Water-assisted isomerization of the [H, C, N, O] system Jia CaoZhi Xiang WangFeng Fu Original Paper 05 March 2015 Article: 66
Does single-electron chalcogen bond exist? Some theoretical insights Mehdi D. EsrafiliFariba Mohammadian-Sabet Original Paper 03 March 2015 Article: 65
Studies of conformational changes of an arginine-binding protein from Thermotoga maritima in the presence and absence of ligand via molecular dynamics simulations with the coarse-grained UNRES force field Agnieszka G. LipskaAdam K. SieradzanAdam Liwo Original Paper 03 March 2015 Article: 64
Structural prediction of a novel laminarinase from the psychrophilic Glaciozyma antarctica PI12 and its temperature adaptation analysis Sepideh ParvizpourJafar RazmaraRosli Mohd Illias Original Paper 27 February 2015 Article: 63
A topical collection on the occasion of Tim Clark’s 65th birthday Harald LanigChristof M. JägerTatyana Shubina Editorial 27 February 2015 Article: 62
A comparative study of the chalcogen bond, halogen bond and hydrogen bond S⋯O/Cl/H formed between SHX and HOCl Yi FangAn Yong LiFei Yan Ma Original Paper 25 February 2015 Article: 61
Exploring σ-hole bonding in XH3Si···HMY (X=H, F, CN; M=Be, Mg; Y=H, F, CH3) complexes: a “tetrel-hydride” interaction Mehdi D. EsrafiliFariba Mohammadian-Sabet Original Paper 25 February 2015 Article: 60
A polar nature of benzoic acids extrusion from nitroalkyl benzoates: DFT mechanistic study Radomir JasińskiAgnieszka Kącka Original Paper Open access 25 February 2015 Article: 59
Effect of partial atomic charges on the calculated free energy of solvation of poly(vinyl alcohol) in selected solvents Abolfazl NoorjahanPhillip Choi Original Paper 25 February 2015 Article: 58
The DFT study on the reaction between benzaldehyde and 4-amine-4H-1,2,4-triazole and their derivatives as a source of stable hemiaminals and schiff bases. Effect of substitution and solvation on the reaction mechanism Slawomir BerskiAgnieszka J. GordonLeszek Zbigniew Ciunik Original Paper 21 February 2015 Article: 57
The structure of adsorbed cyclic chains Aleksander KuriataAndrzej Sikorski Original Paper 21 February 2015 Article: 56
Enantiomeric discrimination of chiral organic salts by chiral aza-15-crown-5 ether with C 1 symmetry: experimental and theoretical approaches Safak Özhan KocakayaYılmaz TurgutNecmettin Pirinççioglu Original Paper 21 February 2015 Article: 55
Analysis of degradation mechanism of disperse orange 25 in supercritical water oxidation using molecular dynamic simulations based on the reactive force field Jinli ZhangJintao GuJunjie Gu Original Paper 21 February 2015 Article: 54
On the intrinsic reactivity index for electrophilicity/nucleophilicity responses Eduardo ChamorroJunia Melin Original Paper 21 February 2015 Article: 53
Mathematical modeling and physical reality in noncovalent interactions Peter PolitzerJane S. MurrayTimothy Clark Original Paper 20 February 2015 Article: 52
Mechanical properties of chiral and achiral silicon carbide nanotubes under oxygen chemisorption R. AnsariM. MirnezhadM. Hosseinzadeh Original Paper 19 February 2015 Article: 51
Binding properties of SUMO-interacting motifs (SIMs) in yeast Christophe JardinAnselm H. C. HornHeinrich Sticht Original Paper 19 February 2015 Article: 50
On the origin of surface imposed anisotropic growth of salicylic and acetylsalicylic acids crystals during droplet evaporation Maciej PrzybyłekPiotr CysewskiMirosław Kobierski Original Paper Open access 19 February 2015 Article: 49
Electronic and optical properties of N-doped Bi2O3 polymorphs for visible light-induced photocatalysis Fang WangKun CaoYing Zhou Original Paper 19 February 2015 Article: 48
N–H⋯O versus O–H⋯O: density functional calculation and first principle molecular dynamics study on a quinoline-2-carboxamide N-oxide Aneta Jezierska Original Paper Open access 19 February 2015 Article: 47
A density functional theory study of hydrocarbon combustion and synthesis on Ni surfaces Abas MohsenzadehTobias RichardsKim Bolton Original Paper 18 February 2015 Article: 46
New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function Alejandro Morales-BayueloJulio Caballero Original Paper 17 February 2015 Article: 45
Theoretical study of stereoselectivity of the [1 + 2] cycloaddition reaction between (1S,3R,8S)-2,2-dichloro-3,7,7,10-tetramethyltricyclo[6,4,0,01.3]dodec-9-ene and dibromocarbene using density functional theory (DFT) B3LYP/6-31G*(d) Abdellah ZeroualAhmed BenharrefAbdeslam El Hajbi Original Paper 17 February 2015 Article: 44
Theoretical investigation of the asymmetric molecular harmonic emission and the attosecond pulse generation Li-Qiang FengHang Liu Original Paper 15 February 2015 Article: 43
Mono and digallium selenide clusters as potential superhalogens Neelum SeeburrunEdet F. ArchibongPonnadurai Ramasami Original Paper 13 February 2015 Article: 42
Performance of Møller-Plesset second-order perturbation theory and density functional theory in predicting the interaction between stannylenes and aromatic molecules Piotr MatczakSławomir Wojtulewski Original Paper Open access 13 February 2015 Article: 41
Ordered and layered structure of liquid nitromethane within a graphene bilayer: toward stabilization of energetic materials through nanoscale confinement Yingzhe LiuTao YuZhongxue Ge Original Paper 13 February 2015 Article: 40
Electronic transport properties of BN sheet on adsorption of ammonia (NH3) gas Anurag SrivastavaChetan BhatRanjeet Brajpuriya Original Paper 11 February 2015 Article: 39
Theoretical study of interactions between electron-deficient arenes and coinage metal anions Yishan ChenFan Wang Original Paper 08 February 2015 Article: 38
Homology modeling and molecular dynamics simulation of N-myristoyltransferase from Plasmodium falciparum: an insight into novel antimalarial drug design Paulomi PaulAbhishek ChowdhuryManabendra Dutta Choudhury Original Paper 07 February 2015 Article: 37