DFT Natural Bond Orbitals - Articles - Scientific Research Publishing

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 1,281 Downloads 3,305 Views Citations
The Genesis of the Quantum Theory of the Chemical Bond (Articles)

Salvatore Esposito, Adele Naddeo

Advances in Historical Studies Vol.3 No.5，December 23, 2014

DOI: 10.4236/ahs.2014.35020 5,495 Downloads 8,185 Views Citations
Quantum-Chemical Description of Influence of the R-Groups on Formation of Peptide Bond (Articles)

Jumber Kereselidze, Marine Kvaraia, George Mikuchadze

Computational Molecular Bioscience Vol.4 No.2，September 17, 2014

DOI: 10.4236/cmb.2014.42004 3,581 Downloads 4,621 Views Citations
Predictions of Electronic, Transport, and Structural Properties of Magnesium Sulfide (MgS) in the Rocksalt Structure (Articles)

Uttam Bhandari, Cheick Oumar Bamba, Yuriy Malozovsky, La Shounda Franklin, Diola Bagayoko

Journal of Modern Physics Vol.9 No.9，August 8, 2018

DOI: 10.4236/jmp.2018.99111 1,326 Downloads 2,777 Views Citations
The Superconductivity in Fe-Based Family of Superconductors and Its Electronic Structure Analysis in Presence of Dopants Rh and Pd (Articles)

Ronald Columbié-Leyva, Alberto López-Vivas, Ulises Miranda, Ilya G. Kaplan

Journal of Quantum Information Science Vol.12 No.4，December 29, 2022

DOI: 10.4236/jqis.2022.124010 174 Downloads 735 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 788 Downloads 2,361 Views Citations
NBO Population Analysis and Electronic Calculation of Four Azopyridine Ruthenium Complexes by DFT Method (Articles)

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

Computational Chemistry Vol.5 No.1，January 19, 2017

DOI: 10.4236/cc.2017.51005 3,198 Downloads 6,274 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 233 Downloads 921 Views Citations
Character of Frontier Orbitals of Antiviral Drugs: Candidate Drugs against Covid-19 (Articles)

Yoshihiro Mizukami

Open Journal of Physical Chemistry Vol.10 No.3，August 3, 2020

DOI: 10.4236/ojpc.2020.103009 648 Downloads 1,660 Views Citations
Prediction of the Photofading of Selected Derivatives of 5-(4-X-Phenylazo)-3-Cyano-1-(H or Ethyl)-6-Hydroxy-4-Methyl-2-Pyridone: Theoretical Studies, Comparison of AM1 and PM3 Methods (Articles)

Krzysztof Wojciechowski, Lucjan Szuster

Computational Chemistry Vol.12 No.2，April 30, 2024

DOI: 10.4236/cc.2024.122002 57 Downloads 212 Views Citations
Generalized Orbitals under the Influence of 2D Central and Noncentral Forces (Articles)

Haiduke Sarafian

World Journal of Mechanics Vol.4 No.10，October 14, 2014

DOI: 10.4236/wjm.2014.410030 2,157 Downloads 2,823 Views Citations
Designing Sensors Using Nano-Junctions (Articles)

Vijay K. Lamba, O. P. Garg

Journal of Applied Mathematics and Physics Vol.4 No.12，December 29, 2016

DOI: 10.4236/jamp.2016.412217 1,108 Downloads 1,749 Views Citations
Structural and Spectral (IR, NMR and UV/Visible) Properties of Newly Designed Boronic Acid Derivatives Containing DO3A Sensitive to Uranyl Ion: A DFT and TD-DFT Study (Articles)

Kübra Sarikavak, Fatma Sevin

Computational Chemistry Vol.5 No.4，October 16, 2017

DOI: 10.4236/cc.2017.54012 1,378 Downloads 2,778 Views Citations
Quantum Chemical Studies of Some Hydrazone Derivatives (Articles)

Mahougbe T. A. Kpota Houngue, Maurice N’bouke, Bardieu Atchade, Rodrigue Chabi Doco, Urbain A. Kuevi, Gaston A. Kpotin, Salomé D. S. Kpoviessi, Yacole G. S. Atohoun, Michael Badawi, Jean-Baptiste Mensah

Computational Chemistry Vol.6 No.1，February 28, 2018

DOI: 10.4236/cc.2018.61001 995 Downloads 2,267 Views Citations
Dynamic Arbitrageurs’ Long-Run Impacts on Convertible Bond Issuers’ Stock Prices (Articles)

Serhat Yildiz

Theoretical Economics Letters Vol.8 No.9，June 12, 2018

DOI: 10.4236/tel.2018.89099 1,057 Downloads 2,027 Views Citations
This article belongs to the Special Issue on Financial Modeling
The Contrastive Analysis of China’s Bond Financing and Stock Financing—Based on PVAR Model (Articles)

Shichang Shen, Ying Wu

Journal of Mathematical Finance Vol.8 No.3，July 26, 2018

DOI: 10.4236/jmf.2018.83033 942 Downloads 1,815 Views Citations
Theoretical Study of Dibenzothiophene Based Electron Transport Materials (Articles)

Asanga B. Padmaperuma

Advances in Materials Physics and Chemistry Vol.2 No.4，December 31, 2012

DOI: 10.4236/ampc.2012.24033 6,141 Downloads 9,040 Views Citations
DFT and TD-DFT Study of Bis[2-(5-Amino-[1,3,4]-Oxadiazol-2-yl) Phenol](Diaqua)M(II) Complexes [M = Cu, Ni and Zn]: Electronic Structures, Properties and Analyses (Articles)

Nyiang Kennet Nkungli, Julius Numbonui Ghogomu, Ludovid Ngouo Nogheu, Shridhar Ramachandra Gadre

Computational Chemistry Vol.3 No.3，October 28, 2015

DOI: 10.4236/cc.2015.33005 4,257 Downloads 6,572 Views Citations
Molecular Docking and Conceptual DFT-Based Study of Some Potential SARS-CoV-2 Inhibitors (Articles)

Norma Flores-Holguín, Daniel Glossman-Mitnik

Computational Molecular Bioscience Vol.10 No.4，December 31, 2020

DOI: 10.4236/cmb.2020.104008 660 Downloads 1,867 Views Citations
Structural and Electronic Properties of Impurities on Boron Nitride Nanotube (Articles)

Gabrielle P. Soares, Silvete Guerini

Journal of Modern Physics Vol.2 No.8，August 12, 2011

DOI: 10.4236/jmp.2011.28102 7,711 Downloads 14,333 Views Citations

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