15;28(1):51-61. doi: 10.1002/jcc.20517.
8
Engineering Two-dimensional Materials Surface Chemistry.工程二维材料表面化学
Chimia (Aarau). 2016 Nov 30;70(11):800-804. doi: 10.2533/chimia.2016.800.
9
Bugs in computational chemistry software and their consequences: the importance of the source code.计算化学软件中的漏洞及其后果：源代码的重要性。
J Mol Model. 2003 Aug;9(4):271-2. doi: 10.1007/s00894-003-0141-1. Epub 2003 Jul 11.
10
The AQUA-MER databases and aqueous speciation server: A web resource for multiscale modeling of mercury speciation.AQUA-MER 数据库和水相形态分析服务器：用于汞形态分析多尺度建模的网络资源
J Comput Chem. 2020 Jan 15;41(2):147-155. doi: 10.1002/jcc.26081. Epub 2019 Oct 11.
引用本文的文献
1
Special Issue "Theoretical Calculation and Molecular Modeling of Nanomaterials".特刊“纳米材料的理论计算与分子建模”
Nanomaterials (Basel). 2023 Sep 1;13(17):2473. doi: 10.3390/nano13172473.
本文引用的文献
1
Computational Modeling of Tensile Stress Effects on the Structure and Stability of Prototypical Covalent and Layered Materials.拉伸应力对典型共价和层状材料的结构与稳定性影响的计算建模
Nanomaterials (Basel). 2019 Oct 18;9(10):1483. doi: 10.3390/nano9101483.
2
Understanding the Role of Rutile TiO Surface Orientation on Molecular Hydrogen Activation.理解金红石型TiO₂表面取向对分子氢活化的作用。
Nanomaterials (Basel). 2019 Aug 26;9(9):1199. doi: 10.3390/nano9091199.
3
Dibenzyl Disulfide Adsorption on Cationic Exchanged Faujasites: A DFT Study.二苄基二硫在阳离子交换八面沸石上的吸附：一项密度泛函理论研究
Nanomaterials (Basel). 2019 May 8;9(5):715. doi: 10.3390/nano9050715.
4
Thermal Boundary Characteristics of Homo-/Heterogeneous Interfaces.均相/异相界面的热边界特性
Nanomaterials (Basel). 2019 Apr 26;9(5):663. doi: 10.3390/nano9050663.
5
Investigation of the Impact of Cross-Polymerization on the Structural and Frictional Properties of Alkylsilane Monolayers Using Molecular Simulation.使用分子模拟研究交联聚合对烷基硅烷单分子层结构和摩擦性能的影响。
Nanomaterials (Basel). 2019 Apr 19;9(4):639. doi: 10.3390/nano9040639.
6
Raman Study of Strain Relaxation from Grain Boundaries in Epitaxial Graphene Grown by Chemical Vapor Deposition on SiC.通过化学气相沉积在碳化硅上生长的外延石墨烯中晶界应变弛豫的拉曼研究
Nanomaterials (Basel). 2019 Mar 5;9(3):372. doi: 10.3390/nano9030372.
7
Tunable Electronic Properties of Nitrogen and Sulfur Doped Graphene: Density Functional Theory Approach.氮硫共掺杂石墨烯的可调电子性质：密度泛函理论方法
Nanomaterials (Basel). 2019 Feb 15;9(2):268. doi: 10.3390/nano9020268.
8
Drain Current Model for Double Gate Tunnel-FETs with InAs/Si Heterojunction and Source-Pocket Architecture.具有InAs/Si异质结和源极口袋结构的双栅隧道场效应晶体管的漏极电流模型
Nanomaterials (Basel). 2019 Feb 1;9(2):181. doi: 10.3390/nano9020181.
9
Tin, The Enabler-Hydrogen Diffusion into Ruthenium.锡——氢扩散进入钌的促进剂
Nanomaterials (Basel). 2019 Jan 21;9(1):129. doi: 10.3390/nano9010129.
10
Quantum-Mechanical Study of Nanocomposites with Low and Ultra-Low Interface Energies.具有低和超低界面能的纳米复合材料的量子力学研究。
Nanomaterials (Basel). 2018 Dec 15;8(12):1057. doi: 10.3390/nano8121057.
Zotero 插件