DFT Calculations - Articles - Scientific Research Publishing

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 921 Downloads 2,606 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 3,550 Downloads 4,529 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 109 Downloads 505 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 6,164 Downloads 10,927 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 4,290 Downloads 5,632 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 3,819 Downloads 4,795 Views Citations
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 4,780 Downloads 6,423 Views Citations
Photochemical Reactions of Microcystin-LR Following Irradiation with UV Light (Articles)

Yoshihiro Mizukami

Open Journal of Physical Chemistry Vol.6 No.4，October 25, 2016

DOI: 10.4236/ojpc.2016.64008 1,813 Downloads 3,056 Views Citations
Site Selectivity of One Hydroxyl Group Bonded on the Surface of Finite (5, 0) Zigzag Carbon Nanotube (Articles)

Afshin Abbasi, Hossein Mostaanzadeh, Reza Safari, Ebrahim Honarmand

Computational Chemistry Vol.5 No.1，December 6, 2016

DOI: 10.4236/cc.2017.51001 1,583 Downloads 2,719 Views Citations
First-Principles Investigation of Charge Transfer Mechanism of B-Doped 3C-SiC Semiconductor Material (Articles)

Abdullahi Alkali Dauda, Muhammad Yusuf Onimisi, Adeyemi Joshua Owolabi, Hameed Adeneyi Lawal, Hassan Muhammad Gambo, Bashir Mohammed Aliyu, Surajo Bala, Muhammad Lamido Madugu, Muhammad Abdurrahman Nainna, Johnson Akinade Bamikole

World Journal of Condensed Matter Physics Vol.14 No.2，May 28, 2024

DOI: 10.4236/wjcmp.2024.142004 76 Downloads 270 Views Citations
A DFT/ECP-Small Basis Set Modelling of Cisplatin: Molecular Structure and Vibrational Spectrum (Articles)

Nicolay I. Dodoff

Computational Molecular Bioscience Vol.2 No.2，June 29, 2012

DOI: 10.4236/cmb.2012.22004 6,582 Downloads 16,559 Views Citations
Synthesis, Structural Study and Spectroscopic Characterization of a Quinolin-8-Yloxy Derivative with Potential Biological Properties (Articles)

Elida Romano, María V. Castillo, Jorgelina L. Pergomet, Juan Zinczuk, Silvia A. Brandán

Open Journal of Synthesis Theory and Applications Vol.2 No.1，January 28, 2013

DOI: 10.4236/ojsta.2013.21002 4,861 Downloads 8,917 Views Citations
Ab-Initio Computations of Electronic, Transport, and Structural Properties of zinc-blende Beryllium Selenide (zb-BeSe) (Articles)

Richard Inakpenu, Cheick Bamba, Ifeanyi H. Nwigboji, Lashounda Franklin, Yuriy Malozovsky, Guang-Lin Zhao, Diola Bagayoko

Journal of Modern Physics Vol.8 No.4，March 20, 2017

DOI: 10.4236/jmp.2017.84037 1,612 Downloads 2,644 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Key Role of Some Specific Occupied Molecular Orbitals of Short Chain n-Alkanes in Their Surface Tension and Reaction Rate Constants with Hydroxyl Radicals: DFT Study (Articles)

Mikhail Yu Gorbachev, Natalia N. Gorinchoy, Ion Arsene

International Journal of Organic Chemistry Vol.11 No.1，January 29, 2021

DOI: 10.4236/ijoc.2021.111001 496 Downloads 1,170 Views Citations
Molecular Orbital Nature of Solubility of Shot Chain n-Alkanes in Water and Their Reaction Rate Constants with Nitronium Cations: A DFT Study (Articles)

Mikhail Yu. Gorbachev, Natalia N. Gorinchoy

International Journal of Organic Chemistry Vol.12 No.2，June 9, 2022

DOI: 10.4236/ijoc.2022.122008 203 Downloads 772 Views Citations
Electronic Aspects of the Synergistic Antioxidant Interaction of Various Pairs “Phenolic Food Acid and Glutathione” in Their Reactions with the Stable Radical Cation ABTS^+· (Articles)

Mikhail Yu. Gorbachev, Natalia N. Gorinchoy, Iolanta I. Balan

International Journal of Organic Chemistry Vol.13 No.3，September 26, 2023

DOI: 10.4236/ijoc.2023.133008 167 Downloads 600 Views Citations
Modeling Metal Binding Sites in Proteins by Quantum Chemical Calculations (Short Report)

Todor Dudev

Computational Chemistry Vol.2 No.2，March 26, 2014

DOI: 10.4236/cc.2014.22003 3,971 Downloads 9,884 Views Citations
The Monte Carlo Simulation and Non-Parametric Tests Application on Chemical Data (Articles)

H. Alshammari, A. Algammidi, Ahmed Algammidi

Natural Science Vol.9 No.12，December 29, 2017

DOI: 10.4236/ns.2017.912039 1,057 Downloads 2,611 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 1,068 Downloads 1,671 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 1,339 Downloads 2,676 Views Citations

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