Thermochemical and kinetics studies of the CH3SH+S (3P) hydrogen abstraction and insertion reactions Daniely V. V. CardosoLeonardo A. CunhaFrancisco B. C. Machado Original Paper 10 September 2014 Article: 2449
Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction B. PascucciG. S. OteroM. M. Branda Original Paper 11 September 2014 Article: 2448
Molecular simulation of Tyr105 phosphorylated pyruvate kinase M2 to understand its structure and dynamics Ponnusamy KalaiarasanNaidu SubbaraoRameshwar NK Bamezai Original Paper 11 September 2014 Article: 2447
Theoretical investigation on the atmospheric fate of CF3C(O)OCH2O radical: alpha-ester rearrangement vs oxidation at 298 K Bhupesh Kumar Mishra Original Paper 11 September 2014 Article: 2444
Quantum chemical studies on three novel 1,2,4-triazole N-oxides as potential insensitive high explosives Qiong WuWeihua ZhuHeming Xiao Original Paper 12 September 2014 Article: 2441
Double coned inverse sandwich complexes [M-(η4-C4H4)-M′] of Gr-IA and Gr-IIA Metals: theoretical study of electronic of structure and second hyperpolarizability Kaushik HatuaPrasanta K. Nandi Original Paper 09 September 2014 Article: 2440
Theoretical investigation on the selective detection of SO2 molecule by AlN nanosheets Somayeh. F. RastegarNasser L. HadipourHamed Soleymanabadi Original Paper 09 September 2014 Article: 2439
Substituent effects on cooperativity of pnicogen bonds Mehdi D. EsrafiliMojhgan GhanbariFariba Mohammadian-Sabet Original Paper 07 September 2014 Article: 2436
The reaction mechanisms and kinetics of CF3CHFOCH3 and CHF2CHFOCF3 with atomic chlorine: a computational study Fang-Yu LiuZheng-Wen LongBo Long Original Paper 10 September 2014 Article: 2435
Theoretical study of structure and stability of small gadolinium carboxylate complexes in liquid scintillator solvents Pin-Wen Huang Original Paper 10 September 2014 Article: 2434
Retraction Note: An atomistic-based chemophysical environment for evaluating asphalt oxidation and antioxidants Tongyan PanLu SunQifeng Yu Retraction Note 04 September 2014 Article: 2432
DFT study of the per-6-amino-β-cyclodextrin as catalyst in synthesis of 2-aryl-2,3-dihydro-4-quinolones Yali WanXueye WangNa Liu Original Paper 20 August 2014 Article: 2431
Study of the chelating properties of Ge(OH)2 functionality as metal binding group for Zn2+ cation in simplified protease-like environments: a DFT analysis Pilar Gema Rodríguez OrtegaManuel MontejoJuan Jesús López González Original Paper 22 August 2014 Article: 2430
Construction and conformational behavior of peptoids with cis-amide bond geometry: design of a peptoid with alternate φ, ψ values of inverse PP-II/PP-II and PP-I structures Fateh Singh NandelRadhika Rani JaswalMohd Shafique Original Paper 31 August 2014 Article: 2429
Rational design of carbonitrile-carboxaldehyde cation receptor models: probing the nature of the heteroatom–metal interaction Ahmad Nazmi RosliMaizathul Akmam Abu BakarPei Meng Woi Original Paper 23 August 2014 Article: 2428
B2(BO)6 0/- and B2(BS) 6 0/- doubly bridged structures containing BO or BS as ligands Da-Zhi LiSi-Dian Li Original Paper 27 August 2014 Article: 2427
Accuracy of density functionals in the description of dispersion interactions and IR spectra of phosphates and phosphorylated compounds Ashwani SharmaGilles OhanessianCarine Clavaguéra Original Paper 22 August 2014 Article: 2426
Evidence of a long C-C attractive interaction in cerussite mineral: QTAIM and ELF analyses Isaac VidalAntonio Sánchez Navas Original Paper 17 August 2014 Article: 2425
Investigations into the nature of halogen- and hydrogen-bonding interactions of some heteroaromatic rings with dichlorine monoxide Junyong Wu Original Paper 19 August 2014 Article: 2424
Effect of electric field on the microcosmic properties of cation compound containing 2,2,6,6-tetramethyl-1-piperidinyloxy and imidazole unit Shu-Cai MaoGuo-Qiang YinKang-Cheng Zheng Original Paper 22 August 2014 Article: 2423
An assessment to evaluate the validity of different methods for the description of some corrosion inhibitors M. M. AboelngaM. K. AwadM. R. Mustafa Original Paper 28 August 2014 Article: 2422
Growth analysis of sodium-potassium alloy clusters from 7 to 55 atoms through a genetic algorithm approach M. X. SilvaB. R. L. GalvãoJ. C. Belchior Original Paper 12 September 2014 Article: 2421
Theoretical investigation of the mechanisms and dynamics of the reaction CHF2OCF2CHFCl+Cl Fengyang BaiYanqiu SunXiumei Pan Original Paper 17 August 2014 Article: 2419
Core-dependent and ligand-dependent relativistic corrections to the nuclear magnetic shieldings in MH4−n Y n (n = 0–4; M = Si, Ge, Sn, and Y = H, F, Cl, Br, I) model compounds Alejandro F. MaldonadoGustavo A. AucarJuan I. Melo Original Paper 09 September 2014 Article: 2417
Accesses to electronic structures and the excited states of blue luminescent copper(I) complexes containing N-heterocyclic carbene ligands: a DFT/TDDFT exploitation Qiang LiFeng ZhaoYibo Wang Original Paper 16 August 2014 Article: 2416
The Effect of the different spin multiplicity on nonlinear optical properties of lithium decahydroborate dimers Yong LiHong-Liang XuZhong-Min Su Original Paper 13 September 2014 Article: 2415
Computational investigation of interaction of polypyrrole on the surface of single-walled carbon nanotube Manoj K. ShuklaVeera BodduFrances Hill Original Paper 17 August 2014 Article: 2414
Structural and dynamical properties of Li+-dibenzo-18-crown-6(DB18C6) complex in pure solvents and at the aqueous-organic interface Pooja SahuSk. M. AliJayant K. Singh Original Paper 17 August 2014 Article: 2413
Theoretical study on the chemical mechanism of enoyl-CoA hydratase and the form of inhibitor binding Xiaobin CuiRongxing HeMing Li Original Paper 02 September 2014 Article: 2411
Polarizability of neutral copper clusters Pablo JaqueAlejandro Toro–Labbé Original Paper 23 August 2014 Article: 2410
Mechanism of the palladium-catalyzed hydrothiolation of alkynes to thioethers: a DFT study Xing-hui ZhangZhi-yuan GengShan-shan Li Original Paper 20 August 2014 Article: 2409
Molecular modeling in dioxane methanol interaction Dipti SharmaSagarika SahooBijay K. Mishra Original Paper 16 August 2014 Article: 2408
Structural basis of valmerins as dual inhibitors of GSK3β/CDK5 Xiaolong LiXiaowei WangShaoyong Lu Original Paper 21 August 2014 Article: 2407
Theoretical study of the hydrogen bonding and infrared spectroscopy in the cis-vacant polymorph of dioctahedral 2:1 phyllosilicates Elizabeth Escamilla-RoaAlfonso Hernández-LagunaC. Ignacio Sainz-Díaz Original Paper 22 August 2014 Article: 2404
A computational study of hydrogen bonds in intermolecular systems of high complexity: arachno-pentaborane(11)···Y with Y = O2 and N2 Abedin ZabardastiHamid GoudarziafsharBoaz G. Oliveira Original Paper 15 August 2014 Article: 2403
Theoretical study on the influence of the Mg2+ and Al3+ octahedral cations on the vibrational spectra of the hydroxy groups of dioctahedral 2:1 phyllosilicate models N. Hernández-HaroJ. Ortega-CastroA. Hernández-Laguna Original Paper 03 September 2014 Article: 2402
Labelling Herceptin with a novel oxaliplatin derivative: a computational approach towards the selective drug delivery José P. Cerón-CarrascoJavier CerezoHoracio Pérez-Sánchez Original Paper 23 August 2014 Article: 2401
Molecular dynamics comparison of E. coli WrbA apoprotein and holoprotein David RehaBalasubramanian HarishRüdiger Ettrich Original Paper 26 August 2014 Article: 2400
Conformational analysis of glutamic acid: a density functional approach using implicit continuum solvent model Başak TuranCenk Selçuki Original Paper 19 August 2014 Article: 2396
Accurate calculation of the ionization energies of the chlorine lone pairs in 1,1,1-trifluoro-2-chloroethane (HCFC-133a) Gessenildo Pereira RodriguesJuracy Régis Lucena Jr.Silmar Andrade do Monte Original Paper 19 August 2014 Article: 2393
Alkyl substituent effect on density, viscosity and chemical behavior of 1-alkyl-3-methylimidazolium chloride Lourdes del OlmoIsabel Lage-EstebanezJosé M. García de la Vega Original Paper 23 August 2014 Article: 2392
Quantum dynamics study of H + DBr and D + HBr reaction Ai Jie ZhangJianFeng JiaGuo Zhong He Original Paper 15 August 2014 Article: 2367
The mechanism of Menshutkin reaction in gas and solvent phases from the perspective of reaction electronic flux Santanab GiriRicardo Inostroza-RiveraAlejandro Toro-Labbé Original Paper 19 August 2014 Article: 2353