Pyrazolopyrimidine Derivative; Corrosion Inhibitors; Adsorption; DFT Calculations; Fukui Function - Articles

Computational Study of the Molecular Complexes between 5-HTP with ATP and DHEA. Potential New Drug Resulting from This Complexation (Articles)

Dan A. Lerner, Constantin Balaceanu-Stolnici, Josette Weinberg, Luminita Patron

Computational Chemistry Vol.3 No.1, January 16, 2015

DOI: 10.4236/cc.2015.31003 3,613 Downloads 4,972 Views Citations
Adsorption of CO, CO₂, NO and NO₂ on Carbon Boron Nitride Hetero Junction: DFT Study (Articles)

A. A. El-Barbary, Kh. M. Eid, M. A. Kamel, H. O. Taha, G. H. Ismail

Journal of Surface Engineered Materials and Advanced Technology Vol.5 No.4, July 16, 2015

DOI: 10.4236/jsemat.2015.54019 4,925 Downloads 6,659 Views Citations
Ab Initio Calculations on Structural, Electronic and Optical Properties of ZnO in Wurtzite Phase (Articles)

Rita John, S. Padmavathi

Crystal Structure Theory and Applications Vol.5 No.2, May 13, 2016

DOI: 10.4236/csta.2016.52003 5,105 Downloads 8,662 Views Citations
Structural, Spectral (IR and UV/Visible) and Thermodynamic Properties of Some 3d Transition Metal(II) Chloride Complexes of Glyoxime and Its Derivatives: A DFT and TD-DFT Study (Articles)

Ludovid Ngouo Nogheu, Julius Numbonui Ghogomu, Desire Bikele Mama, Nyiang Kennet Nkungli, Elie Younang, Shridhar Ramachandra Gadre

Computational Chemistry Vol.4 No.4, October 25, 2016

DOI: 10.4236/cc.2016.44011 2,291 Downloads 4,686 Views Citations
Extended Koopmans’ Approximation for CASDFT Exchange-Correlation Functional (Articles)

Sergey Gusarov, Yurii Dmitriev

Journal of Applied Mathematics and Physics Vol.6 No.6, June 21, 2018

DOI: 10.4236/jamp.2018.66104 944 Downloads 2,779 Views Citations
Theoretical Study of N-Methyl-3-Phenyl-3-(4-(Trifluoromethyl) Phenoxy) Propan as a Drug and Its Five Derivatives (Articles)

Qabas M. Abdul Hussein AL-Makhzumi, Hussein I. Abdullah, Ramzie R. AL-Ani

Journal of Biosciences and Medicines Vol.6 No.8, August 29, 2018

DOI: 10.4236/jbm.2018.68007 1,260 Downloads 2,865 Views Citations
Structures, Lipophilicity, Dipole Moments, Acidity and Spectroscopic Properties of Non-Steroidal Anti-Inflammatory Drugs Diclofenac, Bromfenac and Amfenac: A Theoretical Study (Articles)

Assoma Amon Benjamine, Bede Affoué Lucie, Yapo Kicho Denis, Bamba El Hadji Sawaliho

Computational Chemistry Vol.7 No.4, September 30, 2019

DOI: 10.4236/cc.2019.74007 947 Downloads 3,215 Views Citations
DFT-Based Prediction of Bioconcentration Factors of Polychlorinated Biphenyls in Fish Species Using Molecular Descriptors (Articles)

Anil Kumar Soni, Pratibha Singh, Vishnu Kumar Sahu

Advances in Biological Chemistry Vol.10 No.1, February 6, 2020

DOI: 10.4236/abc.2020.101001 769 Downloads 2,084 Views Citations
Crystal Packing Studies, Thermal Properties and Hirshfeld Surface Analysis in the Zn(II) Complex of 3-Aminopyridine with Thiocyanate as Co-Ligand (Articles)

Divine Mbom Yufanyi, Hubert Jean Nono, Amah Colette Benedicta Yuoh, Che Dieudonne Tabong, Wirsiy Judith, Agwara Moise Ondoh

Open Journal of Inorganic Chemistry Vol.11 No.3, July 8, 2021

DOI: 10.4236/ojic.2021.113005 561 Downloads 2,186 Views Citations
Catechin and Epicatechin. What’s the More Reactive? (Articles)

Essoh Akpa Eugène, N’guessan Boka Robert, Adenidji Ganiyou, Yapo Kicho Denis, Adjou Ané, Bamba El Hadji Sawaliho

Computational Chemistry Vol.10 No.2, March 11, 2022

DOI: 10.4236/cc.2022.102003 672 Downloads 4,248 Views Citations
A Computational Study of Microhydrated N-Acetyl-Phenylalaninylamide (NAPA): Kinetics and Thermodynamics (Articles)

Mohammad Alauddin, Mohammad Masud Parvez, Mohammad Abdul Matin

Computational Molecular Bioscience Vol.13 No.4, December 13, 2023

DOI: 10.4236/cmb.2023.134005 260 Downloads 1,039 Views Citations
Theoretical Study of Benzothiazole and Its Derivatives: Molecular Structure, Spectroscopic Properties, NBO, MEP and TD-DFT Analyses (Articles)

Konaté Abdoulaye, Bédé Affoué Lucie, Ouattara Lamoussa, Koné Soleymane, Bamba Kafoumba

Journal of Materials Science and Chemical Engineering Vol.12 No.3, March 29, 2024

DOI: 10.4236/msce.2024.123004 300 Downloads 1,593 Views Citations
The Confinement of Electromagnetic Radiation of Nanoemitters in a Multilayered Microsphere with Left-Handed Layers (Articles)

Gennadiy Burlak, Alfredo Díaz-de-Anda

Journal of Electromagnetic Analysis and Applications Vol.2 No.12, December 29, 2010

DOI: 10.4236/jemaa.2010.212086 4,886 Downloads 8,603 Views Citations
Density functional theory studies on the structure, vibrational spectra of three new tetrahalogenoferrate (III) complexes (Articles)

Shahriare Ghammamy, Kheyrollah Mehrani, Somayyeh Rostamzadehmansor, Hajar Sahebalzamani

Natural Science Vol.3 No.8, August 3, 2011

DOI: 10.4236/ns.2011.38091 5,688 Downloads 11,423 Views Citations
Structure and Bonding of Nanolayered Ternary Phosphides (Articles)

Abdelkader Yakoubi, Hanane Mebtouche, Mohamed Ameri, Bachir Bouhafs

Materials Sciences and Applications Vol.2 No.10, October 17, 2011

DOI: 10.4236/msa.2011.210187 5,638 Downloads 9,591 Views Citations
Analysis of Ringing and Noise in FE and FDTD Calculated Acoustic Pulse Profiles (Articles)

Arthur Every, Laurent Aebi, Jurg Dual

Applied Mathematics Vol.3 No.10A, November 1, 2012

DOI: 10.4236/am.2012.330191 4,677 Downloads 7,363 Views Citations
This article belongs to the Special Issue on Optimization
Recalculate Structural, Elastic, Electronic, and Thermal Properties in LaAlO₃ Rhombohedral Perovskite (Articles)

Abdelkader Boudali, Fatiha Saadaoui, Mostefa Zemouli, Mohamed Driss Khodja, Kadda Amara

Advances in Materials Physics and Chemistry Vol.3 No.2, June 5, 2013

DOI: 10.4236/ampc.2013.32020 5,332 Downloads 9,281 Views Citations
Radioecology: Why Bother? (Articles)

Emily Amanda Caffrey, Mary Elizabeth Leonard, Jonathan Bamberger Napier, Delvan Reed Neville, Kathryn Ann Higley

Journal of Environmental Protection Vol.5 No.3, February 28, 2014

DOI: 10.4236/jep.2014.53022 4,587 Downloads 7,540 Views Citations
This article belongs to the Special Issue on Radioactive Contamination
On the Accuracy of the Complete Basis Set Extrapolation for Anionic Systems: A Case Study of the Electron Affinity of Methane (Articles)

Alejandro Ramírez-Solís

Computational Chemistry Vol.2 No.2, April 29, 2014

DOI: 10.4236/cc.2014.22005 6,866 Downloads 11,753 Views Citations
Chemical Degradation of Indigo Potassium Tetrasulfonate Dye by Advanced Oxidation Processes (Articles)

Veronica Camargo, Elba Ortiz, Hugo Solis, Carlos M. Cortes-Romero, Sandra Loera-Serna, Carlos J. Perez

Journal of Environmental Protection Vol.5 No.13, October 30, 2014

DOI: 10.4236/jep.2014.513128 5,458 Downloads 7,283 Views Citations

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