Computational Chemistry - oalib

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Computational Chemistry

ISSN Print: 2332-5968

ISSN Online: 2332-5984

主页: http://www.scirp.org/journal/cc

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Conversion of 3,4-Dihydroxypyrrolidine-2,5-Dione to Maleimide through Tosylation and Mechanism Study by DFT

Maocai Yan, Zhen Zhang, Jinhui Zhou, Wei Li, Shuai Fan, Zhaoyong Yang

Theoretical Study by Density Functional Theory Method (DFT) of Stability, Tautomerism, Reactivity and Prediction of Acidity of Quinolein-4-One Derivatives

Affoué Lucie Bédé, Amon Benjamine Assoma, Kicho Denis Yapo, Mamadou Guy-Richard Koné, Soleymane Koné, Mawa Koné, Boka Robert N’Guessan, El-Hadji Sawaliho Bamba

Quantum Mechanical Study on the π-π Stacking Interaction and Change in Conformation of Phenolic Systems with Different Intermolecular Rotations

Ibrahim Ali, Shruti Sharma, Bipul Bezbaruah

Theoretical Design of Complex Molecule via Combination of Natural Lawsone and Synthetic Indoline D131 Dyes for Dye Sensitized Solar Cells Application

Nyanda Madili, Alexander Pogrebnoi, Tatiana Pogrebnaya

Site Selectivity of One Hydroxyl Group Bonded on the Surface of Finite (5, 0) Zigzag Carbon Nanotube

Afshin Abbasi, Hossein Mostaanzadeh, Reza Safari, Ebrahim Honarmand

DFT-Comparison of Anti-Cancer Effect of Ibuprofen Drug Anions and Breast Cancer Treatment by Ethanolic Solution of Nitrobenzaldehyde in Two Hours

Anwar El-Shahawy

NBO Population Analysis and Electronic Calculation of Four Azopyridine Ruthenium Complexes by DFT Method

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

Quantum Chemistry Prediction of Molecular Lipophilicity Using Semi-Empirical AM1 and Ab Initio HF/6-311++G Levels

Ouanlo Ouattara, Nahossé Ziao

A Theoretical Investigation of Gas Phase OH-Initiated Acenaphthylene Degradation Reaction

Xin Mao, Sufan Wang, Yucheng Huang, Tao Zhou

Comparative Study of the Chemical Reactivity of Helical Peptide Models for Protein Glycation

Juan Frau, Daniel Glossman-Mitnik

Theoretical Investigation of the Newly Designed Benzimidazole Based Metal Mediated DNA Base Couples with DFT Method

Fatma Sevin, Mostafa Asghari Dilmani, Kübra Sar？kavak, Samira Farshbaf Jeddi

Quantum Chemical Characterization of Hydrogen Bonding Sites in Three 4-(4-Halo-Phenyl)-6-(Furan-2-yl) Pyrimidin-2-Amine Derivatives

Yafigui Traore, Kafoumba Bamba, Nahossé Ziao, Sopi Thomas Affi, Mamadou Guy-Richard Kone

ONIOM Method Characterization of Hydrogen Bonding Sites of Mycolactone A/B, a Buruli Ulcer Toxin

Kadjo Fran？ois Kassi, Mamadou Guy-Richard Koné, Sopi Thomas Affi, Nahossé Ziao

Theoretical Study of the Reaction of (2, 2)-Dichloro (Ethyl) Arylphosphine with Bis (2, 2)-Dichloro (Ethyl) Arylphosphine by Hydrophosphination Regioselective by the DFT Method

Kouadio Valery Bohoussou, Anoubilé Benié, Mamadou Guy-Richard Koné, Affi Baudelaire Kakou, Kafoumba Bamba, Nahossé Ziao

A Complete DFT, TD-DFT and Non-Linear Optical Property Study on 6-Amino-2-Methylpyridine-3-Carbonitrile

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

First-Principles Study of Electronic Structure and Optical Properties of Silicon/Carbon Nanotube

Wenyu Wang, Jiangang Xu, Yunguang Zhang, Guixia Li

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

Kübra Sarikavak, Fatma Sevin

SARs Investigation of α-, β-, γ-, δ-, ε-RuCl₂(Azpy)₂ Complexes as Antitumor Drugs

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

Investigation of the Stability of Oxadiasole and Their Analogs Using Quantum Mechanics Computation

Masoud Karimi

Density Functional Theory Study of Exohedral Carbon Atoms Effect on Electrophilicity of Nicotine: Comparative Analysis

S. Dheivamalar, L. Sugi, K. Ambigai

DFT-Quantum Spectroscopic Studies and Anti-Cancer Effect of Ibuprofen Drug and Some Analogues

Anwar El- Shahawy, Hana Gashlan, Safaa Qusti, Ghada Ezzat, Hossam Emara

Oxidation and Complexation-Based Spectrophotometric Methods for Sensitive Determination of Tartrazine E102 in Some Commercial Food Samples

Magda M. S. Saleh, Elham Y. Hashem, Najat O. A. Al- Salahi

Determination of Band Structure of Gallium-Arsenide and Aluminium-Arsenide Using Density Functional Theory

J. A. Owolabi, M. Y. Onimisi, S. G. Abdu, G. O. Olowomofe

Protonation Sites in Benzimidazolyl-Chalcones Molecules: An ab Initio and DFT Investigation

Mamadou Guy-Richard Kone, Sopi Thomas Affi, Nahossé Ziao, Kafoumba Bamba, Edja Florentin Assanvo

Theoretical Study of Continuous B-Cell Epitopes with Developed BP Neural Network

Yajie Cao, Jinglin Liu, Tao Liu, Dejiang Liu, Yunfei Wu

Omega and Cluj-Ilmenau Indices of Hydrocarbon Molecules “Polycyclic Aromatic Hydrocarbons PAHk”

M. R. Rajesh Kanna, R. Pradeep Kumar, Muhammad Kamran Jamil, Mohammad Reza Farahani

[Azo-Hyd] Tautomerism and Structure of Selected Metal Complex Dyes AM1 and ZINDO/1 Methods

Krzysztof Wojciechowski, Lucjan Szuster

Structural, Spectral (IR and UV/Visible) and Thermodynamic Properties of Some 3d Transition Metal(II) Chloride Complexes of Glyoxime and Its Derivatives: A DFT and TD-DFT Study

Ludovid Ngouo Nogheu, Julius Numbonui Ghogomu, Desire Bikele Mama, Nyiang Kennet Nkungli, Elie Younang, Shridhar Ramachandra Gadre

Detailing the Structure of Liquid THF Based on an EPSR Study

Alexandre Borges, Jo？o M. M. Cordeiro

Moderated PEF from Transitioning between the Micro and Macroscopic Usage of Coulomb’s Law

Eve G. Zoebisch

Computational Study of the Molecular Complexes between 5-HTP with ATP and DHEA. Potential New Drug Resulting from This Complexation

Dan A. Lerner, Constantin Balaceanu-Stolnici, Josette Weinberg, Luminita Patron

The Cluster Fe₂Si₁₈ as the New Quantum Bit System

K. V. Simon, A. V. Tulub

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

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

2D-QSAR Study of a Series of Pyrazoline-Based Anti-Tubercular Agents Using Genetic Function Approximation

Hemal M. Soni, Popatbhai K. Patel, Mahesh T. Chhabria, Dharmraj N. Rana, Bhushan M. Mahajan, Pathik S. Brahmkshatriya

A Novel Spectrophotometric Method for Determination of Gabapentin in Pharmaceutical Formulations Using 2,5-Dihydroxybenzaldehyde

Magda S. Saleh, Ahmed K. Youssef, Elham Y. Hashem, Doaa A. Abdel-Kader

DFT Study of Monochlorinated Pyrene Compounds

Ehab AlShamaileh

On the Accuracy of the Complete Basis Set Extrapolation for Anionic Systems: A Case Study of the Electron Affinity of Methane

Alejandro Ramírez-Solís

Structure of Flavones and Flavonols. Part II: Role of Position on the O-H Bond Dissociation Enthalpy

Maria Hr. Vakarelska-Popovska, Zhivko As. Velkov

DFT Cancer Energy Barrier and Spectral Studies of Aspirin, Paracetamol and Some Analogues

Anwar El-Shahawy

Modeling Metal Binding Sites in Proteins by Quantum Chemical Calculations

Todor Dudev

Quantum Chemical Studies of Endofullerenes (M@C60) Where M = H2O, Li+, Na+, K+, Be2+, Mg2+, and Ca2+

Osmair Vital de Oliveira, Arlan da Silva Gon？alves

Theoretical Study of 5-HTP. Potential New Drug Resulting from the Complexation of 5-HTP with ATP

Josette Weinberg, Dan A. Lerner

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