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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
1,906
Downloads
3,810
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
715
Downloads
2,209
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
1,003
Downloads
2,115
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
694
Downloads
2,192
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
553
Downloads
1,359
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
329
Downloads
1,338
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
336
Downloads
2,240
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
61
Downloads
276
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
55
Downloads
281
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
29
Downloads
171
Views
Citations
On Von Neumann’s Inequality for Matrices of Complex Polynomials
(Articles)
Joachim Moussounda Mouanda
American Journal of Computational Mathematics
Vol.11 No.4
,December 10, 2021
DOI:
10.4236/ajcm.2021.114019
165
Downloads
836
Views
Citations
Physical Significance of Measure
(Articles)
Jody A. Geiger
Journal of High Energy Physics, Gravitation and Cosmology
Vol.6 No.1
,January 15, 2020
DOI:
10.4236/jhepgc.2020.61008
706
Downloads
2,809
Views
Citations
Multiple Image Watermarking with Discrete Cosine Transform
(Articles)
Mahbuba Begum
,
Mohammad Shorif Uddin
Journal of Computer and Communications
Vol.9 No.3
,March 29, 2021
DOI:
10.4236/jcc.2021.93006
542
Downloads
2,173
Views
Citations
Study on the Scientific and Technological Transformation Mechanism in Universities
(Articles)
Duanyang Ren
,
Wei Song
,
Yuan Ni
Open Journal of Social Sciences
Vol.5 No.6
,June 28, 2017
DOI:
10.4236/jss.2017.56023
1,528
Downloads
3,455
Views
Citations
Understanding the Relativistic Generalization of Density Functional Theory (DFT) and Completing It in Practice
(Articles)
Diola Bagayoko
Journal of Modern Physics
Vol.7 No.9
,May 26, 2016
DOI:
10.4236/jmp.2016.79083
2,217
Downloads
4,249
Views
Citations
This article belongs to the Special Issue on
Density Functional Theory Research
Theoretical Design of Complex Molecule via Combination of Natural Lawsone and Synthetic Indoline D131 Dyes for Dye Sensitized Solar Cells Application
(Articles)
Nyanda Madili
,
Alexander Pogrebnoi
,
Tatiana Pogrebnaya
Computational Chemistry
Vol.6 No.4
,October 31, 2018
DOI:
10.4236/cc.2018.64007
864
Downloads
1,972
Views
Citations
Limited Re-Sequencing for Mixed-Models with Multiple Objectives, Part II: A Permutation Approach
(Articles)
Patrick R. McMullen
American Journal of Operations Research
Vol.2 No.1
,March 14, 2012
DOI:
10.4236/ajor.2012.21002
5,655
Downloads
8,499
Views
Citations
Comparison of Wavelet Types and Thresholding Methods on Wavelet Based Denoising of Heart Sounds
(Articles)
Burhan Ergen
Journal of Signal and Information Processing
Vol.4 No.3B
,October 17, 2013
DOI:
10.4236/jsip.2013.43B029
4,017
Downloads
6,270
Views
Citations
Algorithms for Computing Some Invariants for Discrete Knots
(Articles)
Gabriela Hinojosa
,
David Torres
,
Rogelio Valdez
Applied Mathematics
Vol.4 No.11
,November 5, 2013
DOI:
10.4236/am.2013.411206
3,247
Downloads
4,982
Views
Citations
Any Hamiltonian System Is Locally Equivalent to a Free Particle
(Articles)
Elizabeth Galindo-Linares
,
Esperanza Navarro-Morale
,
Gilberto Silva-Ortigoza
,
Román Suárez-Xique
,
Magdalena Marciano-Melchor
,
Ramón Silva-Ortigoza
,
Edwin Román-Hernández
World Journal of Mechanics
Vol.2 No.5
,October 31, 2012
DOI:
10.4236/wjm.2012.25030
4,263
Downloads
6,866
Views
Citations
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