Toward Understanding Metal-Binding Specificity of Porphyrin: A Conceptual Density Functional Theory Study

Metal Binding ◽

Density Functional ◽

Binding Specificity ◽

Why Iron? A Spin-Polarized Conceptual Density Functional Theory Study on Metal-Binding Specificity of Porphyrin

10.1021/jp102607d ◽

2010 ◽

Vol 114 (21) ◽

pp. 6342-6349 ◽

Cited By ~ 12

Author(s):

Xin-Tian Feng ◽

Jian-Guo Yu ◽

Ruo-Zhuang Liu ◽

Ming Lei ◽

Wei-Hai Fang ◽

...

Keyword(s):

Metal Binding ◽

Density Functional ◽

Binding Specificity ◽

Functional Theory ◽

Spin Polarized

A Density Functional Theory Study on the Metal Binding Properties and Electronic Transitions of Dithienopyrole Derivatives

Integrated Ferroelectrics ◽

10.1080/10584587.2014.905372 ◽

2014 ◽

Vol 155 (1) ◽

pp. 119-125 ◽

Cited By ~ 1

Author(s):

P. Thanakit ◽

P. Chittratan ◽

S. Pratontep ◽

D. Sae-Tang Phromyothin

Keyword(s):

Metal Binding ◽

Density Functional ◽

Electronic Transitions ◽

Binding Properties ◽

Influence on the reactivity properties of the substitution by different halogens on the conjugated backbone of the 1,3,5-triaryl-2-pyrazoline skeleton in relation to the increasing alkyloxy chain length: a conceptual density functional theory study

Journal of Molecular Modeling ◽

10.1007/s00894-020-04420-6 ◽

2020 ◽

Vol 26 (7) ◽

Author(s):

Norma Flores-Holguín ◽

Asghar Abbas ◽

Daniel Glossman-Mitnik

Keyword(s):

Chain Length ◽

Density Functional ◽

Structure, Spectroscopy, and Reactivity Properties of Porphyrin Pincers: A Conceptual Density Functional Theory and Time-Dependent Density Functional Theory Study

10.1021/jp077178t ◽

2008 ◽

Vol 112 (2) ◽

pp. 305-311 ◽

Cited By ~ 14

Author(s):

Ying Huang ◽

Aiguo Zhong ◽

Chunying Rong ◽

Xiaoming Xiao ◽

Shubin Liu

Keyword(s):

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in Ring Closures of Radicals

The Journal of Organic Chemistry ◽

10.1021/jo0613885 ◽

2007 ◽

Vol 72 (2) ◽

pp. 348-356 ◽

Cited By ~ 25

Author(s):

B. Pintér ◽

F. De Proft ◽

V. Van Speybroeck ◽

K. Hemelsoet ◽

M. Waroquier ◽

...

Keyword(s):

Density Functional ◽

Functional Theory ◽

Spin Polarized

Spin-Polarized Conceptual Density Functional Theory Study of the Regioselectivity in the [2+2] Photocycloaddition of Enones to Substituted Alkenes

10.1021/jp050773f ◽

2005 ◽

Vol 109 (28) ◽

pp. 6335-6343 ◽

Cited By ~ 33

Author(s):

F. De Proft ◽

S. Fias ◽

C. Van Alsenoy ◽

Paul Geerlings

Keyword(s):

Density Functional ◽

Functional Theory ◽

Spin Polarized

Conceptual density functional theory study on dichloropyridines as ambiphilic molecules

Structural Chemistry ◽

10.1007/s11224-010-9602-1 ◽

2010 ◽

Vol 21 (4) ◽

pp. 727-733 ◽

Cited By ~ 5

Author(s):

Afshan Mohajeri ◽

Mojtaba Alipour

Keyword(s):

Density Functional ◽

Impact of Lewis Acids on Diels−Alder Reaction Reactivity: A Conceptual Density Functional Theory Study

10.1021/jp805410c ◽

2008 ◽

Vol 112 (40) ◽

pp. 9970-9977 ◽

Cited By ~ 30

Author(s):

Yue Xia ◽

Dulin Yin ◽

Chunying Rong ◽

Qiong Xu ◽

Donghong Yin ◽

...

Keyword(s):

Lewis Acids ◽

Density Functional ◽

Alder Reaction ◽

Diels Alder ◽

Functional Theory ◽

Diels Alder Reaction

Conceptual Density Functional Theory Study of the Chemical Reactivity Properties and Bioactivity Scores of the Leu-Enkephalin Opioid Peptide Neurotransmitter

Computational Molecular Bioscience ◽

10.4236/cmb.2019.91002 ◽

2019 ◽

Vol 09 (01) ◽

pp. 13-26 ◽

Cited By ~ 2

Author(s):

Juan Frau ◽

Norma Flores-Holguín ◽

Daniel Glossman-Mitnik

Keyword(s):

Density Functional ◽

Chemical Reactivity ◽

Opioid Peptide ◽

Is It Possible To Determine Oxidation States for Atoms in Molecules Using Density-Based Quantities? An Information-Theoretic Approach and Conceptual Density Functional Theory Study

10.1021/acs.jpca.9b05054 ◽

2019 ◽

Vol 123 (31) ◽

pp. 6751-6760 ◽

Cited By ~ 9

Author(s):

Jingyi Wu ◽

Donghai Yu ◽

Siyuan Liu ◽

Chunying Rong ◽

Aiguo Zhong ◽

...

Keyword(s):

Density Functional ◽

Atoms In Molecules ◽

Oxidation States ◽

Theoretic Approach ◽

Functional Theory ◽

Information Theoretic ◽

Information Theoretic Approach