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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
63
Downloads
286
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
34
Downloads
190
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
2,222
Downloads
4,151
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
866
Downloads
1,822
Views
Citations
Theoretical Study on the Self, Water-assisted and Au-to-assisted Dimer Proton Transfer Reaction in the N-Hydroxy-Methylen-Formamide
(Articles)
Rezika Larabi
,
Yamina Belmiloud
,
Meziane Brahimi
Open Journal of Physical Chemistry
Vol.1 No.2
,August 25, 2011
DOI:
10.4236/ojpc.2011.12006
3,837
Downloads
8,917
Views
Citations
Electronic and Structural Properties of Li
3
AlP
2
and Li
3
AlAs
2
from First Principles
(Articles)
Mehrdad Dadsetani
,
Shirin Namjoo
Journal of Modern Physics
Vol.2 No.9
,September 16, 2011
DOI:
10.4236/jmp.2011.29110
4,453
Downloads
8,928
Views
Citations
Raman Optical Activity and Raman Spectra of Amphetamine Species—Quantum Chemical Model Calculations and Experiments
(Articles)
Rolf Willestofte Berg
,
Irene Shim
,
Peter Cyril White
,
Salim Abdali
American Journal of Analytical Chemistry
Vol.3 No.6
,June 21, 2012
DOI:
10.4236/ajac.2012.36054
6,615
Downloads
10,936
Views
Citations
Interaction of Atoms with Grain Surfaces in Steel: Periodic Dependence of Binding Energy on Atomic Number and Influence on Wear Resistance
(Articles)
Yuri F. Migal
,
Vladimir I. Kolesnikov
,
Vladimir N. Doronkin
,
Evgeni S. Novikov
Advances in Materials Physics and Chemistry
Vol.2 No.4
,December 28, 2012
DOI:
10.4236/ampc.2012.24030
5,749
Downloads
8,056
Views
Citations
Functional
N
-Representability in 2-Matrix, 1-Matrix, and Density Functional Theories
(Articles)
Eduardo V. Ludeña
,
F. Javier Torres
,
Cesar Costa
Journal of Modern Physics
Vol.4 No.3A
,March 29, 2013
DOI:
10.4236/jmp.2013.43A055
5,737
Downloads
9,910
Views
Citations
This article belongs to the Special Issue on
Density Functional Theory
Nickel Decorated Single-Wall Carbon Nanotube as CO Sensor
(Articles)
Ngangbam Bedamani Singh
,
Barnali Bhattacharya
,
Utpal Sarkar
Soft Nanoscience Letters
Vol.3 No.4A
,December 4, 2013
DOI:
10.4236/snl.2013.34A003
3,466
Downloads
5,494
Views
Citations
This article belongs to the Special Issue on
Indo-US International Workshop on Nanosensor Science & Technology
Structure of Flavones and Flavonols. Part II: Role of Position on the O-H Bond Dissociation Enthalpy
(Articles)
Maria Hr. Vakarelska-Popovska
,
Zhivko As. Velkov
Computational Chemistry
Vol.2 No.1
,January 10, 2014
DOI:
10.4236/cc.2014.21001
3,900
Downloads
12,519
Views
Citations
DFT Calculations for Corrosion Inhibition of Ferrous Alloys by Pyrazolopyrimidine Derivatives
(Articles)
Nuha Ahmed Wazzan
,
Fatma Mohamed Mahgoub
Open Journal of Physical Chemistry
Vol.4 No.1
,January 29, 2014
DOI:
10.4236/ojpc.2014.41002
6,085
Downloads
10,679
Views
Citations
DFT Study of Poly Furfuryl Alcohol-Rhodamine B Blend
(Articles)
Aqeel M. Ali
,
Ali H. Al-Mowali
Advances in Chemical Engineering and Science
Vol.4 No.2
,April 14, 2014
DOI:
10.4236/aces.2014.42019
5,234
Downloads
6,869
Views
Citations
A Comparative Study on the Structural and Vibrational Properties of Two Potential Antimicrobial and Anticancer Cyanopyridine Derivatives
(Articles)
María J. Márquez
,
María B. Márquez
,
Pablo G. Cataldo
,
Silvia A. Brandán
Open Journal of Synthesis Theory and Applications
Vol.4 No.1
,January 8, 2015
DOI:
10.4236/ojsta.2015.41001
4,255
Downloads
5,474
Views
Citations
Spectroscopic Evaluation of the Molecular Structures of di-μ-Chlorobis(1,5-Cyclooctadiene) Iridium (I) and Rhodium (I) Complexes
(Articles)
Saheed A. Popoola
,
Abdulaziz A. Al-Saadi
Journal of Applied Mathematics and Physics
Vol.3 No.2
,January 30, 2015
DOI:
10.4236/jamp.2015.32021
3,769
Downloads
4,603
Views
Citations
Molecular Structure, Vibrational Analysis and First Order Hyperpolarizability of 4-Methyl-3-Nitrobenzoic Acid Using Density Functional Theory
(Articles)
Jyothi Prashanth
,
Gaddam Ramesh
,
Jarupula Laxman Naik
,
Jai Kishan Ojha
,
Byru Venkatram Reddy
,
Gandham Ramana Rao
Optics and Photonics Journal
Vol.5 No.3
,March 25, 2015
DOI:
10.4236/opj.2015.53008
5,214
Downloads
7,093
Views
Citations
This article belongs to the Special Issue on
Laser Spectroscopy and Sensing
Synthesis, Crystal Structure and Infrared Characterization of Bis(4-dimethylamino-pyridinium) Tetrachlorocuprate
(Articles)
Mahjouba Ben Nasr
,
Frédéric Lefebvre
,
Chérif Ben Nasr
American Journal of Analytical Chemistry
Vol.6 No.5
,April 13, 2015
DOI:
10.4236/ajac.2015.65044
4,708
Downloads
6,190
Views
Citations
The Surface Reactivity of Pure and Monohydrogenated Nanocones Formed from Graphene Sheets
(Articles)
Ahlam A. El-Barbary
,
Mohamed A. Kamel
,
Khaled M. Eid
,
Hayam O. Taha
,
Rasha A. Mohamed
,
Mohammed A. Al-Khateeb
Graphene
Vol.4 No.4
,September 9, 2015
DOI:
10.4236/graphene.2015.44008
3,640
Downloads
4,526
Views
Citations
Mono-Vacancy and B-Doped Defects in Carbon Heterojunction Nanodevices
(Articles)
Ahlam A. El-Barbary
,
Mohamed A. Kamel
,
Khaled M. Eid
,
Hayam O. Taha
,
Mohamed M. Hassan
Graphene
Vol.4 No.4
,September 9, 2015
DOI:
10.4236/graphene.2015.44009
3,505
Downloads
4,305
Views
Citations
High Capacity Hydrogen Storage in Ni Decorated Carbon Nanocone: A First-Principles Study
(Articles)
S. Abdel Aal
,
A. S. Shalabi
,
K. A. Soliman
Journal of Quantum Information Science
Vol.5 No.4
,December 30, 2015
DOI:
10.4236/jqis.2015.54016
4,617
Downloads
5,924
Views
Citations
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