Relativistic Density Functional Theory Study of Dioxoactinide(VI) and -(V) Complexation with Alaskaphyrin and Related Schiff-Base Macrocyclic Ligands

Grigory A. Shamov; Georg Schreckenbach

doi:10.1021/jp063060l

Relativistic Density Functional Theory Study of Dioxoactinide(VI) and -(V) Complexation with Alaskaphyrin and Related Schiff-Base Macrocyclic Ligands

The Journal of Physical Chemistry A ◽

10.1021/jp063060l ◽

2006 ◽

Vol 110 (30) ◽

pp. 9486-9499 ◽

Cited By ~ 47

Author(s):

Grigory A. Shamov ◽

Georg Schreckenbach

Keyword(s):

Density Functional Theory ◽

Schiff Base ◽

Density Functional ◽

Macrocyclic Ligands ◽

Density Functional Theory Study ◽

Functional Theory

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Twisted intramolecular charge transfer: A time-dependent density functional theory study on the sensing mechanism of a Schiff base sensor for fluoride

Chemical Physics Letters ◽

10.1016/j.cplett.2019.136894 ◽

2020 ◽

Vol 738 ◽

pp. 136894 ◽

Cited By ~ 2

Author(s):

Dong Liu ◽

Lei Shi ◽

Shu-Huan Gao ◽

Yu-Heng Wu ◽

Guang-Yue Li ◽

...

Keyword(s):

Density Functional Theory ◽

Schiff Base ◽

Charge Transfer ◽

Density Functional ◽

Intramolecular Charge Transfer ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Twisted Intramolecular Charge Transfer ◽

Dependent Density

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Synthesis, crystal structures and density functional theory study of dimeric copper(II) complexes of a tridentate Schiff-base ligand

Inorganica Chimica Acta ◽

10.1016/j.ica.2009.05.067 ◽

2009 ◽

Vol 362 (11) ◽

pp. 4081-4086 ◽

Cited By ~ 7

Author(s):

Rongqing Li ◽

Pusu Zhao ◽

Yulan Zhu ◽

Weiguang Zhang ◽

Hongyan Wang

Keyword(s):

Density Functional Theory ◽

Schiff Base ◽

Crystal Structures ◽

Schiff Base Ligand ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Tridentate Schiff Base

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Reactivity of a Phospholipid Monolayer Model under Periodic Boundary Conditions: A Density Functional Theory Study of the Schiff Base Formation between Phosphatidylethanolamine and Acetaldehyde

The Journal of Physical Chemistry B ◽

10.1021/jp1088367 ◽

2010 ◽

Vol 114 (48) ◽

pp. 15879-15885 ◽

Cited By ~ 18

Author(s):

Christian Solís-Calero ◽

Joaquín Ortega-Castro ◽

Francisco Muñoz

Keyword(s):

Density Functional Theory ◽

Schiff Base ◽

Density Functional ◽

Periodic Boundary ◽

Periodic Boundary Conditions ◽

Density Functional Theory Study ◽

Functional Theory ◽

Schiff Base Formation ◽

Base Formation ◽

Monolayer Model

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New heterocyclic Schiff base‐metal complex: Synthesis, characterization, density functional theory study, and antimicrobial evaluation

Applied Organometallic Chemistry ◽

10.1002/aoc.6322 ◽

2021 ◽

Author(s):

Heba E. Hashem ◽

Eslam A. Mohamed ◽

Ahmed A. Farag ◽

Nabel A. Negm ◽

Eman A. M. Azmy

Keyword(s):

Density Functional Theory ◽

Schiff Base ◽

Metal Complex ◽

Base Metal ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Antimicrobial Evaluation

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Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

Molecular Physics ◽

10.1080/002689799165107 ◽

1999 ◽

Vol 96 (6) ◽

pp. 993-1000 ◽

Cited By ~ 2

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.90513 ◽

2010 ◽

Vol 31 (1) ◽

pp. 49-55

Author(s):

Zhanhong CHEN ◽

Kaining DING ◽

Xianglan XU ◽

Junqian LI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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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 Theory ◽

Density Functional ◽

Electronic Effect ◽

Density Functional Theory Study ◽

Functional Theory ◽

The Relationship

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Density Functional Theory Study of the Gas Phase and Surface Reaction Kinetics for the MOVPE Growth of GaAs1–yBiy

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10399 ◽

2020 ◽

Vol 124 (9) ◽

pp. 1682-1697

Author(s):

Ryan C. Lucas ◽

Dane Morgan ◽

Thomas F. Kuech

Keyword(s):

Density Functional Theory ◽

Reaction Kinetics ◽

Gas Phase ◽

Density Functional ◽

Surface Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Movpe Growth ◽

Surface Reaction Kinetics

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Structural Stability of Ruthenium Nanoparticles: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.7b08672 ◽

2017 ◽

Vol 121 (49) ◽

pp. 27445-27452 ◽

Cited By ~ 21

Author(s):

Yusuke Nanba ◽

Takayoshi Ishimoto ◽

Michihisa Koyama

Keyword(s):

Density Functional Theory ◽

Structural Stability ◽

Density Functional ◽

Density Functional Theory Study ◽

Ruthenium Nanoparticles ◽

Functional Theory

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Density Functional Theory Study on Electronic and Magnetic Properties of Mn‐Doped (MgO)n (n=2–10) Clusters

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/26/01/35-42 ◽

2013 ◽

Vol 26 (1) ◽

pp. 35-42 ◽

Cited By ~ 10

Author(s):

Peng Wang ◽

Ming‐xia Yang ◽

Sheng‐li Zhang ◽

Shi‐ping Huang ◽

Hui‐ping Tian

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

Mn Doped

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