《Computational Chemistry》

作品数：89被引量：20H指数：2
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《Computational Chemistry》
主办单位：美国科研出版社
最新期次：2024年3期更多>>
发文主题：DFTTD-DFTLTCHALCONEDERIVATIVES更多>>
发文领域：理学医药卫生电子电信农业科学更多>>
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SEAr Mechanism of the Products of 1,2-Dimethoxybenzene and a Captodative Olefin: A Theoretical Approach
《Computational Chemistry》2024年第3期57-74,共18页René Santana-García Judit Aviña-Verduzco Rafael Herrera-Bucio Pedro Navarro-Santos 
In this work, a conceptual DFT investigation is carried out to study the electrophilic aromatic substitution reaction (SEAr) of 1,2-dimethoxybenzene and 3-(p-nitrobenzoyloxy)-but-3-en-2-one (a captodative olefin). Her...
关键词：Captodative Olefins IRC ALKYLATION HSAB SEAr 
Prediction of the Photofading of Selected Derivatives of 5-(4-X-Phenylazo)-3-Cyano-1-(H or Ethyl)-6-Hydroxy-4-Methyl-2-Pyridone: Theoretical Studies, Comparison of AM1 and PM3 Methods
《Computational Chemistry》2024年第2期25-56,共32页Krzysztof Wojciechowski Lucjan Szuster 
We analysed the photooxidation reaction in the electro-(1O2) and nucleophilic (O2•−) reaction of 2-pyridone azo derivatives. First, we calculated the energy (enthalpies) of tautomers formation, which is a measure of d...
关键词：Photochemical Degradation AM1 and PM3 Methods Boundary Orbitals Electron Densities Electrophilic and Nucleophilic Reaction HOMO and LUMO Orbitals 
Theoretical Investigation on the Stability and Reactivity of Imidazo [1,2-a] Pyridine N-Acylhydrazone Derivatives Using Density Functional Theory
《Computational Chemistry》2024年第1期1-23,共23页Camara Tchambaga Etienne Sangare Kassoum Dosso Ouehi Ablo Evrard Sekou Diomande Souleymane Coulibaly Siomenan Coulibali 
The reactivity and stability of seventeen (17) imidazo [1,2-a]pyridine N-acylhydrazone derivatives were investigated using density functional theory at the B3LYP/6-31+ G (d, p) level. Analysis of the molecular electro...
关键词：N-Acylhydrazones Imidazo [1 2-a] Pyridine DFT Molecular Electrostatic Potential REACTIVITY Stability 
DFT-Based Chemical Reactivity Descriptors, Pharmacokinetics and Molecular Docking Studies of Thymidine Derivatives
《Computational Chemistry》2023年第4期81-103,共23页Mohammad Ahad Hossain Shahin Sultana Mohammad Mazherul Islam Sonia Akhter Faria Nur Fatima Majabin Kantom Islam Kazi Jawad Hossain Yasuhiro Ozeki Sarkar M. A. Kawsar 
Thymidine-containing derivatives are considered to be among the most significant derivatives in medicinal chemistry. In this study, we employed a combined computational approach involving density-functional theory (DF...
关键词：THYMIDINE DFT Molecular Docking PHARMACOKINETICS Candida albicans 
Functionality of Covalent Organic Framework (COF) in Gas Storage Application: First Principal Study
《Computational Chemistry》2023年第3期53-66,共14页Mashael Alharbi Raghad Aljohani Raghad Alzahrani Yara Alsufyani Nuha Alsmani 
Industrial growth in recent years led to air pollution and an increase in concentration of hazardous gases such as O3 and NO. Developing new materials is important to detect and reduce air pollutants. While...
关键词：Covalent Organic Framework (COF) Ozonestorage Nitric Oxide Storage First Principal Study Binding Energies Non-Covalent Interaction (NCI) Analysis Effect of π-Linkers and Building Blocks 
Design of New Thiadiazole Derivatives with Improved Antidiabetic Activity
《Computational Chemistry》2023年第3期67-80,共14页Chiépi Nadège Dominique Dou Georges Stéphane Dembele Mamadou Guy-Richard Kone Nanou Tiéba Tuo Fandia Konate Adama Niare Panaghiotis Karamanis Nahossé Ziao 
Diabetes is a serious, long-term (or chronic) disease that occurs when a person’s blood sugar levels are high because their body cannot produce enough insulin, or does not produce enough insulin or that it cannot eff...
关键词：DESIGN Antidiabetic Activity 1 3 4-Thiadiazole Lipinski’s Rule 
A TD-DFT Study for the Excited State Calculations of Microhydration of N-Acetyl-Phenylalaninylamide (NAPA)
《Computational Chemistry》2023年第2期37-52,共16页Md. Alauddin Joya Datta Ripa 
Investigating the impact of microhydration on the excited-states and electronic excitation properties of biomolecules has remained one of the important yet challenging aspects of science because of the complexity of d...
关键词：Excited State H-BONDING Micro Hydration Absorption and Fluorescence Energy 
Designing Artemisinins with Antimalarial Potential, Combining Molecular Electrostatic Potential, Ligand-Heme Interaction and Multivariate Models
《Computational Chemistry》2023年第1期1-23,共23页Josué de Jesus Oliveira Araújo Ricardo Morais de Miranda Jeferson Stiver Oliveira de Castro Antonio Florêncio de Figueiredo Ana Cecília Barbosa Pinheiro Sílvia Simone dos Santos Morais Marcos Antonio Barros dos Santos Andréia de Lourdes Ribeiro Pinheiro Andréia de Lourdes Ribeiro Pinheiro Fábio dos Santos Gil Heriberto Rodrigues Bitencourt Gustavo Nery Ramos Alves José Ciríaco Pinheiro 
Artemisinins tested against W-2 strains of malaria falciparum are investigated with molecular electrostatic potential (MEP), in an attempt to identify key features of the compounds that are necessary for their activit...
关键词：ARTEMISININS Antimalarial Potential Molecular Electrostatic Potential Ligand-Heme Interaction Multivariate Models 
Detailed Quantum Mechanical QSAR Analysis of Certain Aminopyrimidoisoquinolinequinones with Anticancer Activity
《Computational Chemistry》2023年第1期24-35,共12页Mukhtaar Qaaed S. Sultan Mohamed Osman El-Faki Inas Osman Khojali Mohammed 
A detailed quantum mechanical analysis of electronic disposition of five aminopyrimidoisoquinolinequinones (APIQs) was performed after extraction of this subset of compounds from a larger data set of APIQs via a repor...
关键词：APIQs DFT Semi Empirical PM3 Global and Local Quantum Mechanical Descriptors 
Mechanism of Degradation of Rice Starch Amylopectin by Oryzenin Using ONIOM Quantum Calculations [DFT/B3LYP/6-31+G(D, P): AM1]
《Computational Chemistry》2022年第4期139-156,共18页Bamba El Hadji Sawaliho N’Guessan Boka Robert 
Understanding the molecular factors of rice degradation during its aging concerns our research team. This article emphasizes oryzenin-amylopectin. It aims to reveal the mechanism of amylopectin deterioration during ri...
关键词：AMYLOPECTIN Hydrogen Bond Theoretical Method STARCH Oryzenin 
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