Nuclear Magnetic Shielding of the113Cd(II) Ion in Aqua Solution: A Combined Molecular Dynamics/Density Functional Theory Study

Xin Li; Zilvinas Rinkevicius; Yaoquan Tu; He Tian; Hans Ågren

doi:10.1021/jp802238f

Nuclear Magnetic Shielding of the113Cd(II) Ion in Aqua Solution: A Combined Molecular Dynamics/Density Functional Theory Study

The Journal of Physical Chemistry B ◽

10.1021/jp802238f ◽

2008 ◽

Vol 112 (36) ◽

pp. 11347-11352 ◽

Cited By ~ 5

Author(s):

Xin Li ◽

Zilvinas Rinkevicius ◽

Yaoquan Tu ◽

He Tian ◽

Hans Ågren

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Density Functional ◽

Magnetic Shielding ◽

Density Functional Theory Study ◽

Functional Theory ◽

Nuclear Magnetic

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B24N24 nanocages: a GIAO density functional theory study of 14N and 11B nuclear magnetic shielding and electric field gradient tensors

Monatshefte für Chemie - Chemical Monthly ◽

10.1007/s00706-008-0006-5 ◽

2008 ◽

Vol 140 (3) ◽

pp. 255-263 ◽

Cited By ~ 9

Author(s):

Goudarz Mohseni Rouzbehani ◽

Asadollah Boshra ◽

Ahmad Seif

Keyword(s):

Density Functional Theory ◽

Electric Field ◽

Electric Field Gradient ◽

Field Gradient ◽

Density Functional ◽

Magnetic Shielding ◽

Density Functional Theory Study ◽

Functional Theory ◽

Nuclear Magnetic

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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 ◽

Density Functional Theory ◽

Ascorbic Acid ◽

Citric Acid ◽

Density Functional ◽

Morphology Control ◽

Density Functional Theory Study ◽

Functional Theory

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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 Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Folate Receptors

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Thermal decomposition mechanism of some hydrocarbons by ReaxFF-based molecular dynamics and density functional theory study

Fuel ◽

10.1016/j.fuel.2020.117885 ◽

2020 ◽

Vol 275 ◽

pp. 117885 ◽

Cited By ~ 1

Author(s):

Liyong Xin ◽

Chao Liu ◽

Yang Liu ◽

Erguang Huo ◽

Qibin Li ◽

...

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Thermal Decomposition ◽

Density Functional ◽

Decomposition Mechanism ◽

Thermal Decomposition Mechanism ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study of the Effects of Substituents on the Carbon-13 Nuclear Magnetic Resonance Chemical Shifts of Asphaltene Model Compounds

Energy & Fuels ◽

10.1021/ef502078n ◽

2014 ◽

Vol 29 (5) ◽

pp. 2843-2852 ◽

Cited By ~ 2

Author(s):

Jackeline S. C. Oliveira ◽

Leonardo M. da Costa ◽

Stanislav R. Stoyanov ◽

Peter R. Seidl

Keyword(s):

Density Functional Theory ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Density Functional ◽

Chemical Shifts ◽

Density Functional Theory Study ◽

Model Compounds ◽

Functional Theory ◽

Nuclear Magnetic

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

Industrial & Engineering Chemistry Research ◽

10.1021/acs.iecr.9b02535 ◽

2019 ◽

Vol 58 (40) ◽

pp. 18848-18854 ◽

Cited By ~ 4

Author(s):

Kun Jiang ◽

Lei Liu ◽

Xiaomin Liu ◽

Xiaochun Zhang ◽

Suojiang Zhang

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Hydrogen Bond ◽

Ionic Liquids ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Imidazolium Ionic Liquids ◽

The Relationship ◽

Insight Into

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Hydrogen and deuterium adsorption on uranium decorated graphene nanosheets: A combined molecular dynamics and density functional theory study

Current Applied Physics ◽

10.1016/j.cap.2019.02.011 ◽

2019 ◽

Vol 19 (4) ◽

pp. 536-541 ◽

Cited By ~ 2

Author(s):

Zahra Ghalami ◽

Vanik Ghoulipour ◽

Alireza Khanchi

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Density Functional ◽

Graphene Nanosheets ◽

Density Functional Theory Study ◽

Functional Theory

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Nature of the Surface Intermediates Formed from Methane on Cu-ZSM-5 Zeolite: A Combined Solid-State Nuclear Magnetic Resonance and Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.0c00311 ◽

2020 ◽

Vol 124 (11) ◽

pp. 6242-6252 ◽

Cited By ~ 4

Author(s):

Alexander A. Kolganov ◽

Anton A. Gabrienko ◽

Svetlana A. Yashnik ◽

Evgeny A. Pidko ◽

Alexander G. Stepanov

Keyword(s):

Density Functional Theory ◽

Nuclear Magnetic Resonance ◽

Solid State ◽

Magnetic Resonance ◽

Density Functional ◽

Zeolite A ◽

Density Functional Theory Study ◽

Functional Theory ◽

Surface Intermediates ◽

Nuclear Magnetic

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An ab Initio Molecular Dynamics and Density Functional Theory Study of the Formation of Phosphate Chains from Metathiophosphates

Inorganic Chemistry ◽

10.1021/ic0608391 ◽

2006 ◽

Vol 45 (18) ◽

pp. 7464-7479 ◽

Cited By ~ 7

Author(s):

Nicholas J. Mosey ◽

Tom K. Woo

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Ab Initio Molecular Dynamics ◽

Density Functional Theory Study ◽

Functional Theory

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Lithium-doped (4,4) Boron nitride nanotube: Density functional theory study of N and B nuclear magnetic shielding and electric field gradient tensors

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2008.10.028 ◽

2009 ◽

Vol 895 (1-3) ◽

pp. 82-85 ◽

Cited By ~ 14

Author(s):

Ahmad Seif ◽

Asadollah Boshra ◽

Majid Seif

Keyword(s):

Density Functional Theory ◽

Boron Nitride ◽

Electric Field ◽

Electric Field Gradient ◽

Field Gradient ◽

Density Functional ◽

Magnetic Shielding ◽

Boron Nitride Nanotube ◽

Density Functional Theory Study ◽

Functional Theory

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