Influence of fluorine substitution on the properties of CdO nanocluster : a DFT approach S. SriramR. ChandiramouliB. G. Jeyaprakash Original Research 06 July 2013 Pages: 389 - 401
A theoretical evidence for cooperativity effects in fluorine-centered halogen bonds: linear (FCN)2–7 and (FNC)2–7 clusters Mehdi D. EsrafiliSaleh Shahabivand Original Research 06 July 2013 Pages: 403 - 408
A DFT study of adsorption and decomposition of nitroamine molecule on Mg(001) surface Su-Qin ZhouDeng-Hao LiXue-Hai Ju Original Research 09 July 2013 Pages: 409 - 417
Capture of carbon dioxide by a nanosized tube of BeO: a DFT study Ali Ahmadi PeyghanSirous Yourdkhani Original Research 12 July 2013 Pages: 419 - 426
Hydrogen bonding of formo- and thioformohydroxamic acid with methanethiol and methaneselenol as amino acid side chain groups Ruchi KohliDamanjit Kaur Original Research 19 July 2013 Pages: 427 - 435
Impacts of medium, substituents, and specific interactions with water on hydration of carbonyl compounds Damanjit KaurRajinder KaurShweta Khanna Original Research 20 July 2013 Pages: 437 - 450
Periodic DFT study of structural, electronic, absorption, and thermodynamic properties of crystalline α-RDX under hydrostatic compression Qiong WuWeihua ZhuHeming Xiao Original Research 23 July 2013 Pages: 451 - 461
A theoretical investigation on the kinetics and reactivity of the gas-phase reactions of ethyl chlorodifluoroacetate with OH radical and Cl atom at 298 K Bhupesh Kumar MishraArup Kumar ChakrabarttyRamesh Chandra Deka Original Research 04 August 2013 Pages: 463 - 470
Activation of propane C–H and C–C bonds by a diplatinum cluster: potential energy surfaces and reaction mechanisms Ting-Yong JuHua-Qing YangChang-Wei Hu Original Research 04 August 2013 Pages: 471 - 481
NMR chemical shielding and spin–spin coupling constants across hydrogen bonds in uracil–α-hydroxy-N-nitrosamine complexes Hossein RoohiRoghayeh Nokhostin Original Research 04 August 2013 Pages: 483 - 493
DFT study on the adsorption and dissociation of hydrogen sulfide on MgO nanotube Zargham BagheriMorteza Moradi Original Research 10 August 2013 Pages: 495 - 501
Multiscale study on hydrogen storage based on covalent organic frameworks Teng-Fei GaoHong Zhang Original Research 10 August 2013 Pages: 503 - 513
The analysis of structural and electronic properties for assessment of intramolecular hydrogen bond (IMHB) interaction: a comprehensive study into the effect of substitution on intramolecular hydrogen bond of 4-nitropyridine-3-thiol in ground and electronic excited state Heidar RaissiZahra KhoshbinFariba Mollania Original Research 11 August 2013 Pages: 515 - 538
Molecular orbital closed loops analysis of the third-order NLO response of polyanion [M8O26]4− (M = Cr, Mo, W): a TDDFT study Fujun LiXiaojun HuLibin Niu Original Research 14 August 2013 Pages: 539 - 549
Spin-dependent transport characteristics of Fe met-cars Masoud Darvish GanjiZihab SohbatzadehAzadeh Khosravi Original Research 18 August 2013 Pages: 551 - 559
Model calculations for the base-pairing specificity of mutagenic exocyclic DNA adduct 1,N 6-ethenoadenine Prabhat K. SahuVenkatesan SrinivasadesikanShyi-Long Lee Original Research 20 August 2013 Pages: 561 - 573
Fully and partially exohydrogenated Si80 fullerene cage: a DFT study Reza GhafouriMaryam AnafchehMansour Zahedi Original Research 21 August 2013 Pages: 575 - 581
Theoretical studies on the reactivity of mono-substituted imidazole ligands Alireza Najafi ChermahiniBehzad HosseinzadehAbbas Teimouri Original Research 21 August 2013 Pages: 583 - 592
Adsorption of isoniazid and pyrazinamide drug molecules onto nitrogen-doped single-wall carbon nanotubes: an ab initio study Nabanita SaikiaRamesh C. Deka Original Research 21 August 2013 Pages: 593 - 605
Theoretical study for the CH3C(O)(CH2)2OH + OH reaction Ang-yang Yu Original Research 21 August 2013 Pages: 607 - 615
Theoretical identification of the lowest energy structure of C70−n Si n , n = 1, 2, 6, 10, and 20 heterofullerenes Maryam AnafchehReza Ghafouri Original Research 21 August 2013 Pages: 617 - 623
Synthesis, redox properties, and basicity of substituted 1-aminoanthraquinones: spectroscopic, electrochemical, and computational studies in acetonitrile solutions D. ZarzeczańskaP. NiedziałkowskiT. Ossowski Original Research Open access 30 August 2013 Pages: 625 - 634
The potential energy surface of singlet cyclobutadiene and substituted analogs: a coupled-cluster study Hanying XuSvein SaeboCharles U. Pittman Jr. Original Research 06 October 2013 Pages: 635 - 648
Redox interactions between structurally different alkylresorcinols and iron(III) in aqueous media: frozen-solution 57Fe Mössbauer spectroscopic studies, redox kinetics and quantum chemical evaluation of the alkylresorcinol reactivities Alexander A. KamnevRoman L. DykmanErnő Kuzmann Original Research 08 November 2013 Pages: 649 - 657
CnH2nCl+ ion formation in electron impact MS conditions: a theoretical study Zoltán BenkőNoémi GöröcsJózsef Balla Original Research 22 November 2013 Pages: 659 - 665
Thermal racemization of spiropyrans: implication of substituent and solvent effects revealed by computational study Yinghong ShengJerzy Leszczynski Original Research 04 December 2013 Pages: 667 - 677
Topology of the electron density of multicenter bonding in the anion TCNE2 2− Lulu HuangLou Massa Original Research 05 December 2013 Pages: 679 - 682
Tautomerism, structure in solution and in the solid state of 1:9,5:10-anthradipyrazole Ibon AlkortaJosé Elguero Original Research 19 January 2014 Pages: 683 - 690
Transmission of electronic substituent effects through cage polycyclic alkanes: a computational study of diamantane derivatives based on structural variation Anna Rita CampanelliAldo Domenicano Original Research 12 February 2014 Pages: 691 - 698
