Time-Dependent Density Functional Theory TD-DFT Methods - Articles

Functional Weak Laws for the Weighted Mean Losses or Gains and Applications (Articles)

Gane Samb Lo, Serigne Touba Sall, Pape Djiby Mergane

Applied Mathematics Vol.6 No.5, May 27, 2015

DOI: 10.4236/am.2015.65079 2,970 Downloads 3,999 Views Citations
Zeno of Elea Shines a New Light on Quantum Weirdness (Articles)

María Esther Burgos

Journal of Modern Physics Vol.8 No.8, July 21, 2017

DOI: 10.4236/jmp.2017.88087 1,428 Downloads 2,980 Views Citations
First Principle Study of the Structural and Piezoelectric Properties of Perovskite ZrTi(PbO₃)₂ Materials for Naval SONAR (Articles)

Owolabi Joshua Adeyemi, Gidado Mohammed Mawashi, Alhassan Shuaibu, Bamikole Johnson Akinade, Ugbe Raphael Ushiekpan

Journal of Applied Mathematics and Physics Vol.7 No.2, February 14, 2019

DOI: 10.4236/jamp.2019.72022 2,059 Downloads 3,786 Views Citations
A Study by Ab-Initio Calculation of Structural and Electronic Properties of Semiconductor Nanostructures Based on ZnSe (Articles)

A. Rachidi, E. H. Atmani, N. Fazouan, M. Boujnah

Materials Sciences and Applications Vol.7 No.9, September 29, 2016

DOI: 10.4236/msa.2016.79047 1,973 Downloads 4,738 Views Citations
This article belongs to the Special Issue on Advanced Functional Materials Research
Corrosion Inhibition of Aluminium in Gas and Acid Media by Some Chalcone-Based N-(3-Aminopropyl)Imidazoles: TD-DFT-Based FMO, Conceptual DFT, QTAIM and EDA Studies (Articles)

Fritzgerald Kogge Bine, Stanley Numbonui Tasheh, Nyiang Kennet Nkungli

Computational Chemistry Vol.9 No.1, January 5, 2021

DOI: 10.4236/cc.2021.91003 748 Downloads 2,348 Views Citations
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 1,102 Downloads 2,650 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 554 Downloads 2,000 Views Citations
Theoretical Investigation of Ru(II) Complexes as Photosensitizer for Photodynamic Therapy (Articles)

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

Computational Molecular Bioscience Vol.12 No.2, June 29, 2022

DOI: 10.4236/cmb.2022.122007 238 Downloads 1,163 Views Citations
Structural and Electronic Properties of Bixo₃ (X = Mn, Fe, Cr) (Articles)

Djillali Bensaid, Nour-Eddine Benkhettou, Ali Kourdassi

Journal of Modern Physics Vol.2 No.7, July 11, 2011

DOI: 10.4236/jmp.2011.27075 8,404 Downloads 18,208 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 5,133 Downloads 8,772 Views Citations
A First Principles Investigation of the Mechanical Properties of g-TlN (Articles)

Qing Peng, Chao Liang, Wei Ji, Suvranu De

Modeling and Numerical Simulation of Material Science Vol.2 No.4, October 22, 2012

DOI: 10.4236/mnsms.2012.24009 6,079 Downloads 13,889 Views Citations
Dimensionality Effects in Dipolar Fluids: A Density Functional Theory Study (Articles)

Remi Geiger, Sabine H. L. Klapp

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

DOI: 10.4236/jmp.2013.43A056 4,419 Downloads 7,664 Views Citations
This article belongs to the Special Issue on Density Functional Theory
DFT Study on Reaction Mechanism of DNA Base Pair with Hydroxyl Radical (Articles)

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

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

DOI: 10.4236/jmp.2013.43A062 5,366 Downloads 9,532 Views Citations
This article belongs to the Special Issue on Density Functional Theory
Theoretical investigation of the dispersion interaction in argon dimer and trimer (Articles)

Abdullah H. Quasti, Walid I. Hassan

Journal of Biophysical Chemistry Vol.4 No.2, May 24, 2013

DOI: 10.4236/jbpc.2013.42013 4,779 Downloads 7,881 Views Citations
The Mechanism of Formation of Glass-Ionomer Cement: A Theoretical Study (Articles)

Jair Gaviria, Claudia G. García, Ederley Vélez, Jairo Quijano

Modeling and Numerical Simulation of Material Science Vol.3 No.4, October 15, 2013

DOI: 10.4236/mnsms.2013.34021 6,010 Downloads 9,468 Views Citations
Two-water-assisted racemization of the succinimide intermediate formed in proteins. A computational model study (Articles)

Ohgi Takahashi

Health Vol.5 No.12, December 18, 2013

DOI: 10.4236/health.2013.512273 4,289 Downloads 6,483 Views Citations
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 4,509 Downloads 7,174 Views Citations
First Principles Study of the Structural and Electronic Properties of the ZnO/Cu₂O Heterojunction (Articles)

Mabrouk Zemzemi, Sahbi Alaya

Materials Sciences and Applications Vol.6 No.7, July 16, 2015

DOI: 10.4236/msa.2015.67068 4,677 Downloads 7,265 Views Citations
A Theoretical Study of β-Amino Acid Conformational Energies and Solvent Effect (Articles)

Victor F. Waingeh, Felix N. Ngassa, Jie Song

Open Journal of Physical Chemistry Vol.5 No.4, November 12, 2015

DOI: 10.4236/ojpc.2015.54013 4,516 Downloads 6,603 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 2,472 Downloads 5,126 Views Citations
This article belongs to the Special Issue on Density Functional Theory Research

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