Comparative evaluation of NANO transport properties for DNA nucleobase based molecular junction devices Rajan VohraRavinder Singh Sawhney Original Paper 01 November 2018 Article: 330
Regioselectivity, stereoselectivity, and molecular mechanism of [3 + 2] cycloaddition reactions between 2-methyl-1-nitroprop-1-ene and (Z)-C-aryl-N-phenylnitrones: a DFT computational study Ewa DreslerAgnieszka Kącka-ZychRadomir Jasiński Original Paper Open access 30 October 2018 Article: 329
A theoretical study on the coordination behavior of some phosphoryl, carbonyl and sulfoxide derivatives in lanthanide complexation Khodayar GholivandMohammad KahnoujiMahdieh Hosseini Original Paper 29 October 2018 Article: 328
Combined QTAIM and ETS-NOCV investigation of the interactions in ClnM[PhB(NtBu)2] complexes with M = Si & Ge (n = 0), As & Sb (n = 1), Te & Po (n = 2) Salima LakehalAicha LakehalHenry Chermette Original Paper 29 October 2018 Article: 327
Noble gas inserted compounds of borazine and its derivative B3N3R6: structures and bonding Mei WenZhuo Zhe LiAn Yong Li Original Paper 27 October 2018 Article: 326
Molecular dynamics study of the influence of solvents on the structure and mechanical properties of poly(vinyl alcohol) gels Lixin ShiQiang Han Original Paper 27 October 2018 Article: 325
13C-1H coupling constants as a conformational tool for structural assignment of quinic and octulosonic acid Rabia HameedTanja van MourikAfsar Khan Original Paper Open access 26 October 2018 Article: 324
Estimation of the thermal and photochemical stabilities of pheromones F. N. TomilinA. S. FedorovV. G. Soukhovolsky Original Paper 24 October 2018 Article: 323
Cleavage of the β–O–4 bond in a lignin model compound using the acidic ionic liquid 1-H-3-methylimidazolium chloride as catalyst: a DFT mechanistic study Youtao ZhuZhe HanDongju Zhang Original Paper 24 October 2018 Article: 322
Binding of calcium cations with three different types of oxygen-based functional groups of superplasticizers studied by atomistic simulations Hongxia ZhaoYong YangJiaping Liu Original Paper 24 October 2018 Article: 321
Gas-phase reaction of benzo[a]anthracene with hydroxyl radical in the atmosphere: products, oxidation mechanism, and kinetics Juan DangQingzhu Zhang Original Paper 23 October 2018 Article: 320
The effect of DNA backbone on the triplet mechanism of UV-induced thymine-thymine (6–4) dimer formation Xingyong WangHaibo Yu Original Paper 23 October 2018 Article: 319
Pharmacophore and molecular dynamics based activity profiling of natural products for kinases involved in lung cancer Pankaj Kumar SinghOm Silakari Original Paper 20 October 2018 Article: 318
Can a temporary bond between dye and redox mediator increase the efficiency of p-type dye-sensitized solar cells? Stefan MerkerHarald KrautscheidStefan Zahn Original Paper 18 October 2018 Article: 317
Theoretical investigation of the mechanism for the reductive dehalogenation of methyl halides mediated by the CoI-based compounds cobalamin and cobaloxime Julio E. TeránCesar H. ZambranoF. J. Torres Original Paper 18 October 2018 Article: 316
Insight into the gas phase dissociation of CF3CH2I and its reactions with H and OH by first principles Shaan AmeerMonika TomarVinay Gupta Original Paper 17 October 2018 Article: 315
Pharmacophore modeling, docking and molecular dynamics to identify Leishmania major farnesyl pyrophosphate synthase inhibitors Larissa de Mattos OliveiraJanay Stefany Carneiro AraújoManoelito Coelho dos Santos Junior Original Paper 16 October 2018 Article: 314
Application of molecular dynamics simulations to design a dual-purpose oligopeptide linker sequence for fusion proteins Ehsan RezaieMozafar MohammadiSajjad Ahrari Original Paper 15 October 2018 Article: 313
A structural DFT study of MM, GG, MG, and GM alginic acid disaccharides and reactivity of the MG metallic complexes Lahcène BekriMourad Zouaoui-RabahMajda Sekkal Rahal Original Paper 10 October 2018 Article: 312
On the best partitioning of the density functional energy Mel Levy Essay 10 October 2018 Article: 311
Density functional theory studies on a non-covalent interaction system: hydrogen-bonded dimers of zoledronate Qingzhu LiuKe LiLing Qiu Original Paper 09 October 2018 Article: 310
Theoretical investigation of the regioselective ring opening of 2-methylaziridine. Lewis acid effect Emna CherniKhaled EssalahSameh Ayadi Original Paper 09 October 2018 Article: 309
Sensor applications of polypyrrole for oxynitrogen analytes: a DFT study Fatima WasimNaveen KosarKhurshid Ayub Original Paper 05 October 2018 Article: 308
Improvement in hydrogen binding ability of closo-dicarboranes via functionalization and designing of extended frameworks Sudip PanLili ZhaoGabriel Merino Original Paper 05 October 2018 Article: 307
Zintl superalkalis as building blocks of supersalts G. Naaresh ReddyA. Vijay KumarSantanab Giri Original Paper 05 October 2018 Article: 306