@Article{CiCC-1-71,
author = {Zhang , ZehaiTao , Lei and Du , Shixuan},
title = {First Principles Calculations on Atomistic Mechanisms of Surface/Interface-Induced Properties and Database Construction},
journal = {Communications in Computational Chemistry},
year = {2025},
volume = {1},
number = {1},
pages = {71--80},
abstract = {<p style="text-align: justify;">Surfaces and interfaces play a critical role in exploring novel chemical and physical properties because the interactions
between surface and adsorbents, as well as interfacial interactions, can be finely tuned by the interface configurations at the atomic
level across a wide range, from strong covalent and ionic bonds to weak hydrogen bonds and van der Waals interactions. These
interactions enable precise control over molecular adsorption, self-assembly, and activation, facilitating the design of
nanostructures and modulation of novel properties. Recent developments in computational technologies, including high-throughput screening and machine learning, have significantly accelerated the discovery of functional materials. This review
highlights theoretical progress in manipulating the physical and chemical properties of organic molecules at surfaces and
interfaces, with a focus on controlling molecular configuration and magnetism, selective activation, on-surface synthesis, and
interfacial engineering of 2D materials. Our goal is to understand the key factors influencing the physical and chemical properties
at surfaces and interfaces, with a particular focus on theoretical insights and computational approaches.</p>},
issn = {2617-8575},
doi = {https://doi.org/10.4208/cicc.2025.74.01},
url = {http://global-sci.org/intro/article_detail/cicc/24051.html}
}