Theoretical Chemistry

• Spectroscopic (FTIR, UV–Vis and NMR), theoretical investigation and molecular docking of substituted 1,8-dioxodecahydroacridine derivatives

  Krishna Kant Yadav, Abhishek Kumar, Sanchari Begam, Khondekar Nurjamal, Amarendra Kumar, Goutam Brahmchari, Neeraj Misra

  53-66

• Quantitative structure–property relationship studies for the prediction of the vapor pressure of volatile organic compounds

  Mounia Zine, Amel Bouakkadia, Leila Lourici, Djelloul Messadi

  1405-1414

• DFT-based calculations of silicon complex structures in KF–KCl–K2SiF6 and KF–KCl–K2SiF6–SiO2 melts

  Alexey S. Vorobev, Andrey Isakov, Alexander Galashev, Yurii P. Zaikov

  1129–1142

• Understanding the isomerization kinetics in the gas phase of a triazole-3-thione derivative: A theoretical approach (Short communication)

  Zahra Kazeminejad, Abolfazl Shiroudi, Khalil Pourshamsian, Farhad Hatamjafari, Ahmad Reza Oliaey

  975-989

• Modeling of linear and nonlinear quantitative structure property relationships of the aqueous solubility of phenol derivatives

  Soumaya Kherouf, Nabil Bouarra, Amel Bouakkadia, Djelloul Messadi

  575-590

• Theoretical study via DFT for prediction of 13C and 1H NMR data of two diterpenoids derived from the root of Salvia grandifolia (Short communication)

  Renato Araújo da Costa, Sebastião Gomes Silva, Silvana de Oliveira Silva, Jorddy Neves Cruz, Wanessa Almeida da Costa, Luciane do Socorro Nunes dos Santos Brasil, Rai Campos Silva, Cleydson Breno Rodrigues Santos, Cláudio Nahum Alves, Davi do Socorro Barros Brasil

  591-598

• Quantitative structure–retention relationship model for predicting retention indices of constituents of essential oils of Thymus vulgaris (Lamiaceae) (Short communication)

  Youssouf Driouche, Djelloul Messadi

  405-416

• Determination of the pKa for caffeic acid in mixed solvent using the net analyte signal method and the ab initio theory

  Abbas Dadras, Ali Benvidi, Mansour Namazian, Saleheh Abbasi, Marzieh Dehghan Tezerjani, Moharram Roozgari, Reza Tabaraki

  391-403

• Molecular modeling studies of HIV-1 non-nucleoside reverse transcriptase inhibitors using 3D-QSAR, virtual screening and docking simulations

  Jian-Bo Tong, Shang-Shang Qin, Shan Lei, Yang Wang

  303-316

• Ab initio study of the mechanism of formation of a spiro-Sn-heterocyclic ring compound by the cycloaddition reaction of H2C=Sn: and ethylene

  Xiaojun Tan, Xiuhui Lu

  293-301

• Ligand- and structure-based virtual screening of 16-((diiso-butylamino)methyl)-6α-hydroxyvouacapane-7β,17β-lactone, a compound with potential anti-prostate cancer activity

  Rai Campos Silva, João Gabriel Curtolo Poiani, Ryan Silva Ramos, Josivan Silva Costa, Carlos H. T. Paula Silva, Davi do Socorro Barros Brasil, Cleydson Breno Rodrigues Santos

  153-174

• A simple relationship of bond dissociation energy and average charge separation to impact sensitivity for nitro explosives

  Zheng Mei, Fengqi Zhao, Siyu Xu, Xuehai Ju

  27-40

• Application of spectral graph theory on the enthalpy of formation of acyclic saturated ketones

  Ana Gligorijević, Svetlana Marković, Izudin Redžepović, Boris Furtula

  1339-1349

• Theoretical study of the addition and hydrogen abstraction reactions of the methyl radical with formaldehyde and hydroxymethylene

  Huu Tho Nguyen, Xuan Sang Nguyen

  1113-1122

• A DFT study of the chemical reactivity of thiobencarb and its oxidized derivatives in the aqueous phase

  Luis Humberto Mendoza-Huizar

  981–993

• A DFT investigation of the Diels–Alder reaction of ethyl propiolate to the cage-annulated hexacyclo[7.5.2.01,6.06,13.08,12.010,14]hexadeca-2,4-diene-7,16-dione

  Abdurrahman Atalay, Riza Abbasoglu

  837-846

• An efficient synthesis of novel triazoles incorporating barbituric motifs via [3+2] cycloaddition reactions: An experimental and theoretical study

  Mahdieh Darroudi, Yaghoub Sarrafi, Mahshid Hamzehloueian

  821-835

• DFT calculation, biological activity, anion sensing studies and crystal structure of (E)-4-chloro-2-((pyridin-2-ylimino)-methyl)phenol

  Nuray Yildirim, Neslihan Demir, Gökhan Alpaslan, Bahadir Boyacioglu, Mustafa Yildiz, Huseyin Ünver

  707-721

• Docking studies reveal zerumbone targets β-catenin of the Wnt–β-catenin pathway in breast cancer

  Ayesha Fatima, Ahmad Bustamam H. Abdul, Rasedee Abdullah, Roghayeh Abedi Karjiban, Vannajan Sanghiran Lee

  575-591

• Variational calculation of the vibronic spectrum in the X 2Πu electronic state of C6–

  Marko Mitić, Milan Milovanović, Radomir Ranković, Stanka Jerosimić, Miljenko Perić

  439-448

• Geometry, Tautomerism and non-covalent interactions of the Halofuginone drug with the carbon-nanotube and γ-Fe2O3 nanoparticles: A DFT study

  Shima Kazeri-Shandiz, S. Ali Beyramabadi, Ali Morsali

  305-315

• A theoretical study on the regio- and stereoselectivity of [3+2] cycloddition of β-trifluoroacetyl vinyl ethyl ether with 3-oxo-1,2-pyrazolidinium ylides

  Mina Haghdadi, Nasim Nab

  285-303

• Mechanistic, energetic and structural studies of single-walled carbon nanotubes functionalized with penicillamine

  Hosein Shaki, Ali Morsali, Heidar Raissi, Mohammad Hakimi, S. Ali Beyramabadi

  167-179

• Density functional theory calculation of lipophilicity for organophosphate type pesticides

  Filip Ž. Vlahović, Saša Ivanović, Matija Zlatar, Maja Gruden

  1369-1378

• Structural and electronic effects of cation binding (Li+, Na+, K+, Mg2+ and Ca2+) to the π system of the (ƞ6-benzene)–Cr(CO)3 complex: A theoretical study

  Ayyavoo Kalpana, Lakshminarayanan Akilandeswari

  1123-1134

• Application of an R-group search technique in the molecular design of dipeptidyl boronic acid proteasome inhibitors

  Jian-bo Tong, Yuan-Yuan Li, Guo-Yan Jang, Kang-Nan Li

  1025-1037

• Theoretical study on pegylation reaction mechanisms of IFN-α-2a, IFN-α-2b and IFN-β-1a

  Mohammad Taqavian, Daryoush Abedi, Fatemeh Zigheimat, Leila Zeidabadinejad

  841-850

• Molecular dynamic simulation study of molten caesium

  Saeid Yeganegi, Vahid Moeini, Zohreh Doroodi

  681-694

• Prediction of osmotic coefficients for ionic liquids in various solvents with artificial neural network

  Yu Cao, Shun Yao, Xianlong Wang, Tian Yao, Hang Song

  399-409

• Possible reaction pathways of the lincomycin molecule according to the DFT calculation method

  Bahar Eren, Yelda Yalcin Gurkan

  277-287