The “Theory and Simulation of Nanostructures” Section in Nanomaterials (ISSN: 2079-4991) publishes high-quality reviews and articles on the theory and simulation, design, development and study of the electronic, magnetic (etc.) properties of nanostructures and quantum technology.

Due to this being an open access journal, you have free and unlimited access to the full text of all the articles. We welcome you to read our most highly cited papers published in 2022 below:

1. “Multilayer Coatings for Tribology: A Mini Review”
by Yanfei Liu, Shengtao Yu, Qiuyu Shi, Xiangyu Ge and Wenzhong Wang
Nanomaterials 2022, 12(9), 1388; https://doi.org/10.3390/nano12091388
Available online: https://www.mdpi.com/2079-4991/12/9/1388
Viewed by 2281

2. “Recent Advances in Theoretical Development of Thermal Atomic Layer Deposition: A Review”
by Mina Shahmohammadi, Rajib Mukherjee, Cortino Sukotjo, Urmila M. Diwekar and Christos G. Takoudis
Nanomaterials 2022, 12(5), 831; https://doi.org/10.3390/nano12050831
Available online: https://www.mdpi.com/2079-4991/12/5/831
Viewed by 3961

3. “Spin-Orbit Coupling and Spin-Polarized Electronic Structures of Janus Vanadium-Dichalcogenide Monolayers: First-Principles Calculations”
by Ming-Hao Lv, Chang-Ming Li and Wei-Feng Sun
Nanomaterials 2022, 12(3), 382; https://doi.org/10.3390/nano12030382
Available online: https://www.mdpi.com/2079-4991/12/3/382
Viewed by 2493

4. “The Cost of Improving the Precision of the Variational Quantum Eigensolver for Quantum Chemistry”
by Ivana Miháliková, Matej Pivoluska, Martin Plesch, Martin Friák, Daniel Nagaj and Mojmír Šob
Nanomaterials 2022, 12(2), 243; https://doi.org/10.3390/nano12020243
Available online: https://www.mdpi.com/2079-4991/12/2/243
Viewed by 1717

5. “Multi-Channel High-Performance Absorber Based on SiC-Photonic Crystal Heterostructure-SiC Structure”
by Jing Han, Jijuan Jiang, Tong Wu, Yang Gao and Yachen Gao
Nanomaterials 2022, 12(2), 289; https://doi.org/10.3390/nano12020289
Available online: https://www.mdpi.com/2079-4991/12/2/289
Viewed by 1108

6. “The Effects of the Temperature and Termination(-O) on the Friction and Adhesion Properties of MXenes Using Molecular Dynamics Simulation”
by Yao Deng, Yu Chen, Hanxu Liu and Xin Yan
Nanomaterials 2022, 12(5), 798; https://doi.org/10.3390/nano12050798
Available online: https://www.mdpi.com/2079-4991/12/5/798
Viewed by 1501

7. “Simulation and Experimental Study of the Multisized Silver Nanoparticles Sintering Process Based on Molecular Dynamics”
by Mingfei Gu, Tingting Liu, Gang Li and Wenhe Liao
Nanomaterials 2022, 12(6), 1030; https://doi.org/10.3390/nano12061030
Available online: https://www.mdpi.com/2079-4991/12/6/1030
Viewed by 1892

8. “Safety Assessment of 2D MXenes: In Vitro and In Vivo”
by Renjie Li, Xiaozhe Gu, Yuanwen Shen, Ke Li, Zhen Li and Zhaoyu Zhang
Nanomaterials 2022, 12(8), 1372; https://doi.org/10.3390/nano12081372
Available online: https://www.mdpi.com/2079-4991/12/8/1372
Viewed by 2691

9. “Effect of the Dopant Configuration on the Electronic Transport Properties of Nitrogen-Doped Carbon Nanotubes”
by Kim Eklund and Antti J. Karttunen
Nanomaterials 2022, 12(2), 199; https://doi.org/10.3390/nano12020199
Available online: https://www.mdpi.com/2079-4991/12/2/199
Viewed by 1829

10. “Computational Methods for Charge Density Waves in 2D Materials”
by Sugata Chowdhury, Albert Rigosi, Heather Hill, Patrick Vora, Angela R. Hight Walker and Francesca Tavazza
Nanomaterials 2022, 12(3), 504; https://doi.org/10.3390/nano12030504
Available online: https://www.mdpi.com/2079-4991/12/3/504
Viewed by 2216