Variational Properties of Density Functional Theory - 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 1,976 Downloads 4,756 Views Citations
This article belongs to the Special Issue on Advanced Functional Materials Research
Corrosion Inhibition of Aluminium in Gas and Acid Media by Some Chalcone-Based N-(3-Aminopropyl)Imidazoles: TD-DFT-Based FMO, Conceptual DFT, QTAIM and EDA Studies (Articles)

Fritzgerald Kogge Bine, Stanley Numbonui Tasheh, Nyiang Kennet Nkungli

Computational Chemistry Vol.9 No.1, January 5, 2021

DOI: 10.4236/cc.2021.91003 748 Downloads 2,352 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 8,410 Downloads 18,218 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 5,140 Downloads 8,786 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 7,675 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 5,368 Downloads 9,542 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 4,780 Downloads 7,888 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 6,014 Downloads 9,483 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 4,290 Downloads 6,489 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 7,166 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 4,519 Downloads 6,618 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 2,476 Downloads 5,136 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 3,488 Views Citations
This article belongs to the Special Issue on Metal Complexes
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 3,267 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Surface Properties of Novel Surfactant, Dihexadecyl Gemini Phosphate, Monolayers on Water Surface by Dropping Method (Articles)

Yusuke Kobayashi, Takahiko Amano, Keijiro Taga, Yasushi Yamamoto, Zameer Shervani, Masato Yamamoto

Journal of Biophysical Chemistry Vol.8 No.4, November 3, 2017

DOI: 10.4236/jbpc.2017.84004 1,454 Downloads 2,953 Views Citations
Elucidating the Chemisorption Phenomena in SERS Studies via Computational Modeling (Articles)

Yvonne E. Ejorh, William H. Ilsley, Beng Guat Ooi

Optics and Photonics Journal Vol.8 No.6, June 27, 2018

DOI: 10.4236/opj.2018.86019 1,512 Downloads 4,488 Views Citations
Different Interaction Mechanisms of Evaporated Porphyrin Films Exposed to NO₂ (Articles)

M. Rivera, M. Rivera, J. M. Rivera, O. Amelines-Sarria, Y. A. Wang

Advances in Materials Physics and Chemistry Vol.8 No.11, November 16, 2018

DOI: 10.4236/ampc.2018.811030 1,422 Downloads 2,839 Views Citations
Ab-Initio Computations of Electronic, Transport, and Related Properties of Chromium Disilicide (CrSi₂) (Articles)

Shaibu Onuche Mathias, Yuriy Malozovsky, Lashounda Franklin, Diola Bagayoko

Journal of Modern Physics Vol.9 No.14, December 20, 2018

DOI: 10.4236/jmp.2018.914158 819 Downloads 2,041 Views Citations
Quantum-Chemical Estimating Interaction of sp²-Carbon Nanoclusters with PE and PP Oligomers (Articles)

Mykola Kartel, Euvgeniy Demianenko, Оksana Сherniuk, Mariya Terets, Yurii Sementsov, Bo Wang

Journal of Materials Science and Chemical Engineering Vol.7 No.7, July 10, 2019

DOI: 10.4236/msce.2019.77001 737 Downloads 1,794 Views Citations
A Density Functional Theory (DFT) Investigation on the Structure and Spectroscopic Behavior of 2-Aminoterephthalic Acid and Its Sodium Salts (Articles)

Mohammad A. Matin, Samiran Bhattacharjee, Md. Aftab Ali Shaikh, Tapas Debnath, Mohammed Abdul Aziz

Green and Sustainable Chemistry Vol.10 No.2, March 11, 2020

DOI: 10.4236/gsc.2020.102004 1,188 Downloads 3,097 Views Citations

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