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Computational Chemistry
Submission
Computational Chemistry
ISSN Print:
2332-5968
ISSN Online:
2332-5984
www.scirp.org/journal/cc
E-mail:
cc@scirp.org
Google-based Impact Factor:
0.82
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Computational Studies on Keto-Enol Tautomerism of Mesoxaldehyde, 1,2-Bis-Phenyl Hydrazone (MBPH) in the Gas Phase Using HF and DFT Methods, to Investigate the Possibility of Using This Structure for the Synthesis of Different Heterocyclic Compounds, Confirmed by Spectral Tools
()
Sohila H. Mancy
,
Mohamed A. El Sekily
,
Nagwa M. M. Hamada
Computational Chemistry
Vol.13 No.4
, September 8, 2025
DOI:
10.4236/cc.2025.134005
42
Downloads
174
Views
Citations
This article belongs to the Special Issue on
Geometry Optimization, Quantum Chemical Analysis, Visual Study of Weak Interactions, and the Antifungal Activity Studies of Some Metal (II) Complexes of 1,4-Benzodioxane-6-Carbaldehyde Thiosemicarbazone by Molecular Docking
()
Roland B. Enongene
,
Gwendoline M. Toh-Boyo
,
Bridget N. Ndosiri
,
Emmanuel N. Nfor
,
Offiong E. Ofiong
,
Hitler Louis
Computational Chemistry
Vol.13 No.4
, August 29, 2025
DOI:
10.4236/cc.2025.134004
48
Downloads
249
Views
Citations
This article belongs to the Special Issue on
QSAR Models: Exploring Limits in Three Cases
()
El Hadji Sawaliho Bamba
Computational Chemistry
Vol.13 No.3
, June 25, 2025
DOI:
10.4236/cc.2025.133003
55
Downloads
419
Views
Citations
This article belongs to the Special Issue on
Comprehensive Analysis of
Nigella sativa
from North Central Nigeria: Phytochemical, Elemental, and Potential Medicinal Properties
()
Murtala M. Jibril
,
Mohammed Bello Mohammed
,
Cecilia Dafiel Edeh
,
Ede Samuel Otokpe
,
Ali Ishaq Shugaba
,
Ekwere O. Ekwere
Computational Chemistry
Vol.13 No.2
, April 30, 2025
DOI:
10.4236/cc.2025.132002
48
Downloads
248
Views
Citations
This article belongs to the Special Issue on
QSAR Studies on HIV-1 Protease—A Battle against HIV Using Computational Chemistry
()
Pokala Sai Kovela Sanjana
,
Radhika Vangala
,
Sree Kanth Sivan
Computational Chemistry
Vol.13 No.1
, January 27, 2025
DOI:
10.4236/cc.2025.131001
33
Downloads
225
Views
Citations
This article belongs to the Special Issue on
DNA Base Pairs Sensors: DFT, QTAIM and NCI-RDG Study
()
Nour Elyakine Amraoui
,
Dalila Hammoutène
Computational Chemistry
Vol.12 No.4
, October 31, 2024
DOI:
10.4236/cc.2024.124004
83
Downloads
542
Views
Citations
This article belongs to the Special Issue on
S
E
Ar Mechanism of the Products of 1,2-Dimethoxybenzene and a Captodative Olefin: A Theoretical Approach
()
René Santana-García
,
Judit Aviña-Verduzco
,
Rafael Herrera-Bucio
,
Pedro Navarro-Santos
Computational Chemistry
Vol.12 No.3
, October 9, 2024
DOI:
10.4236/cc.2024.123003
86
Downloads
483
Views
Citations
This article belongs to the Special Issue on
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
()
Krzysztof Wojciechowski
,
Lucjan Szuster
Computational Chemistry
Vol.12 No.2
, April 30, 2024
DOI:
10.4236/cc.2024.122002
75
Downloads
303
Views
Citations
This article belongs to the Special Issue on
Theoretical Investigation on the Stability and Reactivity of Imidazo [1,2-a] Pyridine
N
-
Acylhydrazone
Derivatives Using Density Functional Theory
()
Camara Tchambaga Etienne
,
Sangare Kassoum
,
Dosso Ouehi
,
Ablo Evrard
,
Sekou Diomande
,
Souleymane Coulibaly
,
Siomenan Coulibali
Computational Chemistry
Vol.12 No.1
, January 31, 2024
DOI:
10.4236/cc.2024.121001
138
Downloads
523
Views
Citations
This article belongs to the Special Issue on
DFT-Based Chemical Reactivity Descriptors, Pharmacokinetics and Molecular Docking Studies of Thymidine Derivatives
()
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
330
Downloads
1,307
Views
Citations
This article belongs to the Special Issue on
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