Zhang, R.Q., Lee, H.L., Li, W.K. and Teo, B.K. (2005) Investigation of Possible Structures of Silicon Nanotubes via Density-Functional Tight-Binding Molecular Dynamics Simulations and Ab Initio Calculations. The Journal of Physical Chemistry B, 109, 8605-8612.

NiFe-LDHs催化氧气析出反应的密度泛函理论研究
Density Functional Theory Investigation of Oxygen Evolution Reaction on the NiFe-LDHs (100) Surface

田 阳, 毕永民, 秦邦昌, 李亚平   

物理化学进展Vol.6 No.2, 全文下载: PDF HTML XML DOI:10.12677/JAPC.2017.62010, May 16 2017

Pd(111)点缺陷表面乙炔加氢生成乙烯的密度泛函理论研究
The Density Functional Theory Investigation of Acetylene Hydrogenation on the Pd(111) Surface with Point Defect

王星, 杨作银, 李亚平    国家自然科学基金支持

物理化学进展Vol.2 No.3, 全文下载: PDF HTML DOI:10.12677/JAPC.2013.23007, July 31 2013

一类新型含平面四配位硅基化合物的计算研究
Computational Study on a New Class of Silicon-Based Compounds Containing Planar Tetra-Coordination

缪田浩, 丁津津   

物理化学进展Vol.11 No.4, 全文下载: PDF HTML XML DOI:10.12677/JAPC.2022.114023, November 23 2022

密度泛函理论研究CeSi_n(n = 1~8)的结构与性质
Study on the Structures and Properties of CeSi_n (n = 1 - 8) with Density Functional Theory

张晓杰, 杨桔材    国家自然科学基金支持

物理化学进展Vol.3 No.4, 全文下载: PDF HTML DOI:10.12677/JAPC.2014.34004, December 18 2014

噻吩与过渡金属M = (Co, Ni, Cu, Zn)吸附行为的量化研究
Density Functional Theory Study of Thiophene Molecular Adsorb Behavior on the Metal as M = (Co,Ni,Cu,Zn)

龙 威    科研立项经费支持

物理化学进展Vol.4 No.2, 全文下载: PDF HTML XML DOI:10.12677/JAPC.2015.42005, May 21 2015

AB共聚物和纳米粒子组装形成有序结构的设计规则
Design Rules of Ordered Structure Formed by AB Diblock Copolymers and Nanoparticles in Dilute Solution

李 洋, 王科飞, 胡海燕, 王志超, 李延春    国家科技经费支持

物理化学进展Vol.12 No.1, 全文下载: PDF HTML XML DOI:10.12677/JAPC.2023.121002, February 27 2023