Aromatic amino acids adsorption on graphyne: a density functional theory study R. MajidiA. R. Karami Original Research 27 June 2014 Pages: 5 - 10
Effect of the Stone–Wales (SW) defect on the response of BNNT to axial tension and compression: a quantum chemical study Hossein RoohiMahjoubeh JahantabMelody Yakta Original Research 27 June 2014 Pages: 11 - 22
Theoretical study of molecular interactions of sulfoximine with hypohalous acids HOF, HOCl, and HOBr Ali KakanejadifardSoghra JapelaghiAbedin Zabardasti Original Research 02 July 2014 Pages: 23 - 33
Scale of relative Lewis acidities of methyltrioxorhenium and its mono- and bisperoxo derivatives from their equilibria with pyridines; a density functional theory study Vahideh SedaghatzadehFatemeh Niroomand Hosseini Original Research 02 July 2014 Pages: 35 - 45
Theoretical study of the substituent effects on O–H BDE of trans-resveratrol derivatives in water and benzene: NBO analysis of intramolecular hydrogen bonds Elyas NazarparvarMansour ZahediErik Klein Original Research 02 July 2014 Pages: 47 - 59
Investigation on the inclusion of diclofenac with β-cyclodextrin: a molecular modeling approach Khalil SahraKarim DinarMekki Kadri Original Research 05 July 2014 Pages: 61 - 69
Gas phase ionization energies of some important unsaturated steroids F. AbyarH. FarrokhpourM. Tabrizchi Original Research 10 July 2014 Pages: 71 - 86
A DFT study of associative and dissociative chemical adsorption of DMMP onto SnO2(110) surface nano-cluster Mohammad Reza HousaindokhtNasser Zamand Original Research 11 July 2014 Pages: 87 - 96
Radical-mediated graft modification of polyethylene models with vinyltrimethoxysilane: a theoretical analysis Charles. L. LiottaP. PolletJ. M. Cogen Original Research 20 July 2014 Pages: 97 - 107
Structures and stabilities of asymmetrical dimer radical cation systems (AH3–H2O)+ (A=N, P, As) Li Fei JiAn Yong LiZhuo Zhe Li Original Research 22 July 2014 Pages: 109 - 119
Pyrene is not an appropriate model for miniature graphene in edge-functionalization Israel AgranatSergey PogodinTaghreed Hidmi Original Research 19 November 2014 Pages: 121 - 135
The influence of the hydroxy and methoxy functional groups on the energetic and structural properties of naphthaldehyde as evaluated by both experimental and computational methods Luísa M. P. F. AmaralVera L. S. FreitasMaria D. M. C. Ribeiro da Silva Original Research 26 July 2014 Pages: 137 - 149
Adsorption of molecular iodine on the surface of sulfur-doped carbon nanotubes: theoretical study on their interactions, sensor properties, and other applications Hossein TavakolFahimeh Hassani Original Research 26 July 2014 Pages: 151 - 158
Tautomerism and mechanism of intramolecular proton transfer under the gas phase and micro-hydrated solvent conditions: biuret as a case study Abdol Reza HajipourAlireza Najafi ChermahiniMehdi Rezapour Original Research 26 July 2014 Pages: 159 - 169
Theoretical investigation of the 9,10-bis(1,3-dithiol-2-ylidene)-9,10-dihydroanthracene (exTTF) dimer Pablo A. DenisFederico Iribarne Original Research 09 August 2014 Pages: 171 - 176
Ethanolamine: conformational diversity Yulia V. NovakovskayaMargarita N. Rodnikova Original Research 08 November 2014 Pages: 177 - 187
Synthesis, X-ray diffraction, and density functional studies of tin(IV) compounds containing a pincer-type SNS ligand Fernando J. Mejia-RiveraJosé G. Alvarado-RodríguezThangarasu Pandiyan Original Research 10 August 2014 Pages: 189 - 198
Ab initio calculations of cooperativity effects on chalcogen bonding: linear clusters of (OCS)2–8 and (OCSe)2–8 Mehdi D. EsrafiliFariba Mohammadian-Sabet Original Research 10 August 2014 Pages: 199 - 206
Theoretical investigation of H···F and H···H intermolecular interactions of nido-CB4H8 with HF molecule Zohreh DerikvandAbedien ZabardastiNasrin Amini Original Research 12 August 2014 Pages: 207 - 211
The cooperativity between the σ-hole and π-hole interactions in the ClO···XONO2/XONO···NH3 (X = Cl, Br, I) complexes Ting LangXiaoyan LiYanli Zeng Original Research 13 August 2014 Pages: 213 - 221
Supertetrahedral B80H20, C80H20, and Al80H20 analogs of dodecahedrane and their substituted molecules Ruslan M. MinyaevIvan A. PopovVladimir I. Minkin Original Research 03 December 2014 Pages: 223 - 229
Theoretical study of the hydrolysis of chlorosilane Gergő SzabóDénes SzieberthLászló Nyulászi Original Research 13 December 2014 Pages: 231 - 238
A new strategy to tune the BNNT band gap upon adsorption of nitrobenzene and its p-substituted derivatives Preeti SinglaSonal SinghalNeetu Goel Original Research 13 August 2014 Pages: 239 - 246
Even–odd effect in the co-crystals of pyrazine and dicarboxylic acids Grzegorz DutkiewiczEdward DutkiewiczMaciej Kubicki Original Research Open access 17 August 2014 Pages: 247 - 259
Atmospheric nucleation precursors catalyzed isomerization of CH2SH to CH3S: mechanisms and topological analysis Jia CaoZhi Xiang WangFeng Fu Original Research 19 August 2014 Pages: 261 - 268
Transition metal complexes with thiosemicarbazide-based ligands. Part 61. Comparative analysis of structural properties of the pyridoxal thiosemicarbazone ligands. Crystal structure of PLTSC·HCl·2H2O and its complex [Fe(PLTSC)Cl2(H2O)]Cl Sonja A. IvkovićLjiljana S. Vojinović-JešićGoran A. Bogdanović Original Research 19 August 2014 Pages: 269 - 277
The mechanism of human aromatase (CYP 19A1) revisited: DFT and QM/MM calculations support a compound I-mediated pathway for the aromatization process Balázs KrámosJulianna Oláh Original Research 21 December 2014 Pages: 279 - 300
Theoretical investigation of the N → Sn coordination in (Me3SnCN)2 Piotr Matczak Original Research Open access 20 August 2014 Pages: 301 - 318
Variations of bistricyclic aromatic enes: mono-bridged tetraarylethene naphthologs Naela AssadiSergey PogodinIsrael Agranat Original Research 28 August 2014 Pages: 319 - 352
A topological pattern for understanding the structures of boranes and borane analog compounds Rongbao LiaoYun ZhuRongjian Sa Original Research 28 August 2014 Pages: 353 - 364