Trivalent cations switch the selectivity in nanopores Alberto G. AlbesaMatías RaftiJosé L. Vicente Original Paper 24 January 2013 Pages: 2183 - 2188
Theoretical study on rate constants for the reactions of CF3CH2NH2 (TFEA) with the hydroxyl radical at 298 K and atmospheric pressure Bhupesh Kumar MishraArup Kumar ChakrabarttyRamesh Chandra Deka Original Paper 25 January 2013 Pages: 2189 - 2195
Sensing behavior of Al-rich AlN nanotube toward hydrogen cyanide Javad BeheshtianAli Ahmadi PeyghanZargham Bagheri Original Paper 26 January 2013 Pages: 2197 - 2203
Dinitroamino benzene derivatives: a class new potential high energy density compounds Qiang Cao Original Paper 29 January 2013 Pages: 2205 - 2210
Theoretical study on the functionalization of BC2N nanotube with amino groups Javad BeheshtianAli Ahmadi Peyghan Original Paper 30 January 2013 Pages: 2211 - 2216
Density functional theory studies on hydroxylamine mechanism of cyclohexanone ammoximation on titanium silicalite-1 catalyst Chang Qing ChuHai Tao ZhaoFeng Xin Original Paper 31 January 2013 Pages: 2217 - 2224
Theoretical investigation of Co(0)-catalyzed intramolecular hydroacylation of 4-pentenal Qingxi MengFen WangMing Li Original Paper 31 January 2013 Pages: 2225 - 2234
Computational studies on polynitropurines as potential high energy density materials Ting YanWei-Jie ChiHai-Shun Wu Original Paper 01 February 2013 Pages: 2235 - 2242
Calculation of the Raman frequencies as a function of pressure in the solid phases II and III (III’) of benzene Hamit YurtsevenÖzlem Tarı Original Paper 01 February 2013 Pages: 2243 - 2248
DFT comparison of the OH-initiated degradation mechanisms for five chlorophenoxy herbicides Xiaohua RenYoumin SunZhaojie Cui Original Paper 01 February 2013 Pages: 2249 - 2263
Molecular dynamics study of hell’s gate globin I (HGbI) from a methanotrophic extremophile: oxygen migration through a large cavity E. Irene NewhouseJames S. NewhouseMaqsudul Alam Original Paper 02 February 2013 Pages: 2265 - 2271
Optical properties of GaAs nanocrystals: influence of an electric field Masoud Bezi Javan Original Paper 03 February 2013 Pages: 2273 - 2283
A DFT method for the study of the antioxidant action mechanism of resveratrol derivatives Ali BenayahoumHabiba Amira-GuebailiaOmar Houache Original Paper 03 February 2013 Pages: 2285 - 2298
Excited-state relaxation paths of oxo/hydroxy and N9H/N7H tautomers of guanine: a CC2 theoretical study Vassil B. Delchev Original Paper 06 February 2013 Pages: 2299 - 2308
Density functional studies of the stepwise substitution of pyrrole, furan, and thiophene with BCO Xiao-Fang QinFeng WangHai-Shun Wu Original Paper 07 February 2013 Pages: 2309 - 2315
A computational approach to design energetic ionic liquids Hari Ji SinghUttama Mukherjee Original Paper 08 February 2013 Pages: 2317 - 2327
Comparative studies for evaluation of CO2 fixation in the cavity of the Rubisco enzyme using QM, QM/MM and linear-scaling DFT methods Morad M. El-HendawyNiall J. EnglishDamian A. Mooney Original Paper 08 February 2013 Pages: 2329 - 2334
First-principles simulations of the chemical functionalization of (5,5) boron nitride nanotubes Ernesto Chigo AnotaGregorio H. Cocoletzi Original Paper 09 February 2013 Pages: 2335 - 2341
Stabilization of gold nanowires inside nanoaggregates of cyclo[8]thiophene, cyclo[8]selenophene, and cyclo[8]tellurophene: a theoretical study Xiaomin HuangSerguei Fomine Original Paper 09 February 2013 Pages: 2343 - 2353
Assessing the accuracy of the general AMBER force field for 2,2,2-trifluoroethanol as solvent Xiangyu JiaJohn Z.H. ZhangYe Mei Original Paper 10 February 2013 Pages: 2355 - 2361
Parametrization scheme with accuracy and transferability for tight-binding electronic structure calculations with extended Hückel approximation and molecular dynamics simulations Shinya NishinoTakeo Fujiwara Original Paper 12 February 2013 Pages: 2363 - 2373
A comparative study on carbon, boron-nitride, boron-phosphide and silicon-carbide nanotubes based on surface electrostatic potentials and average local ionization energies Mehdi D. EsrafiliHadi Behzadi Original Paper 14 February 2013 Pages: 2375 - 2382
Theoretical study about the 5-azido-1H-tetrazole and its ion salts Kun WangJianguo ZhangTonglai Zhang Original Paper 15 February 2013 Pages: 2383 - 2389
Molecular dynamics simulation on miscibility of trans-1,4,5,8-tetranitro-1,4,5,8 -tetraazadecalin (TNAD) with some propellants Li Xiao-HongZhao Feng-QiJu Xue-Hai Original Paper 15 February 2013 Pages: 2391 - 2397
Prodrugs for masking bitter taste of antibacterial drugs—a computational approach Rafik Karaman Original Paper 19 February 2013 Pages: 2399 - 2412
Theoretical studies on the thermodynamic properties, densities, detonation properties, and pyrolysis mechanisms of trinitromethyl-substituted aminotetrazole compounds He LinPeng-Yuan ChenHong-Zhen Li Original Paper 19 February 2013 Pages: 2413 - 2422
Acylglucuronide in alkaline conditions: migration vs. hydrolysis Florent Di MeoMichele SteelPatrick Trouillas Original Paper 19 February 2013 Pages: 2423 - 2432
Theoretical study on the structures and properties of mixtures of urea and choline chloride Hui SunYan LiGuohui Li Original Paper 23 February 2013 Pages: 2433 - 2441
Studies on structures and electron affinities of the simplest alkyl dithio radicals and their anions with gaussian-3 theory and density functional theory Aifang GaoHongli DuHuiyi Pei Original Paper 23 February 2013 Pages: 2443 - 2449
Adsorption and decomposition mechanism of hexogen (RDX) on Al(111) surface by periodic DFT calculations Cai-Chao YeFeng-Qi ZhaoXue-Hai Ju Original Paper 24 February 2013 Pages: 2451 - 2458
Energetics of liposomes encapsulating silica nanoparticles Duangkamon BaowanHenrike PeuschelVolkhard Helms Original Paper 24 February 2013 Pages: 2459 - 2472
A temperature–concentration (T–X) phase diagram calculated using the mean field theory for liquid crystals Hamit YurtsevenSelami SalihogluHuseyin Karacali Original Paper 24 February 2013 Pages: 2473 - 2483
Electronic structures of bisnoradamantenyl and bisnoradamantanyl dications and related species Caio L. FirmeTamires F. da CostaPierre M. Esteves Original Paper 28 February 2013 Pages: 2485 - 2497
A comparative theoretical investigation into the strength of the trigger-bond in the Na+, Mg2+ and HF complexes involving the nitro group of R–NO2 (R = –CH3, –NH2 and –OCH3) or the C = C bond of (E)-O2N–CH = CH–NO2 Lin ZhangFu-de RenJian-feng Gao Original Paper 28 February 2013 Pages: 2499 - 2507
Investigation by MD simulation of the key residues related to substrate-binding and heme-release in human ferrochelatase Yaxue WangJingheng WuYong Shen Original Paper 28 February 2013 Pages: 2509 - 2518
Why tazobactam and sulbactam have different intermediates population with SHV-1 β-lactamase: a molecular dynamics study Rui LiYeng-Tseng WangCheng-Lung Chen Original Paper 01 March 2013 Pages: 2519 - 2524
Effects of water content on the tetrahedral intermediate of chymotrypsin - trifluoromethylketone in polar and non-polar media: observations from molecular dynamics simulation Xue TianLin JiangXuemei Pu Original Paper 01 March 2013 Pages: 2525 - 2538
A DFT study of tautomers of 3-amino-1-nitroso-4-nitrotriazol-5-one-2-oxide Pasupala RaviSurya P. Tewari Original Paper 02 March 2013 Pages: 2539 - 2547
Natural bond orbital, nuclear magnetic resonance analysis and hybrid-density functional theory study of σ-aromaticity in Al2F6, Al2Cl6, Al2Br6 and Al2I6 Davood Nori-SharghHooriye YahyaeiHakan Kayi Original Paper 02 March 2013 Pages: 2549 - 2557
Insights into the strength and nature of carbene···halogen bond interactions: a theoretical perspective Mehdi D. EsrafiliNafiseh Mohammadirad Original Paper 02 March 2013 Pages: 2559 - 2566
Conformational analysis of alternariol on the quantum level Olga ScharkoiKonstantin FackeldeyDavid Siegel Original Paper 06 March 2013 Pages: 2567 - 2572
Global and local chemical reactivities of mutagen X and simple derivatives Elizabeth RinconFrancisco ZuloagaEduardo Chamorro Original Paper 06 March 2013 Pages: 2573 - 2582
Theoretical study of the thermodynamic and burning properties of oxygen-rich hydrazine derivatives—green and powerful oxidants for energetic materials Peng Cheng WangZhou Shuo ZhuMing Lu Original Paper 12 March 2013 Pages: 2583 - 2591
PM6 study of free radical scavenging mechanisms of flavonoids: why does O–H bond dissociation enthalpy effectively represent free radical scavenging activity? Dragan AmićVišnja StepanićJasmina M. Dimitrić Marković Original Paper 12 March 2013 Pages: 2593 - 2603
An implementation of hydrophobic force in implicit solvent molecular dynamics simulation for packed proteins Li L. DuanTong ZhuJohn Z. H. Zhang Original Paper 12 March 2013 Pages: 2605 - 2612
Structure of dipeptides having N-terminal selenocysteine residues: a DFT study in gas and aqueous phase Shilpi MandalGunajyoti Das Original Paper 15 March 2013 Pages: 2613 - 2623
The substitution reaction of (CNC)Fe−2N2 with CO Hongyan LiuShuangshuang LiuXiang Zhang Original Paper 17 March 2013 Pages: 2625 - 2633
Molecular dynamic simulations give insight into the mechanism of binding between 2-aminothiazole inhibitors and CDK5 Wei WangXiaoning CaoYongliang Gu Original Paper 23 March 2013 Pages: 2635 - 2645
Influence of C-terminal tail deletion on structure and stability of hyperthermophile Sulfolobus tokodaii RNase HI Lin ChenJi-Long ZhangChia-Chung Sun Original Paper 26 March 2013 Pages: 2647 - 2656
Electronic structure and properties of neutral, anionic and cationic silicon–nitrogen nanoclusters Muneerah M. Al MogrenAdel A. El-AzharyMajdi Hochlaf Original Paper 26 March 2013 Pages: 2657 - 2668