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 777 Downloads 2,049 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 3,448 Downloads 4,250 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 5,938 Downloads 10,476 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 4,121 Downloads 5,325 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 3,683 Downloads 4,451 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 4,526 Downloads 6,021 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 1,680 Downloads 2,688 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 1,470 Downloads 2,402 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 6,304 Downloads 16,315 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 4,637 Downloads 8,706 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 1,500 Downloads 2,356 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 343 Downloads 842 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 94 Downloads 408 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 3,847 Downloads 9,522 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 972 Downloads 2,228 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 952 Downloads 1,413 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 1,142 Downloads 2,253 Views Citations
Quantum Chemical Studies of Some Hydrazone Derivatives (Articles)

Mahougbe T. A. Kpota Houngue, Maurice N’bouke, Bardieu Atchade, Rodrigue Chabi Doco, Urbain A. Kuevi, Gaston A. Kpotin, Salomé D. S. Kpoviessi, Yacole G. S. Atohoun, Michael Badawi, Jean-Baptiste Mensah

Computational Chemistry Vol.6 No.1，February 28, 2018

DOI: 10.4236/cc.2018.61001 833 Downloads 1,744 Views Citations
Theoretical Study of Dibenzothiophene Based Electron Transport Materials (Articles)

Asanga B. Padmaperuma

Advances in Materials Physics and Chemistry Vol.2 No.4，December 31, 2012

DOI: 10.4236/ampc.2012.24033 5,800 Downloads 8,683 Views Citations
DFT and TD-DFT Study of Bis[2-(5-Amino-[1,3,4]-Oxadiazol-2-yl) Phenol](Diaqua)M(II) Complexes [M = Cu, Ni and Zn]: Electronic Structures, Properties and Analyses (Articles)

Nyiang Kennet Nkungli, Julius Numbonui Ghogomu, Ludovid Ngouo Nogheu, Shridhar Ramachandra Gadre

Computational Chemistry Vol.3 No.3，October 28, 2015

DOI: 10.4236/cc.2015.33005 3,904 Downloads 5,979 Views Citations

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