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1

A benchmark study of DFT methods on the electronic properties of lanthanofullerenes: a case study of Ce@C2v(9)-C82 anion

Wu, Jingyi, Chai, Zhifang, Wang, Dongqi

Journal:

Year:

2013

Language:

english

File:

PDF, 744 KB

english, 2013

2

The oxo exchange reaction mechanism of americyl(VI): a density functional theory study

Xie, Ciliang, Chen, Wenkai, Chai, Zhifang, Wang, Dongqi

Journal:

Journal of Radioanalytical and Nuclear Chemistry

Year:

2020

Language:

english

File:

PDF, 3.60 MB

english, 2020

3

Recent advances in computational actinoid chemistry

Wang, Dongqi, van Gunsteren, Wilfred F., Chai, Zhifang

Journal:

Chemical Society Reviews

Year:

2012

Language:

english

File:

PDF, 3.05 MB

english, 2012

4

ChemInform Abstract: Recent Advances in Computational Actinoid Chemistry

Wang, Dongqi, van Gunsteren, Wilfred F., Chai, Zhifang

Journal:

Year:

2012

File:

PDF, 18 KB

2012

5

Influence of a Bridging Group and the Substitution Effect of Bis(1,2,4-triazine) N-Donor Extractants on Their Interactions with a Np V Cation

Yang, Xia, Liang, Yanni, Ding, Songdong, Li, Shoujian, Chai, Zhifang, Wang, Dongqi

Journal:

Inorganic Chemistry

Year:

2014

Language:

english

File:

PDF, 5.18 MB

english, 2014

6

Trivalent Uranium Complex As a Catalyst to Promote the Functionalization of Carbon Dioxide and Carbon Disulfide: A Computational Mechanistic Study

Ding, Wanjian, Fang, Weihai, Chai, Zhifang, Wang, Dongqi

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 2.12 MB

english, 2012

7

A computational study on the complexation of Np( v ) with N,N,N′,N′-tetramethyl-3-oxa-glutaramide (TMOGA) and its carboxylate analogs

Zeng, Jinghui, Yang, Xia, Liao, Jiali, Liu, Ning, Yang, Yuanyou, Chai, Zhifang, Wang, Dongqi

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 2.82 MB

english, 2014

8

Structure and catalytic activities of ferrous centers confined on the interface between carbon nanotubes and humic acid

Wang, Bing, Zhou, Xiaoyan, Wang, Dongqi, Yin, Jun-Jie, Chen, Hanqing, Gao, Xingfa, Zhang, Jing, Ibrahim, Kurash, Chai, Zhifang, Feng, Weiyue, Zhao, Yuliang

Journal:

Year:

2015

Language:

english

File:

PDF, 1.38 MB

english, 2015

9

Theoretical investigation on the mechanism and dynamics of oxo exchange of neptunyl( vi ) hydroxide in aqueous solution

Yang, Xia, Chai, Zhifang, Wang, Dongqi

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.93 MB

english, 2015

10

Advances in computational actinide chemistry in China

Wang, Dongqi, Su, Jing, Wu, Jingyi, Li, Jun, Chai, Zhifang

Journal:

Radiochimica Acta

Year:

2014

Language:

english

File:

PDF, 888 KB

english, 2014

11

A density functional theory study of the competitive complexation of pyridine against H2O and Cl−− to Cm3+ and Ce4+

Wang, Zhuxiang, Chu, Taiwei, Chai, Zhifang, Wang, Dongqi

Journal:

Radiochimica Acta

Year:

2014

Language:

english

File:

PDF, 1.43 MB

english, 2014

12

Adsorption of uranyl on hydroxylated α-SiO 2 (001): a first-principle study

Wang, Hui, Chai, Zhifang, Wang, Dongqi

Journal:

Dalton Transactions

Year:

2015

Language:

english

File:

PDF, 1.74 MB

english, 2015

13

Computational thermodynamic study on the complexes of Am( iii ) with tridentate N-donor ligands

Liang, Yan-Ni, Yang, Xia, Ding, Songdong, Li, Shoujian, Wang, Fan, Chai, Zhifang, Wang, Dongqi

Journal:

New Journal of Chemistry

Year:

2015

Language:

english

File:

PDF, 3.60 MB

english, 2015

14

Hydrocarbon chain growth and hydrogenation on V(100): a density functional theory study

Wang, Hui, Liu, Jing-Yao, Chai, Zhifang, Wang, Dongqi

Journal:

Year:

2015

Language:

english

File:

PDF, 3.51 MB

english, 2015

15

ChemInform Abstract: Advances in Computational Actinide Chemistry in China

Wang, Dongqi, Su, Jing, Wu, Jingyi, Li, Jun, Chai, Zhifang

Journal:

Year:

2015

File:

PDF, 12 KB

2015

16

Dynamics of humic acid and its interaction with uranyl in the presence of hydrophobic surface implicated by molecular dynamics simulations

Lan, Tu, Wang, Hui, Liao, Jiali, Yang, Yuanyou, Chai, Zhifang, Liu, Ning, Wang, Dongqi

Journal:

Environmental Science & Technology

Year:

2016

Language:

english

File:

PDF, 929 KB

english, 2016

17

Influence of anions on the adsorption of uranyl on hydroxylated α -SiO 2 (001): A first-principles study

Wang, Hui, Chai, Zhifang, Wang, Dongqi

Journal:

Green Energy & Environment

Year:

2017

Language:

english

File:

PDF, 3.18 MB

english, 2017

18

Influence of denticity and combined soft–hard strategy on the interaction of picolinic-type ligands with NpO 2+

Ling, Hongcai, Xia, Miaoren, Chen, Wenkai, Chai, Zhifang, Wang, Dongqi

Journal:

Year:

2017

Language:

english

File:

PDF, 1.60 MB

english, 2017

19

Polarizable and Non-Polarizable Force Field Representations of Ferric Cation and Validations

Xia, Miaoren, Chai, Zhifang, Wang, Dongqi

Journal:

Journal of Physical Chemistry B

Year:

2017

Language:

english

File:

PDF, 1.83 MB

english, 2017

20

Experimental and theoretical study of the extraction of UO22+ by malonamides in ionic liquids

Shen, Yinglin, Liu, Ziyi, Yang, Xia, Wang, Hui, Chai, Zhifang, Wang, Dongqi

Journal:

Industrial & Engineering Chemistry Research

Year:

2017

Language:

english

File:

PDF, 642 KB

english, 2017

21

Long-term impact of heavy metals on the performance of biological wastewater treatment processes during shock-adaptation-restoration phases

Wang, Dongqi, Tang, Gang, Yang, Zhangjie, Li, Xiaoxiao, Chai, Guodong, Liu, Tong, Cao, Xin, Pan, Baozhu, Li, Jiake, Sheng, Guoping, Zheng, Xing, Ren, Zhijun

Journal:

Journal of Hazardous Materials

Year:

2019

File:

PDF, 2.00 MB

2019

22

Competition/Cooperation between Humic Acid and Graphene Oxide in Uranyl Adsorption Implicated by Molecular Dynamics Simulations

Lan, Tu, Liao, Jiali, Yang, Yuanyou, Chai, Zhifang, Liu, Ning, Wang, Dongqi

Journal:

Environmental Science & Technology

Year:

2019

Language:

english

File:

PDF, 2.88 MB

english, 2019

23

The folding equilibria of enterobactin enantiomers and their interaction with actinides

Liu, Ziyi, Chai, Zhifang, Wang, Dongqi

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 5.29 MB

english, 2019

24

Key factors determining efficiency of liquid-liquid extraction: implications from molecular dynamics simulations of biphasic behaviors of CyMe4-BTPhen and its Am(III) complexes

Liu, Ziyi, Ren, Xu, Tan, Rongri, Chai, Zhifang, Wang, Dongqi

Journal:

Journal of Physical Chemistry B

Year:

2020

File:

PDF, 3.03 MB

2020

25

Stronger Hydration of Eu(III) Impedes Its Competition against Am(III) in Binding with N-donor Extractants

Xia, Miaoren, Yang, Xia, Chai, Zhifang, Wang, Dongqi

Journal:

Inorganic Chemistry

Year:

2020

File:

PDF, 2.96 MB

2020

26

Comparative Study of the Biphasic Behavior of Cyanex301 and Its Two Analogs by Molecular Dynamics Simulations

Wang, Qin, Xia, Miaoren, Liu, Ziyi, Song, YuâFei, Chai, Zhifang, Wang, Dongqi

Journal:

Advanced Theory and Simulations

Year:

2020

File:

PDF, 5.92 MB

2020

27

Mapping and candidate gene screening of Cladosporium fulvum resistance gene Cfâ12 in tomato ( Solanum lycopersicum ) by highâthroughput sequencing

Chai, Xinfeng, XU, Xiangyang, Wang, Dong, Xue, Dongqi, Li, Jingfu, Hanson, Peter

Journal:

Year:

2020

File:

PDF, 1.14 MB

2020

28

[American Society of Civil Engineers International Low Impact Development Conference China 2016 - Beijing, China (June 26â29, 2016)] International Low Impact Development Conference China 2016 - Isolation and Characterization of a PYR-Degrading Bacterial Consortium for Bioaugmentation in Bioretention Systems

Wang, Dongqi, Yang, Zhangjie, Shan, Jiaqi, Liu, Enyu, Chai, Guodong, Li, Chan, Lin, Xiaohua, Dong, Wen, Li, Huaien, Li, Jiake

File:

PDF, 180 KB

29

The association of leptin and adiponectin with hepatocellular carcinoma risk and prognosis: a combination of traditional, survival, and dose-response meta-analysis

Zhang, Lilong, Yuan, Qihang, Li, Man, Chai, Dongqi, Deng, Wenhong, Wang, Weixing

Journal:

Year:

2020

File:

PDF, 3.14 MB

2020

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