Conceptual Density Functional Descriptors - Articles

A Study by Ab-Initio Calculation of Structural and Electronic Properties of Semiconductor Nanostructures Based on ZnSe (Articles)

A. Rachidi, E. H. Atmani, N. Fazouan, M. Boujnah

Materials Sciences and Applications Vol.7 No.9, September 29, 2016

DOI: 10.4236/msa.2016.79047 1,974 Downloads 4,747 Views Citations
This article belongs to the Special Issue on Advanced Functional Materials Research
First Principle Study of the Structural and Piezoelectric Properties of Perovskite ZrTi(PbO₃)₂ Materials for Naval SONAR (Articles)

Owolabi Joshua Adeyemi, Gidado Mohammed Mawashi, Alhassan Shuaibu, Bamikole Johnson Akinade, Ugbe Raphael Ushiekpan

Journal of Applied Mathematics and Physics Vol.7 No.2, February 14, 2019

DOI: 10.4236/jamp.2019.72022 2,061 Downloads 3,793 Views Citations
Theoretical Study by Density Functional Theory Method (DFT) of Stability, Tautomerism, Reactivity and Prediction of Acidity of Quinolein-4-One Derivatives (Articles)

Affoué Lucie Bédé, Amon Benjamine Assoma, Kicho Denis Yapo, Mamadou Guy-Richard Koné, Soleymane Koné, Mawa Koné, Boka Robert N’Guessan, El-Hadji Sawaliho Bamba

Computational Chemistry Vol.6 No.3, July 25, 2018

DOI: 10.4236/cc.2018.63005 1,719 Downloads 4,790 Views Citations
Genetic Divergence in Mango and Obtaining Minimum Efficient Descriptors (Articles)

Sandra da Costa Preisigke, Adryellison Lemes de Campos, Nadsley Seraglio Souza, Leonarda Grillo Neves, Marco Antonio Aparecido Barelli, Petterson Baptista da Luz, Kelly Lana Araújo, Severino de Paiva Sobrinho

American Journal of Plant Sciences Vol.4 No.12, December 4, 2013

DOI: 10.4236/ajps.2013.412287 4,456 Downloads 6,292 Views Citations
On the SDD and ISDD Indices (Articles)

José Luis Palacios

Open Journal of Applied Sciences Vol.14 No.2, February 29, 2024

DOI: 10.4236/ojapps.2024.142033 192 Downloads 1,345 Views Citations
Structural and Electronic Properties of Bixo₃ (X = Mn, Fe, Cr) (Articles)

Djillali Bensaid, Nour-Eddine Benkhettou, Ali Kourdassi

Journal of Modern Physics Vol.2 No.7, July 11, 2011

DOI: 10.4236/jmp.2011.27075 8,406 Downloads 18,210 Views Citations
Quantification of Inositol Hexa-Kis Phosphate in Environmental Samples (Articles)

Lynne P. Heighton, Merle Zimmerman, Clifford P. Rice, Eton E. Codling, John A. Tossell, Walter F. Schmidt

Open Journal of Soil Science Vol.2 No.1, March 28, 2012

DOI: 10.4236/ojss.2012.21009 5,134 Downloads 8,775 Views Citations
A First Principles Investigation of the Mechanical Properties of g-TlN (Articles)

Qing Peng, Chao Liang, Wei Ji, Suvranu De

Modeling and Numerical Simulation of Material Science Vol.2 No.4, October 22, 2012

DOI: 10.4236/mnsms.2012.24009 6,082 Downloads 13,897 Views Citations
Dimensionality Effects in Dipolar Fluids: A Density Functional Theory Study (Articles)

Remi Geiger, Sabine H. L. Klapp

Journal of Modern Physics Vol.4 No.3A, March 29, 2013

DOI: 10.4236/jmp.2013.43A056 4,419 Downloads 7,669 Views Citations
This article belongs to the Special Issue on Density Functional Theory
DFT Study on Reaction Mechanism of DNA Base Pair with Hydroxyl Radical (Articles)

Eisuke Shimizu, Ryota Hoshino, Kazuya Nomura, Victor I. Danilov, Noriyuki Kurita

Journal of Modern Physics Vol.4 No.3A, March 29, 2013

DOI: 10.4236/jmp.2013.43A062 5,366 Downloads 9,537 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Theoretical investigation of the dispersion interaction in argon dimer and trimer (Articles)

Abdullah H. Quasti, Walid I. Hassan

Journal of Biophysical Chemistry Vol.4 No.2, May 24, 2013

DOI: 10.4236/jbpc.2013.42013 4,779 Downloads 7,884 Views Citations
The Mechanism of Formation of Glass-Ionomer Cement: A Theoretical Study (Articles)

Jair Gaviria, Claudia G. García, Ederley Vélez, Jairo Quijano

Modeling and Numerical Simulation of Material Science Vol.3 No.4, October 15, 2013

DOI: 10.4236/mnsms.2013.34021 6,013 Downloads 9,478 Views Citations
Two-water-assisted racemization of the succinimide intermediate formed in proteins. A computational model study (Articles)

Ohgi Takahashi

Health Vol.5 No.12, December 18, 2013

DOI: 10.4236/health.2013.512273 4,289 Downloads 6,485 Views Citations
Quantum Chemical Studies on the Corrosion Inhibition of Mild Steel by Piperidin-4-One Derivatives in 1 M H₃PO₄ (Articles)

Kalaiselvi Kathirvel, Brindha Thirumalairaj, Mallika Jaganathan

Open Journal of Metal Vol.4 No.4, October 30, 2014

DOI: 10.4236/ojmetal.2014.44009 4,511 Downloads 7,162 Views Citations
First Principles Study of the Structural and Electronic Properties of the ZnO/Cu₂O Heterojunction (Articles)

Mabrouk Zemzemi, Sahbi Alaya

Materials Sciences and Applications Vol.6 No.7, July 16, 2015

DOI: 10.4236/msa.2015.67068 4,678 Downloads 7,269 Views Citations
A Theoretical Study of β-Amino Acid Conformational Energies and Solvent Effect (Articles)

Victor F. Waingeh, Felix N. Ngassa, Jie Song

Open Journal of Physical Chemistry Vol.5 No.4, November 12, 2015

DOI: 10.4236/ojpc.2015.54013 4,518 Downloads 6,614 Views Citations
Understanding the Relativistic Generalization of Density Functional Theory (DFT) and Completing It in Practice (Articles)

Diola Bagayoko

Journal of Modern Physics Vol.7 No.9, May 26, 2016

DOI: 10.4236/jmp.2016.79083 2,475 Downloads 5,132 Views Citations
This article belongs to the Special Issue on Density Functional Theory Research
Theoretical Insights Elucidate Novel Active Phosphonate Esters—Cephalosporin Antibiotics’ Intermediate (Articles)

Youmin Sun, Huixue Ren, Xiaofeng Wei, Guiqin Zhang

Open Journal of Inorganic Chemistry Vol.6 No.4, October 17, 2016

DOI: 10.4236/ojic.2016.64017 1,933 Downloads 3,487 Views Citations
This article belongs to the Special Issue on Metal Complexes
Accurate Electronic, Transport, and Bulk Properties of Zinc Blende Gallium Arsenide (Zb-GaAs) (Articles)

Yacouba Issa Diakite, Sibiri D. Traore, Yuriy Malozovsky, Bethuel Khamala, Lashounda Franklin, Diola Bagayoko

Journal of Modern Physics Vol.8 No.4, March 20, 2017

DOI: 10.4236/jmp.2017.84035 1,900 Downloads 3,932 Views Citations
Ab-Initio Computations of Electronic, Transport, and Structural Properties of zinc-blende Beryllium Selenide (zb-BeSe) (Articles)

Richard Inakpenu, Cheick Bamba, Ifeanyi H. Nwigboji, Lashounda Franklin, Yuriy Malozovsky, Guang-Lin Zhao, Diola Bagayoko

Journal of Modern Physics Vol.8 No.4, March 20, 2017

DOI: 10.4236/jmp.2017.84037 1,815 Downloads 3,265 Views Citations
This article belongs to the Special Issue on Density Functional Theory

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