Electric and structural properties of polymeric graphite carbon nitride (g-C3N4): A Density Functional Theory study

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2016.11.004 ◽

2016 ◽

Vol 1098 ◽

pp. 41-49 ◽

Cited By ~ 19

Author(s):

Alexander M. Silva ◽

Mariana I. Rojas

Keyword(s):

Density Functional Theory ◽

Structural Properties ◽

Density Functional ◽

Carbon Nitride ◽

Density Functional Theory Study ◽

Functional Theory

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Phenyl-Modified Carbon Nitride Quantum Nanoflakes for Ultra-Highly Selective Sensing of Formic Acid: A Combined Experimental by QCM and Density Functional Theory Study

ACS Applied Materials & Interfaces ◽

10.1021/acsami.1c12196 ◽

2021 ◽

Author(s):

Nagy L. Torad ◽

Hamza El-Hosainy ◽

Mohamed Esmat ◽

Khaled E. El-Kelany ◽

Rafat Tahawy ◽

...

Keyword(s):

Density Functional Theory ◽

Formic Acid ◽

Density Functional ◽

Carbon Nitride ◽

Density Functional Theory Study ◽

Functional Theory

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Phase behavior and bulk structural properties of a microphase former with anisotropic competing interactions: A density functional theory study

Physical Review E ◽

10.1103/physreve.96.042607 ◽

2017 ◽

Vol 96 (4) ◽

Cited By ~ 2

Author(s):

Daniel Stopper ◽

Roland Roth

Keyword(s):

Density Functional Theory ◽

Phase Behavior ◽

Structural Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Competing Interactions ◽

Functional Theory

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Correction to “Growth and Structural Properties of MgN (N = 10–56) Clusters: Density Functional Theory Study”

The Journal of Physical Chemistry A ◽

10.1021/jp211558e ◽

2011 ◽

Vol 116 (1) ◽

pp. 798-798 ◽

Cited By ~ 1

Author(s):

Ideh Heidari ◽

Sandip De ◽

S. M. Ghazi ◽

Stefan Goedecker ◽

D. G. Kanhere

Keyword(s):

Density Functional Theory ◽

Structural Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density functional theory study on the structural properties and energetics of microclusters

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2008.02.010 ◽

2008 ◽

Vol 40 (9) ◽

pp. 2921-2930 ◽

Cited By ~ 10

Author(s):

Rengin Peköz ◽

Şakir Erkoç

Keyword(s):

Density Functional Theory ◽

Structural Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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A B3LYP hybrid density functional theory study of structural properties, energies, and heats of formation for silicon–hydrogen compounds

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(99)00197-9 ◽

2000 ◽

Vol 497 (1-3) ◽

pp. 65-73 ◽

Cited By ~ 13

Author(s):

B.S. Jursic

Keyword(s):

Density Functional Theory ◽

Structural Properties ◽

Density Functional ◽

Heats Of Formation ◽

Hybrid Density Functional Theory ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hybrid Density Functional

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Investigation analysis of optoelectronic and structural properties of cis‐ and trans‐structures of azo dyes: density functional theory study

Journal of Physical Organic Chemistry ◽

10.1002/poc.4183 ◽

2021 ◽

Author(s):

Shamsa Bibi ◽

Mehwish Khan ◽

Shafiq ur‐Rehman ◽

Muhammad Yaseen ◽

Shabbir Muhammad ◽

...

Keyword(s):

Density Functional Theory ◽

Structural Properties ◽

Azo Dyes ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Cis And Trans

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Density-Functional Theory Study of Electronic and Structural Properties of Doped Polypyrroles

Journal of the American Chemical Society ◽

10.1021/ja9735618 ◽

1998 ◽

Vol 120 (19) ◽

pp. 4832-4839 ◽

Cited By ~ 27

Author(s):

Renato Colle ◽

Alessandro Curioni

Keyword(s):

Density Functional Theory ◽

Structural Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Electronic And Structural Properties

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Density Functional Theory Study of Structural Properties and Charge Delocalization in Carbonium Ions (C3 to C5)

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2008.2583 ◽

2008 ◽

Vol 5 (7) ◽

pp. 1420-1427

Author(s):

M. Hafied ◽

M. Belloum

Keyword(s):

Density Functional Theory ◽

Structural Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Charge Delocalization ◽

Carbonium Ions

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Growth and Structural Properties of MgN(N= 10–56) Clusters: Density Functional Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp204442e ◽

2011 ◽

Vol 115 (44) ◽

pp. 12307-12314 ◽

Cited By ~ 19

Author(s):

Ideh Heidari ◽

Sandip De ◽

S. M. Ghazi ◽

Stefan Goedecker ◽

D. G. Kanhere

Keyword(s):

Density Functional Theory ◽

Structural Properties ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study of Single-Atom V, Nb, and Ta Catalysts on Graphene and Carbon Nitride for Selective Nitrogen Reduction

ACS Applied Nano Materials ◽

10.1021/acsanm.0c00512 ◽

2020 ◽

Vol 3 (6) ◽

pp. 5149-5159 ◽

Cited By ~ 3

Author(s):

Chunjin Ren ◽

Qianyu Jiang ◽

Wei Lin ◽

Yongfan Zhang ◽

Shuping Huang ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Carbon Nitride ◽

Single Atom ◽

Density Functional Theory Study ◽

Functional Theory ◽

Nitrogen Reduction

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