On the electron flow sequence driving the hydrometallation of acetylene by lithium hydride Eduardo ChamorroMario Duque-NoreñaPatricia Pérez Original Paper 03 October 2018 Article: 305
Theoretical design of novel energetic salts derived from bicyclo-HMX Cong ZhangFeng-Qi ZhaoXue-Hai Ju Original Paper 02 October 2018 Article: 304
Interactions of cantharidin-like inhibitors with human protein phosphatase-5 in a Mg2+ system: molecular dynamics and quantum calculations Letícia C. AssisAlexandre A. de CastroTeodorico Castro Ramalho Original Paper 02 October 2018 Article: 303
Bergenin: a computationally proven promising scaffold for novel galectin-3 inhibitors Ranga Srinath JayakodyPrageeth WijewardhaneShehani Perera Original Paper 02 October 2018 Article: 302
Structure, electronic properties, and NBO and TD-DFT analyses of nickel(II), zinc(II), and palladium(II) complexes based on Schiff-base ligands Amina GuelaiHouari BrahimSefia Brahim Original Paper 01 October 2018 Article: 301
Hyperconjugation enhances electrophilic addition to monocyclic monoterpenes: a Fukui function perspective Jorge A. Amador-BalderasRamsés E. RamírezArlette Richaud Original Paper 29 September 2018 Article: 300
A new comparison theorem on Hellmann potential K. D. SenDebjit Mandal Original Paper 28 September 2018 Article: 299
Theoretical investigation into the cooperativity effect between the intermolecular π∙π and H-bonding interactions in the curcumin∙cytosine∙H2O system Jie PanDuan-lin CaoLu Yang Original Paper 28 September 2018 Article: 298
Catalytic mechanism of type C sialidase from Streptococcus pneumoniae: from covalent intermediate to final product Jing XiongChunchun ZhangDingguo Xu Original Paper 26 September 2018 Article: 297
Cage-like B40C30, B40C40, and B40C50: high-symmetry heterofullerenes isovalent with C60, C70, and C80 Miao YanXin-Xin TianSi-Dian Li Original Paper 25 September 2018 Article: 296
Effects of different dopant elements on structures, electronic properties, and sensitivity characteristics of nitromethane Mi ZhongHan QinBin Tang Original Paper 25 September 2018 Article: 295
Theoretical rate constant of methane oxidation from the conventional transition-state theory Claudia ArandaArlette RichaudArmando Domínguez Original Paper 25 September 2018 Article: 294
Morphology dependent optical response tuning in planar square-shaped array of sodium nanoparticles Junais Habeeb Mokkath Original Paper 24 September 2018 Article: 293
Structures, intermolecular interactions, and chemical hardness of binary water–organic solvents: a molecular dynamics study Sonia M. Aguilera-SeguraFrancesco Di RenzoTzonka Mineva Original Paper 22 September 2018 Article: 292
Investigation of net unidirectional ring shuttling in a chemically fueled [2]catenane Gloria BazarganKarl Sohlberg Original Paper 21 September 2018 Article: 291
Investigating the effects of vacancies on self-diffusion in silicon clusters using classical molecular dynamics Swarn JhaVictor PonceJorge M. Seminario Original Paper 21 September 2018 Article: 290
Bound state solutions of Schrödinger equation with modified Mobius square potential (MMSP) and its thermodynamic properties Uduakobong S. OkorieAkpan N. IkotEphraim O. Chukwuocha Original Paper 21 September 2018 Article: 289
When finite becomes infinite: convergence properties of vibrational spectra of oligomer chains Chien-Pin ChouHenryk WitekStephan Irle Original Paper 21 September 2018 Article: 288
Scavenging of hydroxyl, methoxy, and nitrogen dioxide free radicals by some methylated isoflavones Manish Kumar TiwariPhool Chand Mishra Original Paper 21 September 2018 Article: 287
Towards a comprehensive understanding of the Si(100)-2×1 surface termination through hydrogen passivation using methylamine and methanol: a theoretical approach Tanay DebnathTamalika AshAbhijit Kr. Das Original Paper 21 September 2018 Article: 286
Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness Marco Franco-PérezCarlos A. Polanco-RamírezPaul W. Ayers Original Paper 20 September 2018 Article: 285
Characterization of peroxo reaction intermediates in the water oxidation process on hematite surfaces Lodvert Tchibota PoatyKanchan UlmanRalph Gebauer Original Paper 18 September 2018 Article: 284
Boron–nitrogen dative bond Carina F. PupimAnderson J. L. CatãoAlejandro López-Castillo Original Paper 18 September 2018 Article: 283
Receptor pharmacophore ensemble (REPHARMBLE): a probabilistic pharmacophore modeling approach using multiple protein-ligand complexes Sivakumar Prasanth Kumar Original Paper 15 September 2018 Article: 282
Can molecular and atomic descriptors predict the electrophilicity of Michael acceptors? Guillaume HoffmannVincent TognettiLaurent Joubert Original Paper 14 September 2018 Article: 281
Bacterial flagellar switching: a molecular mechanism directed by the logic of an electric motor Shyantani MaitiPralay Mitra Original Paper 13 September 2018 Article: 280
Theoretical design of metal-phthalocyanine dye-sensitized solar cells with improved efficiency K. HarrathS. Hussain TalibS. Boughdiri Original Paper 13 September 2018 Article: 279
The spin filtering effect and negative differential behavior of the graphene-pentalene-graphene molecular junction: a theoretical analysis Barnali BhattacharyaRajkumar MondalUtpal Sarkar Original Paper 12 September 2018 Article: 278
Influence of dislocations, twins, and stacking faults on the fracture behavior of nanocrystalline Ni nanowire under constant bending load: a molecular dynamics study K. Vijay ReddySnehanshu Pal Original Paper 08 September 2018 Article: 277
Optical properties of anatase TiO2: synergy between transition metal doping and oxygen vacancies Julio César González-TorresLuis A. CiprianoOscar Olvera-Neria Original Paper 07 September 2018 Article: 276
The influence of correlation on (de)localization indices from a valence bond perspective Guillaume AckePatrick Bultinck Original Paper 06 September 2018 Article: 275
Structural and dynamic characterization of human Wnt2-Fzd7 complex using computational approaches Hourieh KalhorMansour PoorebrahimLadan Teimoori-Toolabi Original Paper 06 September 2018 Article: 274
The adsorption of human defensin 5 on bacterial membranes: simulation studies Tadsanee AwangPrapasiri Pongprayoon Original Paper 05 September 2018 Article: 273
RETRACTED ARTICLE:Theoretical study of the fragmentation of ionized benzophenone Noura KhemiriManef AbderrabbaSabri Messaoudi Original Paper 05 September 2018 Article: 272