Antioxidant activity of flavonoids: a QSAR modeling using Fukui indices descriptors Houria DjeradiAli RahmouniAbdelkrim Cheriti Original Paper 14 October 2014 Article: 2476
Theoretical investigation on mechanism and kinetics of the Cl-initiated hydrogen abstraction reactions of ethyl trifluoroacetate at 298 K Bhupesh Kumar MishraHari Ji SinghLaxmi Tiwari Original Paper 11 October 2014 Article: 2475
Mechanistic aspects of superacid mediated condensation of polyphenols with ketones. Implications for polymer synthesis Gustavo LópezOlivia H. CruzSerguei Fomine Original Paper 09 October 2014 Article: 2474
Hydration gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics Aude MarjolinChristophe GourlaouenJean-Pierre Dognon Original Paper 09 October 2014 Article: 2471
Molecular modeling and simulation of the human eNOS reductase domain, an enzyme involved in the release of vascular nitric oxide N. T. DevikaPrakash AmreshB. M. Jaffar Ali Original Paper 07 October 2014 Article: 2470
Multiscale molecular dynamics simulations of sodium dodecyl sulfate micelles: from coarse-grained to all-atom resolution Guillaume RousselCatherine MichauxEric A. Perpète Original Paper 10 October 2014 Article: 2469
Separation of a heavy metal from water through a membrane containing boron nitride nanotubes: molecular dynamics simulations Jafar AzamatAlireza KhataeeSang Woo Joo Original Paper 01 October 2014 Article: 2468
Density functional study of molecular nitrogen adsorption on gold-copper and gold-silver binary clusters Shuang ZhaoXinZhe TianJianJi Wang Original Paper 07 October 2014 Article: 2467
Reaction of Np atom with H2O in the gas phase: reaction mechanisms and ab initio molecular dynamics study Peng LiWenxia NiuHongyan Wang Original Paper 07 October 2014 Article: 2466
Why strategies to control Leishmania spp. multiplication based on the use of proteinase inhibitors should consider multiple targets and not only a single enzyme Carlos Roberto AlvesBernardo Acácio Santini PereiraFranklin Souza da Silva Short Comment 09 October 2014 Article: 2465
Triptan partition in model membranes Irene WoodMónica Pickholz Original Paper 24 September 2014 Article: 2463
The effect of HNS on the reinforcement of TNT crystal: a molecular simulation study Wen QianYuanjie ShuQing Ma Original Paper 20 September 2014 Article: 2461
Theoretical investigations on charge-transfer properties of pentacenequinone derivatives as n-type organic semiconductors Jun YinYong HuXue-Hai Ju Original Paper 16 September 2014 Article: 2460
Structural characteristics of liquid nitromethane at the nanoscale confinement in carbon nanotubes Yingzhe LiuWeipeng LaiYing Kang Original Paper 18 September 2014 Article: 2459
Interplay between halogen and chalcogen bonding in the XCl∙∙∙OCS∙∙∙NH3 (X = F, OH, NC, CN, and FCC) complex Qiang Zhao Original Paper 20 September 2014 Article: 2458
Theoretical study on the tautomerization of 1,5-diaminotetrazole (DAT) Piao HeJian-Guo ZhangShao-Wen Zhang Original Paper 21 September 2014 Article: 2457
Utilization of theoretical studies of the imprinting ratio to guide experimental research into the molecular imprinted polymers formed using enrofloxacin and methacrylic acid Junbo LiuZhengqiang DaiRuifa Jin Original Paper 18 September 2014 Article: 2456
Bonding analysis of the donor–acceptor sandwiches CpE–MCp (E = B, Al, Ga; M = Li, Na, K; Cp = η 5-C5H5) Suhong HuoDecheng MengXiaoyan Li Original Paper 17 September 2014 Article: 2455
Oxygen reduction reaction on Cu-doped Ag cluster for fuel-cell cathode Wenqiang MaFuyi ChenXiaoqiang Wu Original Paper 17 September 2014 Article: 2454
On the electron affinity of cytosine in bulk water and at hydrophobic aqueous interfaces Esteban Vöhringer-MartinezCiro DörnerBernd Abel Original Paper 10 October 2014 Article: 2453
Hybrid coarse-grained/atomistic model of “chitosan + carbon nanostructures” composites Elena L. KossovichIrina V. KirillovaSvetlana A. Apshtein Original Paper 14 October 2014 Article: 2452
Novel theoretically designed HIV-1 non-nucleoside reverse transcriptase inhibitors derived from nevirapine Jinfeng LiuXiao HeJohn Z. H. Zhang Original Paper 20 September 2014 Article: 2451
Analysis of the structure and dynamics of human serum albumin T. R. Cuya Guizado Original Paper 21 September 2014 Article: 2450
Combined docking, molecular dynamics simulations and spectroscopic studies for the rational design of a dipeptide ligand for affinity chromatography separation of human serum albumin Elham AghaeeJahan B. GhasemiSaeed Balalaie Original Paper 16 September 2014 Article: 2446
A post-HF study on the interaction of iodine with small polyaromatic hydrocarbons Berkay SütayMine YurtseverErsin Yurtsever Original Paper 16 September 2014 Article: 2445
Probing the electronic structures and properties of neutral and charged arsenic sulfides [As n S2 (−1,0,+1), n = 1–6] with Gaussian-3 theory Liyuan HouJucai YangHongmei Ning Original Paper 16 September 2014 Article: 2443
Theoretical study of polaron binding energy in conformationally disrupted oligosilanes Barbora HanulikovaIvo Kuritka Original Paper 24 September 2014 Article: 2442
Thermal decomposition of solid phase nitromethane under various heating rates and target temperatures based on ab initio molecular dynamics simulations Kai XuDong-Qing WeiGuang-Fu Ji Original Paper 20 September 2014 Article: 2438
Injection, transport, absorption and phosphorescence properties of a series of platinum (II) complexes with N-heterocyclic carbenes: a DFT and time-dependent DFT study Leijiao LiXiaojuan LiuHongjie Zhang Original Paper 17 September 2014 Article: 2437
Bonding analysis of telluroketones H2A = Te (A = C, Si, Ge) Naziah B. JaufeerallyPonnadurai RamasamiGernot Frenking Original Paper 21 September 2014 Article: 2433
Application of 4D-QSAR studies to a series of benzothiophene analogs Giovana Baptista CaldasTeodorico C. RamalhoElaine F. F. da Cunha Original Paper 16 September 2014 Article: 2420