DFT Natural Bond Orbitals - Articles - Scientific Research Publishing

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 4,318 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 1,533 Downloads 3,796 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 2,121 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 718 Downloads 1,898 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 1,930 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 1,238 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 230 Downloads 1,122 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 1,130 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 847 Views Citations
Study the Structural, Electronic, Optical Properties of CZTS Compound after Doping Ba at Zn Site and Si at Sn Site Using Density Functional Theory (DFT) (Articles)

Fatema Najrin, Rabeya Bakar Sarna, Sayedul Hasan, Shariful Islam, Budrun Neher, Md. Mahbubur Rahman Bhuiyan, Farid Ahmed

Materials Sciences and Applications Vol.15 No.9, September 11, 2024

DOI: 10.4236/msa.2024.159021 141 Downloads 930 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 333 Views Citations
Natural Rubber/Fluoro Elastomer Blends: Effect of Third Component on Cure Characteristics, Morphology,Mechanical Properties, and Automotive Fuel Swelling (Articles)

Manisara Phiriyawirut, Thalatchanan Limwongwatthananan, Surawut Kaemram, Sirithada Wiengkaew

Open Journal of Polymer Chemistry Vol.3 No.4, September 17, 2013

DOI: 10.4236/ojpchem.2013.34014 5,461 Downloads 10,183 Views Citations
What Is Number? (Articles)

Kazuhiko Kotani

Open Journal of Philosophy Vol.7 No.2, May 31, 2017

DOI: 10.4236/ojpp.2017.72008 3,384 Downloads 8,516 Views Citations
Numerical Analysis of the Transient Process of Flow and Heat Transfer at High Rayleigh Number in a Partially Open Habitat Heated from Above (Articles)

Kodjo Kpode, Yawovi Nougbléga, Cheikh Mbow, Magolmèèna Banna

Open Journal of Fluid Dynamics Vol.9 No.3, September 24, 2019

DOI: 10.4236/ojfd.2019.93017 640 Downloads 1,690 Views Citations
Practical Engineering Behavior of Egyptian Collapsible Soils, Laboratory and In-Situ Experimental Study (Articles)

Naema A. Ali

Open Journal of Civil Engineering Vol.11 No.3, August 23, 2021

DOI: 10.4236/ojce.2021.113017 492 Downloads 2,357 Views Citations
Numerical Study of Heat Transfer in a Differentially Heated Cavity (Articles)

Amadou Konfe, Adrien Sanembaye, Alfred Bayala, Sié Kam

Energy and Power Engineering Vol.15 No.12, December 27, 2023

DOI: 10.4236/epe.2023.1512028 269 Downloads 1,185 Views Citations
Natural Convective Boundary Layer Flow over a Horizontal Plate Embedded in a Porous Medium Saturated with a Nanofluid (Articles)

Rama Subba Reddy Gorla, Ali Chamkha

Journal of Modern Physics Vol.2 No.2, March 22, 2011

DOI: 10.4236/jmp.2011.22011 8,378 Downloads 20,244 Views Citations
Cancer chemoprevention through the induction of apoptosis by natural compounds (Articles)

Toshiya Kuno, Testuya Tsukamoto, Akira Hara, Takuji Tanaka

Journal of Biophysical Chemistry Vol.3 No.2, May 29, 2012

DOI: 10.4236/jbpc.2012.32018 9,810 Downloads 19,954 Views Citations
Adsorption of Nickel in Aqueous Solution onto Natural Maghnite (Articles)

Mohamed Amine Zenasni, Said Benfarhi, André Merlin, Stéphane Molina, Béatrice George, Bahia Meroufel

Materials Sciences and Applications Vol.4 No.2, February 28, 2013

DOI: 10.4236/msa.2013.42018 4,561 Downloads 7,684 Views Citations
The use of natural cold in the processing and storage of food in the extreme conditions of Yakutia (Articles)

A. F. Abramov

Agricultural Sciences Vol.4 No.9B, November 4, 2013

DOI: 10.4236/as.2013.49B001 6,222 Downloads 7,848 Views Citations

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