Molecular structure and bonding character of mono and divalent metal cations (Li+, Na+, K+, Be2+, Mg2+, and Ca2+) with substituted benzene derivatives: AIM, NBO, and NMR analyses Azadeh KhanmohammadiHeidar RaissiLila Hokmabadi Original Research 20 February 2014 Pages: 1327 - 1342
Theoretical investigation on mechanism of asymmetric Michael addition of trans-1-nitro-2-phenylethylene to 2-methylpropionaldehyde catalyzed by a Cinchona alkaloid-derived primary amine Haiyang JiangHuanyu ZhaoXuri Huang Original Research 25 February 2014 Pages: 1343 - 1357
A comprehensive theoretical study of tautomeric and conformeric preferences, intramolecular hydrogen bonding, and π-electron delocalization in β-selenoaminoacrolein with its thio and oxo analogs A. NowrooziS. SarhadiniaE. Nakhaei Original Research 28 February 2014 Pages: 1359 - 1368
Thermodynamics investigation of the gas-phase reactions in the chemical vapor deposition of silicon borides with BCl3–SiCl4–H2 precursors Haitao RenLitong ZhangHui Li Original Research 01 March 2014 Pages: 1369 - 1384
Syntheses and structural studies of hexa- and pentacoordinated Zn complexes derived from 2-(aminomethyl)benzimidazole and water Elidia Gutiérrez-SanjuanMargarita TlahuextlAntonio R. Tapia-Benavides Original Research 04 March 2014 Pages: 1385 - 1393
DFT study on the isomerization in vitamin B6 Younes ValadbeigiHossein FarrokhpourMahmoud Tabrizchi Original Research 14 March 2014 Pages: 1395 - 1404
Mechanistic and kinetic study on the ozonolysis of 2,4-hexadienedial Li ZhongYa GaoShujin Li Original Research 19 March 2014 Pages: 1405 - 1414
Exploring the correlation between the π-electron delocalization and intramolecular hydrogen bond in malonaldehyde derivatives; a quantum chemical study Alireza NowrooziEbrahim NakhaeiEhsan Masumian Original Research 21 March 2014 Pages: 1415 - 1422
Molecular simulation of model sulfated polysaccharides of low molecular weight from Ganoderma lucidum and their interaction with human serum albumin Jie ShenHaijun WangYongmei Xia Review Article 23 March 2014 Pages: 1423 - 1435
First-principles investigation of the electronic and field emission properties of C-doped ZnO nanotube Davood FarmanzadehLeila Tabari Original Research 23 March 2014 Pages: 1437 - 1442
Drug-dendrimer supramolecular complexation studied from molecular dynamics simulations and NMR spectroscopy Pabla A. BarraLuis F. BarrazaJoel B. Alderete Original Research 25 March 2014 Pages: 1443 - 1455
N2O reduction over hexagonal BN nanosheet: effects of Stone–Wales defect and carbon pair doping Morteza Moradi Original Research 27 March 2014 Pages: 1457 - 1463
MP2 study on the hydrogen-bonding interaction between 5-fluorouracil and DNA bases: A,C,G,T Zai Ming QiuGai Ling WangDaNian Hou Original Research 28 March 2014 Pages: 1465 - 1474
Theoretical investigation of the atmospheric chemistry of methyl difluoroacetate: reaction with Cl atoms and fate of alkoxy radical at 298 K Ramesh Chandra DekaBhupesh Kumar Mishra Original Research 28 March 2014 Pages: 1475 - 1482
One-pot microwave-assisted solvent-free synthesis, theoretical and experimental studies on barrier rotation of C–N bond of N-alkenyl-1,2,3-triazoles Maryam MalekdarAvat Arman TaherpourKambiz Larijani Original Research 29 March 2014 Pages: 1483 - 1493
Direct ab initio dynamics calculations of thermal rate constants for the CH4 + O2 = CH3 + HO2 reaction Tam V.-T. MaiMinh v. DuongArtur Ratkiewicz Original Research Open access 04 April 2014 Pages: 1495 - 1503
Adsorption of hydrogen peroxide on functionalized mesoporous silica surfaces Dawid LewandowskiDawid BajerleinGrzegorz Schroeder Original Research Open access 08 April 2014 Pages: 1505 - 1512
Novel dihydrate formation in p-nitrophenylglyoxal Jeffrey A. OrvisMichael O. HurstRyan C. Fortenberry Original Research 19 April 2014 Pages: 1513 - 1520
Wavefunction and reactivity study of benzo[a]pyrene diol epoxide and its enantiomeric forms Tian LuSergio Manzetti Original Research 24 April 2014 Pages: 1521 - 1533
Experimental and theoretical evidence suggests carbamate intermediates play a key role in CO2 sequestration catalysed by sterically hindered amines Phil Jackson Original Research 24 April 2014 Pages: 1535 - 1546
Investigation of topology of intermolecular interactions in the benzene–acetylene co-crystal by different theoretical methods Oleg V. ShishkinRoman I. ZubatyukRoland Boese Original Research 01 May 2014 Pages: 1547 - 1552
Cation···π interactions: QTAIM and NBO studies on the interaction of alkali metal cations with heteroaromatic rings Cuicui LiuYanli ZengXueying Zhang Original Research 01 May 2014 Pages: 1553 - 1561
Influence of Se and Zn substitution on the electronic transport on a CdTe nanotube-based molecular device: a first-principles study R. Chandiramouli Original Research 01 May 2014 Pages: 1563 - 1572
Relative molar responses of some compounds containing oxygen and nitrogen in GC–MS Noémi GöröcsJudit MátyásiJózsef Balla Original Research 01 May 2014 Pages: 1573 - 1579
Interplay of thermochemistry and structural chemistry, the journal (volume 24, 2013, issues 3–4) and the discipline Maja Ponikvar-SvetDiana N. ZeigerJoel F. Liebman Review Article 28 August 2014 Pages: 1581 - 1592
Isidor Fankuchen (1904–1964): more than memories of a master measurer of molecules and materials Joel F. Liebman Review Article 14 May 2014 Pages: 1593 - 1595
