ATP; 5-HTP; Density Functional Theory DFT; NBO - Articles

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 12,606 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 9,042 Downloads 17,236 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 8,610 Downloads 20,501 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 6,918 Downloads 17,593 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 5,961 Downloads 12,412 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 5,093 Downloads 9,490 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 4,872 Downloads 8,104 Views Citations
This article belongs to the Special Issue on Density Functional Theory
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 3,308 Downloads 4,603 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 2,123 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 2,712 Downloads 7,004 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 1,387 Downloads 3,831 Views Citations
Computational Study for the Aromatic Nucleophilic Substitution Reaction on 1-Dimethylamino-2,4-bis(trifluoroacetyl)-naphthalene with Amines (Articles)

Norio Ota, Tomohiro Nakada, Takumi Shintani, Yasuhiro Kamitori, Etsuji Okada

International Journal of Organic Chemistry Vol.8 No.3, August 2, 2018

DOI: 10.4236/ijoc.2018.83020 1,537 Downloads 3,803 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 805 Downloads 2,125 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 1,033 Downloads 3,506 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 719 Downloads 1,901 Views Citations
Dyeing Thermodynamics and Supramolecular Structure of Lac Red on Protein Fibers (Articles)

Kewen Fu, Jian Li, Dongkai Qin, Luwei Shi, Xiangyu Ni, Kaikai Zhao, Dequan Xu, Ailin Yuan, Chunling Zheng

Journal of Textile Science and Technology Vol.8 No.2, May 26, 2022

DOI: 10.4236/jtst.2022.82008 332 Downloads 1,358 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 319 Downloads 1,243 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 232 Downloads 1,129 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 302 Downloads 1,140 Views Citations
Theoretical Investigation on the Stability and Reactivity of Imidazo [1,2-a] Pyridine N-Acylhydrazone Derivatives Using Density Functional Theory (Articles)

Camara Tchambaga Etienne, Sangare Kassoum, Dosso Ouehi, Ablo Evrard, Sekou Diomande, Souleymane Coulibaly, Siomenan Coulibali

Computational Chemistry Vol.12 No.1, January 31, 2024

DOI: 10.4236/cc.2024.121001 223 Downloads 854 Views Citations

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