Design of organic superacids based on triflic and perchloric acid by using DFT-B3LYP calculations Hamid Saeidian Original Research 12 December 2019 Pages: 851 - 859
The conformational search, the stability, fragment interaction and resistance to acidic attack of epoxyl-polyurethanes in different solvent media Adebayo A. AdeniyiCecilia O. AkintayoJeanet Conradie Original Research 14 December 2019 Pages: 861 - 875
A quest for stable 2,2,9,9-tetrahaloplumbacyclonona-3,5,7-trienylidenes at density functional theory Maryam KoohiHajieh Bastami Original Research 14 December 2019 Pages: 877 - 898
N-H…O, C-H… O hydrogen-bonded supramolecular frameworks in 4-fluoroanilinium and dicyclohexylaminium picrate salts Saminathan KolandaiveluJagan RajamoniSivakumar Kandasamy Original Research 17 December 2019 Pages: 899 - 908
The effect of chitosan adsorption on the stability characteristics of single- and double-walled boron-nitride nanotubes under compressive force using molecular dynamics simulations Shahram AjoriAmir AmeriReza Ansari Original Research 20 December 2019 Pages: 909 - 915
Structural features and N-H…O and O-H…O hydrogen-bonded supramolecular frameworks in 2-methylanilinium hydrogen DL-malate hydrate, 4-methoxyanilinium and 4-methylanilinium hydrogen DL-malate salts Jagan RajamoniSivakumar Kandasamy Original Research 20 December 2019 Pages: 917 - 925
Fighting cancer with microtubule-stabilizing agents: a computational investigation of the complex between β-tubulin and the microtubule-stabilizing, antitumor marine diterpenoid sarcodictyin A Francesco Pietra Original Research 20 December 2019 Pages: 927 - 935
Theoretical study on the M-H···π interactions between metal hydrides and inorganic benzene B3X3H3(X = O, S, Se) Pengtao XieMeiyan SunXueying Zhang Original Research 20 December 2019 Pages: 937 - 946
QSAR models for analgesic activity prediction of terpenes and their derivatives Mariia NesterkinaLuidmyla OgnichenkoVictor Kuz’min Original Research 23 December 2019 Pages: 947 - 954
Phase transition in non-centrosymmetric 2-methyl-5-nitroanilinium dihydrogen phosphate: structural, spectroscopic and optical studies Volodymyr MedviedievJan BaranMarek Daszkiewicz Original Research 24 December 2019 Pages: 955 - 964
Kamonolol acetate from Ferula pseudalliacea as AChE inhibitor: in vitro and in silico studies Dara DastanSamane ValidiAhmad Ebadi Original Research 03 January 2020 Pages: 965 - 973
An integrated quantum chemical and experimental approach for exploring the structures and properties of insensitive munitions interacting with ions in bulk water Harley R. McAlexanderStephen A. GilesManoj K. Shukla Original Research 03 January 2020 Pages: 975 - 982
Design, synthesis, evaluation, and molecular dynamic simulation of triclosan mimic diphenyl ether derivatives as antitubercular and antibacterial agents Amol B. KhadeHelena I. M. BoshoffG. Gautham Shenoy Original Research 06 January 2020 Pages: 983 - 998
4-Oxobenzo[d]1,2,3-triazin-pyridinium-phenylacetamide derivatives as new anti-Alzheimer agents: design, synthesis, in vitro evaluation, molecular modeling, and molecular dynamic study Fahimeh HosseiniMaryam Mohammadi-KhanaposhtaniMohammad Mahdavi Original Research 06 January 2020 Pages: 999 - 1012
Intermolecular interactions and charge density distribution of endocrine-disrupting molecules (xenoestrogens) with ERα: QM/MM perspective Kalaiarasi ChinnasamyKumaradhas Poomani Original Research 07 January 2020 Pages: 1013 - 1028
Acceptor tuning effect on TPA-based organic efficient sensitizers for optoelectronic applications—quantum chemical investigation Ammasi ArunkumarShajahan ShanavasPonnusamy Munusamy Anbarasan Original Research 07 January 2020 Pages: 1029 - 1042
Exploration of nitroimidazoles as radiosensitizers: application of multilayered feature selection approach in QSAR modeling Priyanka DeDhananjay BhattacharyyaKunal Roy Original Research 10 January 2020 Pages: 1043 - 1055
Investigation of manganese metal coordination in proteins: a comprehensive PDB analysis and quantum mechanical study Udayalaxmi S.Mohan Rao GangulaEttaiah P. Original Research 14 January 2020 Pages: 1057 - 1064
The structure elucidation of the isomeric mixture of 3-[L-threo-2,3,4-tri -hydroxy-1-(phenyl-hydrazono)butyl] quinoxalin-2(1H)-one in dimethyl sulfoxide solution revisited: experimental and theoretical study Mohamed A. El-AtawyAbdelrahman H. HegaziAdel Amer Original Research 16 January 2020 Pages: 1065 - 1072
A computational study on the potential application of zigzag carbon nanotubes in Mg-ion batteries Saeed Amir Aslanzadeh Original Research 16 January 2020 Pages: 1073 - 1078
Study on relationships between detonation characteristics and molecular structure parameters of hydrocarbon fuels Yongxu WangYi LiuLifeng Xie Original Research 20 January 2020 Pages: 1079 - 1087
Theoretical assessment of antioxidant property of polyproponoid and its derivatives K. AnbazhakanK. SadasivamLorena Gerli Original Research 20 January 2020 Pages: 1089 - 1094
An interesting theoretical insight into CO2 capture of phosphonium-based ionic liquids with aprotic heterocyclic anions Hossein Azizi-ToupkanlooMahbobehsadat Sedighy Original Research 21 January 2020 Pages: 1095 - 1111
Double occupancy of large cavity of diethylamin+methane sH hydrate at low pressures Denis D. ChashchinAndrey Y. ManakovAlexander S. Yunoshev Original Research 21 January 2020 Pages: 1113 - 1118
Hückel theory and distinguishing between isospectral molecules: 1,4-divinylbenzene and 2-phenylbutadiene, and tetramethylenemethane and cyclobutadiene + carbon Joshua A. M. LuckerJoel F. Liebman Original Research 22 January 2020 Pages: 1119 - 1124
Density functional theory study on two D-π-A-type organic dyes containing different anchoring groups for dye-sensitized solar cells Shaaban A. ElrobyAbdesslem Jedidi Original Research 27 January 2020 Pages: 1125 - 1135
Quantum-chemical calculations on graphitic carbon nitride (g-C3N4) single-layer nanostructures: polymeric slab vs. quantum dot Mohammad GhashghaeeZahra AziziMehdi Ghambarian Original Research 28 January 2020 Pages: 1137 - 1148
In silico studies of novel scaffold of thiazolidin-4-one derivatives as anti-Toxoplasma gondii agents by 2D/3D-QSAR, molecular docking, and molecular dynamics simulations Rahman AbdizadehFarzin HadizadehTooba Abdizadeh Original Research 03 January 2020 Pages: 1149 - 1182
Author Correction to: In silico studies of novel scaffold of thiazolidin-4-one derivatives as anti-Toxoplasma gondii agents by 2D/3D-QSAR, molecular docking, and molecular dynamics simulations Rahman AbdizadehFarzin HadizadehTooba Abdizadeh Author Correction 14 March 2020 Pages: 1183 - 1183
The substituent effect of π-electron delocalization in N-methylamino-nitropyridine derivatives: crystal structure and DFT calculations Paulina SołtysiakBłażej DziukGrzegorz Spaleniak Original Research Open access 17 March 2020 Pages: 1185 - 1196
New crystal structures of fluorinated α-aminophosphonic acid analogues of phenylglycine Weronika WanatBłażej DziukPaweł Kafarski Original Research 23 January 2020 Pages: 1197 - 1209
Correction to: New crystal structures of fluorinated α-aminophosphonic acid analogues of phenylglycine Weronika WanatBłażej DziukPaweł Kafarski Author Correction 27 February 2020 Pages: 1211 - 1215
An unexpected and unusual V(5+)10 cluster containing oxygen bridges as well as six bidentate acetylacetonates Evrim ArslanRoger A. LalancetteIvan Bernal Original Research 19 March 2020 Pages: 1217 - 1222
Quantum chemical studies, vibrational analysis, molecular dynamics and docking calculations of some ent-kaurane diterpenes from Annona vepretorum: a theoretical approach to promising anti-tumor molecules Renyer A. CostaJonathas Nunes da SilvaEmmanoel V. Costa Original Research 28 January 2020 Pages: 1223 - 1243
Author Correction to: Quantum chemical studies, vibrational analysis, molecular dynamics and docking calculations of some ent-kaurane diterpenes from Annona vepretorum: a theoretical approach to promising anti-tumor molecules Renyer A. CostaJonathas Nunes da SilvaEmmanoel V. Costa Author Correction 28 March 2020 Pages: 1245 - 1245