Insight into the Relationship between Viscosity and Hydrogen Bond of a Series of Imidazolium Ionic Liquids: A Molecular Dynamics and Density Functional Theory Study

Hydrogen Bond ◽

Ionic Liquids ◽

Density Functional ◽

Functional Theory ◽

Imidazolium Ionic Liquids ◽

The Relationship ◽

Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.00126 ◽

2010 ◽

Vol 31 (9) ◽

pp. 1127-1131

Author(s):

Huayi LI ◽

Liaoyun ZHANG ◽

Youliang HU

Keyword(s):

Density Functional ◽

Electronic Effect ◽

Functional Theory ◽

The Relationship

Insight into the dissociation mechanism of ethanol molecule over the nano-aluminum surface: a density functional theory study

Journal of Materials Science ◽

10.1007/s10853-021-06417-9 ◽

2021 ◽

Author(s):

Chaoyue Xie ◽

Yunlan Sun ◽

Baozhong Zhu ◽

Peng Guo ◽

Jianzhong Liu

Keyword(s):

Density Functional ◽

Aluminum Surface ◽

Functional Theory ◽

Ethanol Molecule ◽

Dissociation Mechanism ◽

Insight into the kinetics and thermodynamics of the hydride transfer reactions between quinones and lumiflavin: a density functional theory study

Journal of Molecular Modeling ◽

10.1007/s00894-016-3074-1 ◽

2016 ◽

Vol 22 (9) ◽

Cited By ~ 2

Author(s):

Clorice R. Reinhardt ◽

Tanner C. Jaglinski ◽

Ashly M. Kastenschmidt ◽

Eun H. Song ◽

Adam K. Gross ◽

...

Keyword(s):

Density Functional ◽

Hydride Transfer ◽

Transfer Reactions ◽

Functional Theory ◽

Kinetics And Thermodynamics ◽

Hydride Transfer Reactions ◽

Density Functional Theory Study of Adsorption of Ionic Liquids on Graphene Oxide surface

Chemical Engineering Science ◽

10.1016/j.ces.2021.116946 ◽

2021 ◽

pp. 116946

Author(s):

Yanjing He ◽

Yandong Guo ◽

Fang Yan ◽

Tianhao Yu ◽

Lei Liu ◽

...

Keyword(s):

Graphene Oxide ◽

Ionic Liquids ◽

Density Functional ◽

Oxide Surface ◽

Functional Theory

Spectroscopic and density functional theory study on the interactions between 1-alkyl-3-methylimidazolium bromide ionic liquids with polyethylene glycol

The Journal of Chemical Thermodynamics ◽

10.1016/j.jct.2018.12.033 ◽

2019 ◽

Vol 132 ◽

pp. 38-43 ◽

Cited By ~ 3

Author(s):

Abbas Mehrdad ◽

Narmin Noorani

Keyword(s):

Ionic Liquids ◽

Polyethylene Glycol ◽

Density Functional ◽

Functional Theory

The role of citric acid and ascorbic acid in morphology control of palladium nanocrystals: A molecular dynamics and density functional theory study

Chemical Physics Letters ◽

10.1016/j.cplett.2016.07.019 ◽

2016 ◽

Vol 659 ◽

pp. 159-163 ◽

Cited By ~ 5

Author(s):

Jeffrey Yue ◽

Zheng Du ◽

Minhua Shao

Keyword(s):

Molecular Dynamics ◽

Ascorbic Acid ◽

Citric Acid ◽

Density Functional ◽

Morphology Control ◽

Functional Theory

Elucidation of the active surface and origin of the weak metal–hydrogen bond on Ni/Pt(111) bimetallic surfaces: a surface science and density functional theory study

Surface Science ◽

10.1016/j.susc.2003.09.007 ◽

2003 ◽

Vol 544 (2-3) ◽

pp. 295-308 ◽

Cited By ~ 121

Author(s):

John R Kitchin ◽

Neetha A Khan ◽

Mark A Barteau ◽

Jingguang G Chen ◽

Boris Yakshinskiy ◽

...

Keyword(s):

Hydrogen Bond ◽

Surface Science ◽

Density Functional ◽

Active Surface ◽

Functional Theory ◽

Bimetallic Surfaces

Insight into the multicomponent reaction mechanisms of prop-2-en-1-amine and ethyl propiolate with alloxan derivative: A density functional theory study

Chemical Physics Letters ◽

10.1016/j.cplett.2010.06.039 ◽

2010 ◽

Vol 495 (1-3) ◽

pp. 33-39 ◽

Cited By ~ 9

Author(s):

Dongzhen Sun ◽

Yanyan Zhu ◽

Donghui Wei ◽

Cong Zhang ◽

Wenjing Zhang ◽

...

Keyword(s):

Multicomponent Reaction ◽

Reaction Mechanisms ◽

Density Functional ◽

Functional Theory ◽

Novel fluorescent antifolates that target folate receptors α and β: Molecular dynamics and density functional theory study

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2018.07.011 ◽

2018 ◽

Vol 85 ◽

pp. 40-47 ◽

Cited By ~ 5

Author(s):

Cuihong Wang ◽

Yue Jiang ◽

Meiling Zhang ◽

Xuening Fei ◽

Yingchun Gu

Keyword(s):

Molecular Dynamics ◽

Density Functional ◽

Functional Theory ◽

Folate Receptors

Hydrogen transfer effect and reaction mechanism for catalytic hydrolysis of HCN in ionic liquids: A density functional theory study

Chemical Engineering Journal ◽

10.1016/j.cej.2018.05.056 ◽

2018 ◽

Vol 348 ◽

pp. 630-636 ◽

Cited By ~ 9

Author(s):

Xin Song ◽

Ping Ning ◽

Kai Li ◽

Xin Sun ◽

Chi Wang ◽

...

Keyword(s):

Ionic Liquids ◽

Reaction Mechanism ◽

Density Functional ◽

Hydrogen Transfer ◽

Transfer Effect ◽

Catalytic Hydrolysis ◽

Functional Theory ◽

Hydrolysis Of