Theoretical Chemistry

Adsorption of bendamustine anti-cancer drug on Al/B–N/P nanocages: A comparative DFT study
Scientific paper

Nosrat Madadi Mahani, Reza Behjatmanesh-Ardakani, Riya Yosefelahi

1157-1170
In silico identification of novel allosteric inhibitors of Dengue virus NS2B/NS3 serine protease
Scientific paper

Renato Araujo da Costa, Joao Augusto Pereira da Rocha, Alan Sena Pinheiro, Andréia do Socorro Silva Da Costa, Elaine Cristina Medeiros da Rocha, Luiz Patrick Cordeiro Josino, Arlan da Silva Gonçalves, Anderson Henrique Lima e Lima, Davi Socorro Barros Brasil

693-706
Theoretical calculation of newly synthesized tetrazolopyrimidine derivatives as a potential corrosion inhibitor
Scientific paper

Erdem Ergan, Nurullah Şeker, Begum Cagla Akbas, Esvet Akbas

575-587
Glycerol and malonic acid as corrosion inhibitors as seen through the density functional theory perspective
Scientific paper

Luis Diaz-Ballote, Luis Maldonado-López, Liliana San-Pedro, Emanuel Hernández-Nuñez, Juan Genesca

845-856
Investigations on the role of cation–pi interactions in active centres of superoxide dismutase
Scientific paper

Srđan Stojanović, Mario Zlatović

465-477
Unveiling the regioselective synthesis of antiviral 5-isoxazol-5-yl-2'-deoxyuridines from the perspective of a molecular electron density theory
Scientific paper

Nivedita Acharjee, Haydar A. Mohammad-Salim, Mrinmoy Chakraborty

707-721
Large-scale comparison between the diffraction-component precision indexes favors Cruickshanks Rfree function
Scientific paper

Sorin Avram, Cristian Neanu

321-330
The evaluation of chemoselectivity in multicomponent domino Knoevenagel/Diels–Alder reaction: A DFT study
Scientific paper

Mina Attarbashi, Nader Zabarjad Shiraz, Marjaneh Samadizadeh

1053-1065
Density functional theory calculations and molecular docking of 2-phenylbenzimidazoles with estrogen receptor for quantitative structure–activity relationship studies
Scientific paper

Nosrat Madadi Mahani, Sayed Zia Mohammadi, Khadije Anjomshoa

193-203
New structure-based models for the prediction of normal boiling point temperature of ternary azeotropes
Scientific paper

Zohreh Faramarzi, Fatemeh Abbasitabar, Hossein Jalali Jahromi, Maziar Noei

685-698
Use of GA-ANN and GA-SVM for a QSPR study on the aqueous solubility of pesticides
Scientific paper

Amel Bouakkadia, Noureddine Kertiou, Rana Amiri, Youssouf Driouche, Djelloul Messadi

673-684
3D-QSAR study of adenosine 5'-phosphosulfate (APS) analouges as ligands for APS reductase
Scientific paper

Slavica Milorad Erić, Ilija Cvijetić, Mire Zloh

561-570
QSAR studies of angiotensin converting enzyme inhibitors using CoMFA, CoMSIA and molecular docking
Scientific paper

Jian-Bo Tong, Tian-Hao Wang, Yi Feng, Guo-Yan Jiang

469-482
Prediction of retardation factor of protein amino acids in reversed phase TLC with ethanol–sodium azide solution as the mobile phase using QSRR
Scientific paper

Susan Torabi, Fatemeh Honarasa, Saeed Yousefinejad

381-391
Density functional theory calculation of propane cracking mechanism over chromium (III) oxide by cluster approach

Toyese Oyegoke, Fadimatu Nyako Dabai, Adamu Uzairu, Baba El-Yakubu Jibril

283-297
A simple computational approach for pKa calculation of organosulfur compounds

Syed Tahir Ali, Aneesa Choudhary, Majid Khalil Syed, Arif Zubair

165-170
Study on charge mobility of hexathiapentacene and its selenium analogs

Su-Qin Zhou, Qi-Ying Xia, Meng Liang, Xuehai Ju

171-180
Predicting retention indices of PAHs in reversed-phase liquid chromatography: Quantitative structure retention relationship approach

Nabil Bouarra, Nawel Nadji, Loubna Nouri, Amel Boudjemaa, Khaldoun Bachari, Djelloul Messadi

63-75
DFT study and NBO analysis of solvation/substituent effects of 3-phenylbenzo[d]thiazole-2(3H)-imine derivatives

Marzieh Miar, Abolfazl Shiroudi, Khalil Pourshasian, Ahmed Reza Oliaey, Farhad Hatamjafari

1445-1462
Theoretical investigation of the molecular structure and molecular docking of naratriptan

Wendolyne López-Orozco, Clara Hilda Rios-Reyes, Luis Humberto Mendoza-Huizar

1291–1301
Theoretical study on the reaction between phosphacyclopropenylidene and ethylene: An alternative approach to the formation of phosphorus-bearing heterocyclic compounds

Meng Yao Wu, Yi Lin Wang, Xiao Jun Tan, Jin Song Gu

1175-1184
A computational study of the chemical reactivity of isoxaflutole herbicide and its active metabolite using global and local descriptors

Luis Humberto Mendoza-Huizar, Clara Hilda Rios-Reyes, Hector Zuñiga-Trejo

1163-1174
Properties of the excited electronic states of guanine quartet complexes with alkali metal cations

Branislav Ž. Milovanović, Milena M. Petković, Mihajlo R. Etinski

1021-1032
(E)-4-(((2-Amino-5-chlorophenyl)imino)methyl)-5-(hydroxy-methyl)-2-methylpyridin-3-ol and its Cu(II) complex: Synthesis, DFT calculations and AIM analysis

Morteza Yavari, S. Ali Beyramabadi, Ali Morsali, Mohammad Reza Bozorgmehr

1033-1046
The correlation of plasma protein binding and molecular properties of selected antifungal drugs

Jadranka V. Odović, Milkica A. Crevar Sakač, Zorica B. Vujić

897-907
Understanding the regio- and diastereoselective synthesis of a potent antinociceptive isoxazolidine from C-(pyridin-3-yl)-N-phenylnitrone in the light of molecular electron density theory

Nivedita Acharjee

765-779
Decomposition mechanism of dihydroxylammonium 5,5'-bis(tetrazole)-1,1'-diolate on Al(111) surface by periodic DFT calculation

Ying Zhao, Xiaoling Xing, Shengxiang Zhao, Xuehai Ju

651–660
QSAR Study of the octanol/water partition coefficient of organophosphorus compounds: The hybrid GA/MLR and GA/ANN approaches

Rana Amiri, Djelloul Messadi, Amel Bouakkadia

467–480
Synthesis, characterization and theoretical studies of novel pyrimidine derivatives as potential corrosion inhibitors

Esvet Akbas, Ela Yildiz, Ahmet Erdogan

481–492
In silico studies on smoothened human receptor and its antagonists in search of anticancer effects

Ana Borota, Sorin Avram, Ramona Curpan, Alina Bora, Daniela Varga, Liliana Halip, Luminita Crisan

335-345