DFT Calculations - Articles - Scientific Research Publishing

Modified Atomic Orbital Calculations of Energy of the (2s² ¹S) Ground-State, the (2p² ¹D); (3d² ¹D) and (4f² ¹I) Doubly Excited States of Helium Isoelectronic Sequence from H^- to Ca¹⁸⁺ (Articles)

Malick Sow, Ibrahima Sakho, Boubacar Sow, Abdou Diouf, Youssou Gning, Babou Diop, Matabara Dieng, Abdourahmane Diallo, Mamadou Diouldé Ba, Jean Kouhissoré Badiane, Mamadi Biaye, Ahmadou Wagué

Journal of Applied Mathematics and Physics Vol.8 No.1, January 6, 2020

DOI: 10.4236/jamp.2020.81007 879 Downloads 2,158 Views Citations
Energy Positions of the ^1,3D^e Rydberg Series of the He-Like Ions Up to the N = 9 Threshold (Articles)

Matabara Dieng, Babou Diop, Malick Sow, Youssou Gning, Mamadi Biaye, Ababacar Sadikhe Ndao, Ahmadou Wagué

Journal of Applied Mathematics and Physics Vol.8 No.8, August 20, 2020

DOI: 10.4236/jamp.2020.88119 471 Downloads 1,328 Views Citations
Preclinical Verification of Modulated Electro-Hyperthermia
—Part I. In Vitro Research (Articles)

Andras Szasz

International Journal of Clinical Medicine Vol.15 No.7, July 29, 2024

DOI: 10.4236/ijcm.2024.157019 177 Downloads 842 Views Citations
Authentication and Secret Message Transmission Technique Using Discrete Fourier Transformation (Articles)

Debnath BHATTACHARYYA, Jhuma DUTTA, Poulami DAS, Samir Kumar BANDYOPADHYAY, Tai-hoon KIM

International Journal of Communications, Network and System Sciences Vol.2 No.5, August 21, 2009

DOI: 10.4236/ijcns.2009.25040 5,748 Downloads 10,477 Views Citations
Investigation of the Optical Properties of CdBr₂ (Articles)

Hamdollah Salehi, Nastaran Asareh

Optics and Photonics Journal Vol.1 No.1, March 11, 2011

DOI: 10.4236/opj.2011.11001 5,484 Downloads 13,216 Views Citations
Silica Nano-Networks as Stretches on Segmented SU8 Rods for Sub-Wavelength Photonics (Articles)

Francois Doré, Bruno Bêche, Nolwenn Huby, F. Artzner, Lionel Camberlein, Etienne Gaviot

Optics and Photonics Journal Vol.1 No.1, March 11, 2011

DOI: 10.4236/opj.2011.11003 4,473 Downloads 9,445 Views Citations
First-Principles Study of the Optical Properties of SrHfO₃ (Articles)

Hamdollah Salehi, Hosein Tolabinejad

Optics and Photonics Journal Vol.1 No.2, June 29, 2011

DOI: 10.4236/opj.2011.12012 6,208 Downloads 12,597 Views Citations
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 9,034 Downloads 17,203 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 8,609 Downloads 20,488 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 5,077 Downloads 8,673 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 5,958 Downloads 12,397 Views Citations
Density Functional Theory Studies on the Addition and Abstraction Reactions of OH Radical with Benzoate Anion (Articles)

Nobuaki Tanaka, Shigeo Itoh

Open Journal of Physical Chemistry Vol.3 No.1, February 19, 2013

DOI: 10.4236/ojpc.2013.31002 6,220 Downloads 10,542 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 4,870 Downloads 8,097 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 4,473 Downloads 7,096 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 3,305 Downloads 4,598 Views Citations
Theoretical and Electrochemical Characterization of δ-RuCl₂(Nazpy)₂: Application to Oxidation of D-Glucose (Articles)

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

American Journal of Analytical Chemistry Vol.7 No.1, January 22, 2016

DOI: 10.4236/ajac.2016.71006 4,534 Downloads 5,807 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 1,246 Downloads 2,120 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 1,002 Downloads 2,513 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 2,708 Downloads 6,985 Views Citations
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 1,442 Downloads 2,713 Views Citations

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