Theoretical Chemistry

• 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

• QTAIM investigations of decorated graphyne and boron nitride for Li detection

  Maryam Dehestani, Leila Zeidabadinejad, Sedigheh Pourestarabadi

  289-301

• DFT study on structure and stability of Al13Bn±m clusters

  Jun-Zai Yu, Feng-Qi Zhao, Si-Yu Xu, Xue-Hai Ju

  163-174

• Computation of Zagreb and atom–bond connectivity indices of certain families of dendrimers by using automorphism group action

  Uzma Ahmad, Sarfraz Ahmad, Rabia Yousaf

  151-162

• A DFT study of the chemical reactivity of cimetidine A, C and D in the gas phase and in H2O, MeOH and EtOH solvents

  Luis Humberto Mendoza-Huizar, Guillermo Salgado-Morán, Wilson Cardona-Villada, Alison Geraldo Pacheco, Daniel Glossman-Mitnik

  25-37

• Unrevealing mechanism of the thermal tautomerization of avobenzone by means of quantum chemical computations

  Marko Kojić, Milena Petković, Mihajlo Etinski

  1393–1406

• DFT/TD-DFT study on the spectroscopic properties of zinc(II), nickel(II), and palladium(II) metal complexes with a thiourea derivative

  Xin Wang, JieQiong Li, Li Wang, WenPeng Wu

  1263-1272

• Ab initio prediction of the polymorphic structures of pyrazinamide – A validation study

  Arputharaj David Stephen, Pallipurath Veleelath Nidhin, Ponnusamy Srinivasan

  763-776

• Ab initio study of mechanism of forming a spiro-Si-heterocyclic ring compound involving Ge from H2Ge=Si: and acetaldehyde

  Xiuhui Lu, Jingjing Ming

  633-643

• Effect of principal and secondary ligands on electronic structures and spectra of a series of ruthenium(II) complexes

  Yanli Zhang, Jieqiong Li, Li Wang

  521-539

• Application of an R-group search technique into molecular design of HIV-1 integrase inhibitors

  Jian-Bo Tong, Min Bai, Xiang Zhao

  383–394

• Novel trolox derivatives as antioxidant: A DFT investigation

  Davood Farmanzadeh, Meysam Najafi

  277-290

• On atom-bond connectivity molecule structure descriptors

  Boris Furtula, Ivan Gutman, Kinkar Ch Das

  271-276

• Stepwise or Concerted? DFT study on the mechanism of Ionic Diels Alder reaction of chromans

  Mina Haghdadi, Soghra Mousavi, Hassan Ghasemnejad

  67-80

• Stability of bicalicene isomers - a topological study

  Ivan Gutman

  81-89

• Spin state relaxation of iron complexes: the case for OPBE and S12g functionals

  Maja Gruden, Stepan Stepanovic, Marcel Swart

  1399-1410

• Theoretical study on the cycloaddition reaction mechanism between ketenimine and hydrogen cyanide

  Wenxing He, Xiaojun Tan, Nana Wang, Hong Zhang

  187-195

• Theoretical determination of the redox electrode potential of cyanidin

  Mihaiela Andoni, Mihai Medeleanu, Mariana Ştefănuţ, Adina Căta, Ioana Ienaşcu, Cristian Tanasie, Raluca Oana Pop

  177-186

• Theoretical study on the Diels–Alder reaction of bromo-substituted 2H-pyran-2-ones and some substituent vinyls

  MINA HAGHDADI, HAMED AMANI, NASIM NAB

  1139–1148