DFT Calculation - Articles - Scientific Research Publishing

First Principles Studies on the Electronic Structure and Band Structure of Paraelectric SrTiO₃ by Different Approximations (Articles)

H. Salehi

Journal of Modern Physics Vol.2 No.9, September 16, 2011

DOI: 10.4236/jmp.2011.29111 9,123 Downloads 17,410 Views Citations
Efficient Theoretical Screening of Solid Sorbents for CO₂ Capture Applications (Articles)

Yuhua Duan, David Luebke, Henry Henry Pennline

International Journal of Clean Coal and Energy Vol.1 No.1, February 28, 2012

DOI: 10.4236/ijcce.2012.11001 8,653 Downloads 20,582 Views Citations
Quantification of Inositol Hexa-Kis Phosphate in Environmental Samples (Articles)

Lynne P. Heighton, Merle Zimmerman, Clifford P. Rice, Eton E. Codling, John A. Tossell, Walter F. Schmidt

Open Journal of Soil Science Vol.2 No.1, March 28, 2012

DOI: 10.4236/ojss.2012.21009 5,134 Downloads 8,775 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 6,957 Downloads 17,692 Views Citations
Ab Initio and Density Functional Theory (DFT) Study on Clonazepam (Articles)

Bachu Sylaja, Shanmugam Srinivasan

Open Journal of Biophysics Vol.2 No.3, July 27, 2012

DOI: 10.4236/ojbiphy.2012.23011 6,017 Downloads 12,530 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 5,119 Downloads 9,553 Views Citations
DFT Calculations on the Effect of Solvation on the Tautomeric Reactions for Wobble Gua-Thy and Canonical Gua-Cyt Base-Pairs (Articles)

Kazuya Nomura, Ryota Hoshino, Eisuke Shimizu, Yasuhiro Hoshiba, Victor I. Danilov, Noriyuki Kurita

Journal of Modern Physics Vol.4 No.3A, March 29, 2013

DOI: 10.4236/jmp.2013.43A059 4,894 Downloads 8,158 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Quantum Chemical Studies on the Corrosion Inhibition of Mild Steel by Piperidin-4-One Derivatives in 1 M H₃PO₄ (Articles)

Kalaiselvi Kathirvel, Brindha Thirumalairaj, Mallika Jaganathan

Open Journal of Metal Vol.4 No.4, October 30, 2014

DOI: 10.4236/ojmetal.2014.44009 4,511 Downloads 7,161 Views Citations
SARs Investigation of α-, β-, γ-, δ-, ε-RuCl₂(Azpy)₂ Complexes as Antitumor Drugs (Articles)

Kafoumba Bamba, Ouattara Wawohinlin Patrice, N’Guessan Kouakou Nobel, Nahossé Ziao

Computational Chemistry Vol.4 No.1, January 6, 2016

DOI: 10.4236/cc.2016.41001 3,330 Downloads 4,666 Views Citations
Density Functional Theory Studies of Structural Properties and Natural Bond Orbital for a New Silver Halo Compound (Articles)

Shahriar Ghamami, Amir Lashgari

Open Access Library Journal Vol.1 No.3, June 3, 2014

DOI: 10.4236/oalib.1100422 1,247 Downloads 2,139 Views Citations
Landau Theory of Fermi Liquid in a Relativistic Nonlinear (σ, ω) Model at Finite Temperature (Articles)

Schun T. Uechi, Hiroshi Uechi

Open Access Library Journal Vol.3 No.7, July 28, 2016

DOI: 10.4236/oalib.1102757 1,007 Downloads 2,568 Views Citations
The Effects of Oxidation States, Spin States and Solvents on Molecular Structure, Stability and Spectroscopic Properties of Fe-Catechol Complexes: A Theoretical Study (Articles)

Mohammad A. Matin, Mazharul M. Islam, Thomas Bredow, Mohammed Abdul Aziz

Advances in Chemical Engineering and Science Vol.7 No.2, March 7, 2017

DOI: 10.4236/aces.2017.72011 2,775 Downloads 7,151 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 1,815 Downloads 3,265 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Comparative Study of the Chemical Reactivity of Helical Peptide Models for Protein Glycation (Articles)

Juan Frau, Daniel Glossman-Mitnik

Computational Chemistry Vol.5 No.2, April 28, 2017

DOI: 10.4236/cc.2017.52006 1,470 Downloads 2,781 Views Citations
A Complete DFT, TD-DFT and Non-Linear Optical Property Study on 6-Amino-2-Methylpyridine-3-Carbonitrile (Articles)

Durai Sakthi, Madhu Prakasam, Annamalai Prakasam, Santhanam Sivakumar, Ponnusamy Munusamy Anbarasan

Computational Chemistry Vol.5 No.3, July 27, 2017

DOI: 10.4236/cc.2017.53011 1,406 Downloads 3,881 Views Citations
Elucidating the Chemisorption Phenomena in SERS Studies via Computational Modeling (Articles)

Yvonne E. Ejorh, William H. Ilsley, Beng Guat Ooi

Optics and Photonics Journal Vol.8 No.6, June 27, 2018

DOI: 10.4236/opj.2018.86019 1,510 Downloads 4,475 Views Citations
Chemical Reactivity Properties, Drug-Likeness Features and Bioactivity Scores of the Cholecystokinin Peptide Hormone (Articles)

Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik

Computational Molecular Bioscience Vol.9 No.2, June 28, 2019

DOI: 10.4236/cmb.2019.92004 843 Downloads 2,181 Views Citations
Spectroscopic Characterization, Molecular Modeling and DFT/TD-DFT/PCM Calculations of Novel Hydrogen-Bonded Charge Transfer Complex between Chloranilic Acid and 2-Amino-4,6-Dimethylpyridine (Articles)

Khairia M. Al-Ahmary, Fatimah A. Alshehri, Faten M. Atlam, Mohamed K. Awad

Open Journal of Physical Chemistry Vol.10 No.1, February 13, 2020

DOI: 10.4236/ojpc.2020.101001 1,086 Downloads 3,661 Views Citations
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 739 Downloads 1,964 Views Citations
Theoretical Determination of Influence of the Metallic State of Oxidation toward Cytotoxic Activity: Case of Ruthenium Complexes (Articles)

Bamba Kafoumba, Ouattara Wawohinlin Patrice, Diarrassouba Fatogoma, Lamoussa Ouattara, Massapihanhoro Pierre Ouattara, Kouakou Nobel N’guessan, Ehouman Ahissan Donatien, Ziao Nahossé

Computational Chemistry Vol.9 No.2, April 30, 2021

DOI: 10.4236/cc.2021.92006 557 Downloads 2,004 Views Citations

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