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Quantitative Structure Anti-Cancer Activity Relationship (QSAR) of a Series of Ruthenium Complex Azopyridine by the Density Functional Theory (DFT) Method
(Articles)
Kouakou Nobel N’guessan
,
Mamadou Guy-Richard Koné
,
Kafoumba Bamba
,
Ouattara Wawohinlin Patrice
,
Nahossé Ziao
Computational Molecular Bioscience
Vol.7 No.2
,June 29, 2017
DOI:
10.4236/cmb.2017.72002
1,319
Downloads
2,841
Views
Citations
Vibrational and Electronic Spectra of 2-Phenyl-2-Imidazoline: A Combined Experimental and Theoretical Study
(Articles)
Yeddu Sushma Priya
,
Kokkiripati Ramachandra Rao
,
Pallavajhula Venkata Chalapathi
,
Adamilli Veeraiah
Journal of Modern Physics
Vol.9 No.4
,March 30, 2018
DOI:
10.4236/jmp.2018.94049
918
Downloads
2,009
Views
Citations
This article belongs to the Special Issue on
Advances in Density Functional Theory
Chemical Reactivity Theory (CRT) Study of the Melanoidin M8: Local Conceptual Density Functional Theory Descriptors
(Articles)
Juan Frau
,
Norma Flores-Holguín
,
Daniel Glossman-Mitnik
Computational Molecular Bioscience
Vol.8 No.2
,June 7, 2018
DOI:
10.4236/cmb.2018.82004
944
Downloads
2,064
Views
Citations
Molecular Structure, Electronic Structure, Properties and Analyses of Five Azopyridine Ruthenium Complexes α-Cl, β-Cl, γ-Cl, δ-Cl and ε-Cl of RuCl
2
(4,6-Dimethyl-Phenylazopyridine)
2
as Potential Cancer Drugs: DFT and TD-DFT Investigations
(Articles)
Nobel Kouakou N’Guessan
,
Kafoumba Bamba
,
Ouattara Wawohinlin Patrice
,
Nahossé Ziao
Computational Chemistry
Vol.6 No.3
,July 4, 2018
DOI:
10.4236/cc.2018.63003
873
Downloads
2,234
Views
Citations
7-(2-Ethyltiophenyl) Theophylline as Copper Corrosion Inhibitor in 1M HNO
3
(Articles)
Ouédraogo Augustin
,
Akpa Sagne Jacques
,
Diki N’guessan Yao Silvère
,
Diomande Gbe Gondo Didier
,
Coulibaly Nagnonta Hippolyte
,
Trokourey Albert
Journal of Materials Science and Chemical Engineering
Vol.6 No.8
,August 31, 2018
DOI:
10.4236/msce.2018.68004
975
Downloads
1,902
Views
Citations
Conceptual Density Functional Theory Study of the Chemical Reactivity Properties and Bioactivity Scores of the Leu-Enkephalin Opioid Peptide Neurotransmitter
(Articles)
Juan Frau
,
Norma Flores-Holguín
,
Daniel Glossman-Mitnik
Computational Molecular Bioscience
Vol.9 No.1
,March 18, 2019
DOI:
10.4236/cmb.2019.91002
755
Downloads
1,871
Views
Citations
Analysis of Iron, Scandium, Samarium, and Zinc in Commercial Fertilizers and the Chemistry behind the Stability of These Metals in the Fertilizers
(Articles)
Md Sajjadur Rahman
,
Syed Mohammod Hossain
,
Mir Tamzid Rahman
,
Mahbub Kabir
Journal of Agricultural Chemistry and Environment
Vol.8 No.3
,August 16, 2019
DOI:
10.4236/jacen.2019.83013
724
Downloads
1,429
Views
Citations
DFT Study, Linear and Nonlinear Multiple Regression in the Prediction of HDAC7 Inhibitory Activities on a Series of Hydroxamic Acids
(Articles)
Doh Soro
,
Lynda Ekou
,
Bafétigué Ouattara
,
Mamadou Guy-Richard Kone
,
Tchirioua Ekou
,
Nahossé Ziao
Computational Molecular Bioscience
Vol.9 No.3
,September 2, 2019
DOI:
10.4236/cmb.2019.93006
650
Downloads
1,466
Views
Citations
Dipole Moments of the Bioactive Constituents Present in Flutab Drug by
Ab-Initio
Calculations
(Articles)
Raghad Alajlani
,
Amal Alssadi
Open Journal of Physical Chemistry
Vol.9 No.4
,November 8, 2019
DOI:
10.4236/ojpc.2019.94013
876
Downloads
2,376
Views
Citations
Computational Study of the Chemical Reactivity and Bioactivity Rates of Marine Peptides Hemiasterlin and Its A and B Derivatives Used in the Cancer Treatment through Conceptual Density Functional Theory
(Articles)
Norma Flores-Holguín
,
Juan Frau
,
Daniel Glossman-Mitnik
Computational Molecular Bioscience
Vol.9 No.4
,November 25, 2019
DOI:
10.4236/cmb.2019.94008
483
Downloads
1,280
Views
Citations
Anticancer Activities and QSAR Study of Novel Agents with a Chemical Profile of Benzimidazolyl-Retrochalcone
(Articles)
Ouattara Mahama
,
Koné Aboudramane
,
Koné Soleymane
,
Collet Sylvain
,
Diomandé Sekou
,
Sissouma Drissa
Open Journal of Medicinal Chemistry
Vol.10 No.3
,August 17, 2020
DOI:
10.4236/ojmc.2020.103006
506
Downloads
1,673
Views
Citations
DFT Study of Dimerization Sites in Imidazo[1,2-a]pyridinyl-chalcone Series
(Articles)
Bibata Konate
,
Sopi Thomas Affi
,
Nahossé Ziao
Computational Chemistry
Vol.9 No.1
,December 4, 2020
DOI:
10.4236/cc.2021.91001
408
Downloads
1,011
Views
Citations
Comparative Studies of Some Novel Cu(II) Polymeric Complexes Derived from Cyanoacetylhydrazine (CAH; L). The Role of Solvents Used on the Structure and Geometry of the Isolated Cu
2+
Complexes
(Articles)
Mohsen M. Mostafa
Open Journal of Inorganic Chemistry
Vol.11 No.4
,October 20, 2021
DOI:
10.4236/ojic.2021.114008
229
Downloads
817
Views
Citations
DFT Study of Se-Doped Nanocones as Highly Efficient Hydrogen Storage Carrier
(Articles)
Ahlam Abdulmonem Ahmed EL-Barbary
,
Mohammed Ahmed Alkhateeb
Graphene
Vol.10 No.4
,November 12, 2021
DOI:
10.4236/graphene.2021.104004
239
Downloads
1,017
Views
Citations
Corrosion Inhibition Studies of Benzoxazole Derivates for N80 Steel in 1 M HCl Solution: Synthesis, Experimental, and DTF Studies
(Articles)
Dongqiu Yang
,
Xiaojun Feng
,
Ning Yan
,
Yanqun Wang
,
Lilin Lu
,
Ping Mei
,
Wu Chen
,
Lu Lai
Open Journal of Yangtze Oil and Gas
Vol.7 No.2
,March 1, 2022
DOI:
10.4236/ojogas.2022.72007
279
Downloads
1,290
Views
Citations
Vibrational, Electronic and Structural Study of Sprayed ZnO Thin Film Based on the IR-Raman Spectra and DFT Calculations
(Articles)
Bechir Ouni
,
Tarek Larbi
,
Mosbah Amlouk
Crystal Structure Theory and Applications
Vol.11 No.2
,May 31, 2022
DOI:
10.4236/csta.2022.112002
225
Downloads
948
Views
Citations
NBO Analysis by ONIOM and DFT (B3LYP) Calculations of Intramolecular and Intermolecular Interactions of Artemisinin, Quinine and Thirteen Manzamenones with H
2
O or Alanine
(Articles)
Atse Adepo Jacques
,
Kone Soleymane
,
Diomande Sékou
,
Et Bamba El-Hadji Sawaliho
Journal of Materials Science and Chemical Engineering
Vol.10 No.10
,October 31, 2022
DOI:
10.4236/msce.2022.1010006
130
Downloads
494
Views
Citations
Detailed Quantum Mechanical QSAR Analysis of Certain Aminopyrimidoisoquinolinequinones with Anticancer Activity
(Articles)
Mukhtaar Qaaed S. Sultan
,
Mohamed Osman El-Faki
,
Inas Osman Khojali Mohammed
Computational Chemistry
Vol.11 No.1
,January 20, 2023
DOI:
10.4236/cc.2023.111002
80
Downloads
446
Views
Citations
Computational Chemistry and Molecular Modeling Techniques for the Study of Micropeptin EI-964: Insights into Its Chemical Reactivity and Potential Pharmaceutical Properties
(Articles)
Norma Flores-Holguín
,
Juan Frau
,
Daniel Glossman-Mitnik
Computational Molecular Bioscience
Vol.13 No.3
,September 13, 2023
DOI:
10.4236/cmb.2023.133003
83
Downloads
332
Views
Citations
DFT-Based Chemical Reactivity Descriptors, Pharmacokinetics and Molecular Docking Studies of Thymidine Derivatives
(Articles)
Mohammad Ahad Hossain
,
Shahin Sultana
,
Mohammad Mazherul Islam
,
Sonia Akhter
,
Faria Nur
,
Fatima Majabin
,
Kantom Islam
,
Kazi Jawad Hossain
,
Yasuhiro Ozeki
,
Sarkar M. A. Kawsar
Computational Chemistry
Vol.11 No.4
,October 31, 2023
DOI:
10.4236/cc.2023.114006
200
Downloads
518
Views
Citations
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