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CORC

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Quantum chemical studies on the inhibitive effect of silane derivatives 期刊论文
PROGRESS IN ORGANIC COATINGS, 2019, 卷号: 126, 页码: 92-96
作者:  Fan, Hongqiang[1];  Ding, Mengmeng[2];  Cheng, Yufeng[3];  Li, Qian[4];  Xia, Dahai[5]
收藏  |  浏览/下载：18/0  |  提交时间：2019/04/22
Can lithium form phases with molybdenum? 期刊论文
JOURNAL OF SOLID STATE CHEMISTRY, 2019, 卷号: 271, 页码: 230-238
作者:  Caputo, Riccarda[1];  Tekin, Adem[2]
收藏  |  浏览/下载：8/0  |  提交时间：2019/04/22
A DFT Screening of M-HKUST-1 MOFs for Nitrogen-Containing Compounds Adsorption 期刊论文
Nanomaterials (Basel, Switzerland), 2018, 卷号: 8
作者:  Zong Shibiao[1];  Zhang Yajing[2];  Lu Na[3];  Ma Pan[4];  Wang Jianguo[5]
收藏  |  浏览/下载：13/0  |  提交时间：2019/04/22
Accurate geometries for "Mountain pass" regions of the Ramachandran plot using quantum chemical calculations 期刊论文
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2018, 卷号: 86, 页码: 273-278
作者:  Jiang, Zhongming[1];  Biczysko, Malgorzata[2];  Moriarty, Nigel W.[3]
收藏  |  浏览/下载：3/0  |  提交时间：2019/04/24
Halogen atom transfer mechanism of iron-catalyzed direct arylation to form biaryl using Density Functional Theory calculations 期刊论文
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2017, 卷号: 844, 页码: 8-15
作者:  Ren, Qinghua[1];  An, Shanshan[2];  Huang, Zhilei[3];  Wu, Ningning[4];  Shen, Xiaoyan[5]
收藏  |  浏览/下载：6/0  |  提交时间：2019/04/24
DFT study on addition reaction mechanism of guanine-cytosine base pair with OH radical 期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2015, 卷号: 28, 页码: 437-444
作者:  Li, Minjie[1];  Diao, Ling[2];  Liao, Xiaofei[3];  Kou, Li[4];  Lu, Wencong[5]
收藏  |  浏览/下载：2/0  |  提交时间：2019/04/26
Virtual eyes for technology and cultural heritage: towards computational strategy for new and old indigo-based dyes 期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2015, 卷号: 134
作者:  Barone, Vincenzo[1];  Biczysko, Malgorzata[2];  Latouche, Camille[3];  Pasti, Andrea[4]
收藏  |  浏览/下载：6/0  |  提交时间：2019/04/30
Including the effects of pressure and stress in thermodynamic functions 期刊论文
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2014, 卷号: 251, 页码: 81-96
作者:  Hammerschmidt, T.[1];  Abrikosov, I. A.[2];  Alfe, D.[3];  Fries, S. G.[4];  Hoglund, L.[5]
收藏  |  浏览/下载：5/0  |  提交时间：2019/04/30
Dehydrogenation kinetics of magnesium hydride investigated by DFT and experiment 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2010, 卷号: 49, 页码: S144-S149
作者:  Wu, Guangxin[1];  Zhang, Jieyu[2];  Li, Qian[3];  Wu, Yongquan[4];  Chou, Kuochih[5]
收藏  |  浏览/下载：1/0  |  提交时间：2019/04/30

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