Perovskite ZrTiPbO32 Density Functional Theory DFT - Articles

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
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 3,490 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 1,353 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 1,240 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
Hybrid Singular Parameter Phasor Measurement Based on the Discrete Fourier Transform (DFT)-Adaptive Artificial Neural Network (ADALINE) Algorithm (Articles)

Gabriel Musonda, Charles Lubobya, Ackim Zulu

Journal of Power and Energy Engineering Vol.13 No.9, September 24, 2025

DOI: 10.4236/jpee.2025.139019 52 Downloads 335 Views Citations
Recent Advances in Solar Photovoltaic Technology: Materials, Efficiency, and Applications (Articles)

Hamod Ghorm Ali Alshomrani, Abdullah F. Aljohani, Nasser Yahya A. Alahmari, Ahmed Baalghayth M. Alalyani, Abeer Hdaddi

Energy and Power Engineering Vol.18 No.2, February 4, 2026

DOI: 10.4236/epe.2026.182004 118 Downloads 911 Views Citations
Walnut Trim down Lipid Profile and BMI in Obese Male in Different Ethnic Groups of Quetta Population, Pakistan (Articles)

Rehana Mushtaq, Rubina Mushtaq, Sobia Khwaja, Zahida Tasawar Khan

Food and Nutrition Sciences Vol.4 No.10, September 25, 2013

DOI: 10.4236/fns.2013.410139 4,496 Downloads 6,490 Views Citations
Analytical Evaluation of Energy and Electron Concentrations in Quantum Wells of the High Electron Mobility Transistors (Articles)

Salih Saygi

Open Journal of Applied Sciences Vol.4 No.3, March 11, 2014

DOI: 10.4236/ojapps.2014.43014 3,669 Downloads 5,661 Views Citations
Investigation of the Behavior of a Jet Issued into Two-Layer Density-Stratified Fluid (Articles)

Shogo Shakouchi, Shota Fukue, Tomomi Uchiyama

Journal of Flow Control, Measurement & Visualization Vol.3 No.1, December 15, 2014

DOI: 10.4236/jfcmv.2015.31001 4,109 Downloads 5,260 Views Citations
A New Formulation to the Point Kinetics Equations Considering the Time Variation of the Neutron Currents (Articles)

Anderson Lupo Nunes, Aquilino Senra Martinez, Fernando Carvalho da Silva, Daniel Artur Pinheiro Palma

World Journal of Nuclear Science and Technology Vol.5 No.1, January 29, 2015

DOI: 10.4236/wjnst.2015.51006 5,367 Downloads 8,134 Views Citations
Electronic Structure of Sodium Thiogermanate (Articles)

Dmytro Ivanovych Bletskan, Vasyl Vasyliovych Vakulchak, Vasyl Mykolaiovych Kabatsii

Open Journal of Inorganic Non-metallic Materials Vol.5 No.2, March 11, 2015

DOI: 10.4236/ojinm.2015.52004 4,631 Downloads 6,317 Views Citations
Improved Clustering Algorithm Based on Density-Isoline (Articles)

Bin Yan, Guangming Deng

Open Journal of Statistics Vol.5 No.4, June 10, 2015

DOI: 10.4236/ojs.2015.54032 3,178 Downloads 4,458 Views Citations
Apolipoprotein B Is a Good Tool for Screening Dyslipidaemia in Apparently Healthy Population (Articles)

L. V. Athiththan, M. F. F. Nusha, U. P. K. Hettiaratchi, P. P. R. Perera

Journal of Biosciences and Medicines Vol.4 No.5, May 19, 2016

DOI: 10.4236/jbm.2016.45006 2,211 Downloads 4,062 Views Citations

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