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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
1,171
Downloads
3,056
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
5,205
Downloads
7,963
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
3,518
Downloads
4,448
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
1,239
Downloads
2,614
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
96
Downloads
461
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
659
Downloads
1,937
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
2,982
Downloads
5,914
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
159
Downloads
641
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
530
Downloads
1,451
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
2,083
Downloads
2,717
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
1,032
Downloads
1,608
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
1,270
Downloads
2,615
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
909
Downloads
2,042
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
1,001
Downloads
2,002
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
863
Downloads
1,681
Views
Citations
A Band Theory Perspective on Molecular Orbitals in Complex Oxides
(Articles)
Kateryna Foyevtsova
,
George A. Sawatzky
Journal of Modern Physics
Vol.10 No.8
,July 9, 2019
DOI:
10.4236/jmp.2019.108062
1,004
Downloads
2,600
Views
Citations
This article belongs to the Special Issue on
Density Functional Theory
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
5,975
Downloads
9,029
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
4,104
Downloads
6,546
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
542
Downloads
1,615
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
7,572
Downloads
14,630
Views
Citations
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