Perovskite; DFT; LDA; GGA; ABINIT - Articles - Scientific Research Publishing

DFT Calculations on the Effect of Solvation on the Tautomeric Reactions for Wobble Gua-Thy and Canonical Gua-Cyt Base-Pairs (Articles)

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

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

DOI: 10.4236/jmp.2013.43A059 4,870 Downloads 8,099 Views Citations
This article belongs to the Special Issue on Density Functional Theory
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 4,477 Downloads 7,102 Views Citations
SARs Investigation of α-, β-, γ-, δ-, ε-RuCl₂(Azpy)₂ Complexes as Antitumor Drugs (Articles)

Kafoumba Bamba, Ouattara Wawohinlin Patrice, N’Guessan Kouakou Nobel, Nahossé Ziao

Computational Chemistry Vol.4 No.1, January 6, 2016

DOI: 10.4236/cc.2016.41001 3,305 Downloads 4,598 Views Citations
Theoretical and Electrochemical Characterization of δ-RuCl₂(Nazpy)₂: Application to Oxidation of D-Glucose (Articles)

Wawohinlin Patrice Ouattara, Kafoumba Bamba, Nahossé Ziao, Kouakou Nobel N’guessan

American Journal of Analytical Chemistry Vol.7 No.1, January 22, 2016

DOI: 10.4236/ajac.2016.71006 4,534 Downloads 5,807 Views Citations
Density Functional Theory Studies of Structural Properties and Natural Bond Orbital for a New Silver Halo Compound (Articles)

Shahriar Ghamami, Amir Lashgari

Open Access Library Journal Vol.1 No.3, June 3, 2014

DOI: 10.4236/oalib.1100422 1,246 Downloads 2,121 Views Citations
Landau Theory of Fermi Liquid in a Relativistic Nonlinear (σ, ω) Model at Finite Temperature (Articles)

Schun T. Uechi, Hiroshi Uechi

Open Access Library Journal Vol.3 No.7, July 28, 2016

DOI: 10.4236/oalib.1102757 1,002 Downloads 2,516 Views Citations
The Effects of Oxidation States, Spin States and Solvents on Molecular Structure, Stability and Spectroscopic Properties of Fe-Catechol Complexes: A Theoretical Study (Articles)

Mohammad A. Matin, Mazharul M. Islam, Thomas Bredow, Mohammed Abdul Aziz

Advances in Chemical Engineering and Science Vol.7 No.2, March 7, 2017

DOI: 10.4236/aces.2017.72011 2,708 Downloads 6,988 Views Citations
Comparative Study of the Chemical Reactivity of Helical Peptide Models for Protein Glycation (Articles)

Juan Frau, Daniel Glossman-Mitnik

Computational Chemistry Vol.5 No.2, April 28, 2017

DOI: 10.4236/cc.2017.52006 1,442 Downloads 2,713 Views Citations
A Complete DFT, TD-DFT and Non-Linear Optical Property Study on 6-Amino-2-Methylpyridine-3-Carbonitrile (Articles)

Durai Sakthi, Madhu Prakasam, Annamalai Prakasam, Santhanam Sivakumar, Ponnusamy Munusamy Anbarasan

Computational Chemistry Vol.5 No.3, July 27, 2017

DOI: 10.4236/cc.2017.53011 1,385 Downloads 3,817 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 1,461 Downloads 4,321 Views Citations
Computational Study for the Aromatic Nucleophilic Substitution Reaction on 1-Dimethylamino-2,4-bis(trifluoroacetyl)-naphthalene with Amines (Articles)

Norio Ota, Tomohiro Nakada, Takumi Shintani, Yasuhiro Kamitori, Etsuji Okada

International Journal of Organic Chemistry Vol.8 No.3, August 2, 2018

DOI: 10.4236/ijoc.2018.83020 1,535 Downloads 3,798 Views Citations
Chemical Reactivity Properties, Drug-Likeness Features and Bioactivity Scores of the Cholecystokinin Peptide Hormone (Articles)

Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik

Computational Molecular Bioscience Vol.9 No.2, June 28, 2019

DOI: 10.4236/cmb.2019.92004 804 Downloads 2,122 Views Citations
Spectroscopic Characterization, Molecular Modeling and DFT/TD-DFT/PCM Calculations of Novel Hydrogen-Bonded Charge Transfer Complex between Chloranilic Acid and 2-Amino-4,6-Dimethylpyridine (Articles)

Khairia M. Al-Ahmary, Fatimah A. Alshehri, Faten M. Atlam, Mohamed K. Awad

Open Journal of Physical Chemistry Vol.10 No.1, February 13, 2020

DOI: 10.4236/ojpc.2020.101001 1,030 Downloads 3,487 Views Citations
Key Role of Some Specific Occupied Molecular Orbitals of Short Chain n-Alkanes in Their Surface Tension and Reaction Rate Constants with Hydroxyl Radicals: DFT Study (Articles)

Mikhail Yu Gorbachev, Natalia N. Gorinchoy, Ion Arsene

International Journal of Organic Chemistry Vol.11 No.1, January 29, 2021

DOI: 10.4236/ijoc.2021.111001 719 Downloads 1,900 Views Citations
Theoretical Determination of Influence of the Metallic State of Oxidation toward Cytotoxic Activity: Case of Ruthenium Complexes (Articles)

Bamba Kafoumba, Ouattara Wawohinlin Patrice, Diarrassouba Fatogoma, Lamoussa Ouattara, Massapihanhoro Pierre Ouattara, Kouakou Nobel N’guessan, Ehouman Ahissan Donatien, Ziao Nahossé

Computational Chemistry Vol.9 No.2, April 30, 2021

DOI: 10.4236/cc.2021.92006 518 Downloads 1,931 Views Citations
Dyeing Thermodynamics and Supramolecular Structure of Lac Red on Protein Fibers (Articles)

Kewen Fu, Jian Li, Dongkai Qin, Luwei Shi, Xiangyu Ni, Kaikai Zhao, Dequan Xu, Ailin Yuan, Chunling Zheng

Journal of Textile Science and Technology Vol.8 No.2, May 26, 2022

DOI: 10.4236/jtst.2022.82008 331 Downloads 1,352 Views Citations
Molecular Orbital Nature of Solubility of Shot Chain n-Alkanes in Water and Their Reaction Rate Constants with Nitronium Cations: A DFT Study (Articles)

Mikhail Yu. Gorbachev, Natalia N. Gorinchoy

International Journal of Organic Chemistry Vol.12 No.2, June 9, 2022

DOI: 10.4236/ijoc.2022.122008 318 Downloads 1,239 Views Citations
Theoretical Investigation of Ru(II) Complexes as Photosensitizer for Photodynamic Therapy (Articles)

Bamba Kafoumba, Ouattara Lamoussa, Massapihanhoro Pierre Ouattara, Ouattara Wawohinlin Patrice, Diarrassouba Fatogoma, N’guessan Kouakou Nobel, Ehouman Ahissan Donatien, Ziao Nahossé

Computational Molecular Bioscience Vol.12 No.2, June 29, 2022

DOI: 10.4236/cmb.2022.122007 231 Downloads 1,123 Views Citations
Electronic Aspects of the Synergistic Antioxidant Interaction of Various Pairs “Phenolic Food Acid and Glutathione” in Their Reactions with the Stable Radical Cation ABTS^+· (Articles)

Mikhail Yu. Gorbachev, Natalia N. Gorinchoy, Iolanta I. Balan

International Journal of Organic Chemistry Vol.13 No.3, September 26, 2023

DOI: 10.4236/ijoc.2023.133008 302 Downloads 1,134 Views Citations
Theoretical Investigation on the Stability and Reactivity of Imidazo [1,2-a] Pyridine N-Acylhydrazone Derivatives Using Density Functional Theory (Articles)

Camara Tchambaga Etienne, Sangare Kassoum, Dosso Ouehi, Ablo Evrard, Sekou Diomande, Souleymane Coulibaly, Siomenan Coulibali

Computational Chemistry Vol.12 No.1, January 31, 2024

DOI: 10.4236/cc.2024.121001 223 Downloads 849 Views Citations

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