DFT Natural Bond Orbitals - Articles - Scientific Research Publishing

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 4,923 Downloads 6,652 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 5,096 Downloads 8,639 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 2,287 Downloads 4,668 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 2,771 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 1,259 Downloads 2,860 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 939 Downloads 3,192 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 2,078 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 2,182 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 670 Downloads 4,237 Views Citations
Spectroscopic Electrochemical Properties and DFT Calculation of 1-Aryltriazenes (Articles)

Insa Seck, Mohamed Lamine Sall, Atoumane Ndiaye, Samba Fama Ndoye, Lalla Aïcha Ba, Matar Seck

International Journal of Organic Chemistry Vol.13 No.4, December 6, 2023

DOI: 10.4236/ijoc.2023.134009 311 Downloads 1,456 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 1,037 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 297 Downloads 1,568 Views Citations
Depth Sensing Indentation of Oxidized Plasma Sprayed CoNiCrAlY Coatings (Articles)

Marco Alfano, Giovanni di Girolamo, Leonardo Pagnotta, Jurgita Zekonyte, Robert J. K. Wood

Soft Nanoscience Letters Vol.1 No.2, April 8, 2011

DOI: 10.4236/snl.2011.12009 4,533 Downloads 9,120 Views Citations
A Relativistic Density Functional Study of the U₂F₆ Molecule (Articles)

Yunguang Zhang

Journal of Modern Physics Vol.3 No.8, August 16, 2012

DOI: 10.4236/jmp.2012.38113 3,748 Downloads 6,215 Views Citations
Mechanical Activation of Chemical Process (Articles)

Czesław Kajdas

Materials Sciences and Applications Vol.6 No.1, January 13, 2015

DOI: 10.4236/msa.2015.61008 3,777 Downloads 5,849 Views Citations
Comparison of Two Methods of Chlorhexidine Application of Shear Bond Strength Degradation between Composite Resin and Dentin (Articles)

Endang Suprastiwi, Itja Risanti, Nila Kesuma Djauharie

Open Journal of Stomatology Vol.5 No.8, August 10, 2015

DOI: 10.4236/ojst.2015.58026 3,971 Downloads 5,230 Views Citations
Poverty, Climate Change and Weather-Indexed Bonds (Articles)

Joseph Atta-Mensah

Journal of Mathematical Finance Vol.6 No.2, May 13, 2016

DOI: 10.4236/jmf.2016.62024 2,701 Downloads 4,423 Views Citations
A Prediction Method of Protein Disulfide Bond Based on Hybrid Strategy (Articles)

Pengfei Sun, Yunhong Ding, Yuyan Huang, Lei Zhang

Journal of Biomedical Science and Engineering Vol.9 No.10B, September 23, 2016

DOI: 10.4236/jbise.2016.910B015 1,415 Downloads 2,693 Views Citations
Modelling the Dynamics of Government Finance on Bond Market Return in Nigeria (Articles)

Olatunji Abdul Shobande

Theoretical Economics Letters Vol.8 No.15, November 29, 2018

DOI: 10.4236/tel.2018.815210 1,141 Downloads 2,268 Views Citations
Why African Companies Are Absent on the Bond Market? An Explanation through Companies Listed on the BRVM (Articles)

Ndoume Essingone Hervé

Modern Economy Vol.10 No.1, January 18, 2019

DOI: 10.4236/me.2019.101015 967 Downloads 2,244 Views Citations

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