The Origin of the Chiral gauche-Conformation Preferences in Halomethyl Methyl Ethers. A Hybrid-Density Functional Study and Natural Bond Orbital Interpretation

Russian Journal of Physical Chemistry A ◽

10.1134/s0036024420110138 ◽

2020 ◽

Vol 94 (11) ◽

pp. 2272-2281

Author(s):

Abbas Kasaei ◽

Reza Fazaeli

Keyword(s):

Density Functional ◽

Natural Bond Orbital ◽

Functional Study ◽

Gauche Conformation ◽

Density Functional Study ◽

Hybrid Density Functional

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Hybrid density functional study of optically active Er3+ centers in GaN

physica status solidi (RRL) - Rapid Research Letters ◽

10.1002/pssr.201510269 ◽

2015 ◽

Vol 9 (12) ◽

pp. 722-725 ◽

Author(s):

Khang Hoang

Keyword(s):

Density Functional ◽

Optically Active ◽

Functional Study ◽

Density Functional Study ◽

Hybrid Density Functional

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A Hybrid Density Functional Study of O−O Bond Cleavage and Phenyl Ring Hydroxylation for a Biomimetic Non-Heme Iron Complex

Inorganic Chemistry ◽

10.1021/ic035395c ◽

2004 ◽

Vol 43 (10) ◽

pp. 3277-3291 ◽

Author(s):

Tomasz Borowski ◽

Arianna Bassan ◽

Per E. M. Siegbahn

Keyword(s):

Phenyl Ring ◽

Density Functional ◽

Bond Cleavage ◽

Iron Complex ◽

Heme Iron ◽

Functional Study ◽

Density Functional Study ◽

Non Heme Iron ◽

Hybrid Density Functional ◽

Ring Hydroxylation

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Electronic, magnetic and optical properties of C, N-doped TiO2 anatase: A hybrid density functional study

10.1063/1.5113233 ◽

2019 ◽

Author(s):

Pooja Basera ◽

Shikha Saini ◽

Ekta Arora ◽

Arunima Singh ◽

Saswata Bhattacharya

Keyword(s):

Optical Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Tio2 Anatase ◽

Hybrid Density Functional

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Hybrid density functional study on the electronic structures and properties of P3HT-PbS and P3HT-CdS hybrid interface for photovoltaic applications

Journal of Computational Chemistry ◽

10.1002/jcc.25378 ◽

2018 ◽

Vol 39 (24) ◽

pp. 1990-1999

Author(s):

Thao P. Nguyen ◽

Ji Hoon Shim

Keyword(s):

Electronic Structures ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Structures And Properties ◽

Photovoltaic Applications ◽

Hybrid Interface ◽

Hybrid Density Functional

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Hybrid Density Functional Study on Plutonium Dioxide

Proceedings of the International Conference on Strongly Correlated Electron Systems (SCES2013) ◽

10.7566/jpscp.3.017034 ◽

2014 ◽

Author(s):

Hiroki Nakamura ◽

Masahiko Machida

Keyword(s):

Density Functional ◽

Functional Study ◽

Plutonium Dioxide ◽

Density Functional Study ◽

Hybrid Density Functional

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A Hybrid Density Functional Study of Zigzag and Chiral Si Nanotubes

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2008.2487 ◽

2008 ◽

Vol 5 (4) ◽

pp. 464-475 ◽

Author(s):

Somilkumar J. Rathi ◽

Asok K. Ray

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Hybrid Density Functional

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Large Enhancement of Reactivity of Diels−Alder Reactions on a C(001)−(2×1) Surface: A Hybrid Density-Functional Study

The Journal of Physical Chemistry B ◽

10.1021/jp0028655 ◽

2001 ◽

Vol 105 (9) ◽

pp. 1813-1816 ◽

Author(s):

Yasuharu Okamoto

Keyword(s):

Density Functional ◽

Diels Alder ◽

Functional Study ◽

Density Functional Study ◽

Large Enhancement ◽

Hybrid Density Functional

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Hybrid density functional study of ligand coordination effects on the magnetic couplings and the dioxygen binding of the models of hemocyanin

International Journal of Quantum Chemistry ◽

10.1002/qua.21479 ◽

2007 ◽

Vol 107 (15) ◽

pp. 3103-3119 ◽

Author(s):

Yu Takano ◽

Kizashi Yamaguchi

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Ligand Coordination ◽

Magnetic Couplings ◽

Hybrid Density Functional

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On the electronic and geometric structures of armchair GeC nanotubes: a hybrid density functional study

Nanotechnology ◽

10.1088/0957-4484/19/33/335706 ◽

2008 ◽

Vol 19 (33) ◽

pp. 335706 ◽

Author(s):

Somilkumar J Rathi ◽

Asok K Ray

Keyword(s):

Density Functional ◽

Functional Study ◽

Geometric Structures ◽

Density Functional Study ◽

Hybrid Density Functional ◽

Electronic And Geometric Structures

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4-Hydroxyphenylpyruvate Dioxygenase: A Hybrid Density Functional Study of the Catalytic Reaction Mechanism

Biochemistry ◽

10.1021/bi049503y ◽

2004 ◽

Vol 43 (38) ◽

pp. 12331-12342 ◽

Author(s):

Tomasz Borowski ◽

Arianna Bassan ◽

Per E. M. Siegbahn

Keyword(s):

Reaction Mechanism ◽

Catalytic Reaction ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Hybrid Density Functional ◽

Catalytic Reaction Mechanism

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