Amino acid adsorption on anatase (101) surface at vacuum and aqueous solution: a density functional study Liuxie LiuKai LiLaicai Li Original Paper 29 March 2018 Article: 107
Do dihydroxymagnesium carboxylates form Grignard-type reagents? A theoretical investigation on decarboxylative fragmentation Alexander RufBasem KanawatiPhilippe Schmitt-Kopplin Original Paper 27 March 2018 Article: 106
Foreword for Festschrift for Peter’s 80th birthday Jane S. MurrayKevin E. Riley Editorial 26 March 2018 Article: 105
An extension of the Marcus equation: the Marcus potential energy function Soledad Gutiérrez-OlivaBárbara HerreraAlejandro Toro-Labbé Original Paper 24 March 2018 Article: 104
DFT study of nano zinc/copper voltaic cells J. Tillman AustinJorge M. Seminario Original Paper 23 March 2018 Article: 103
The encapsulation of the gemcitabine anticancer drug into grapheme nest: a theoretical study Marwa MlaouahBahoueddine TangourFabien Picaud Original Paper 22 March 2018 Article: 102
Probing the antioxidant potential of phloretin and phlorizin through a computational investigation Rodrigo A. MendesBruno L. S. e SilvaGabriel L. C. de Souza Original Paper 22 March 2018 Article: 101
Theoretical study of the electronic structure of mono-chloride of lanthanum molecule including spin-orbit coupling effect Yaman HamadeAhmad El Sobbahi Original Paper 22 March 2018 Article: 100
Conformation of graphene folding around single-walled carbon nanotubes Tom DyerNgamta ThamwattanaBarry Cox Original Paper 22 March 2018 Article: 99
Exploration of selected electronic characteristics of half-sandwich organoruthenium(II) β-diketonate complexes Zuzana Sochorová VokáčováIztok TurelJaroslav V. Burda Original Paper 20 March 2018 Article: 98
Theoretical investigation of the structures and properties of CL-20/DNB cocrystal and associated PBXs by molecular dynamics simulation Gui-Yun HangWen-Li YuZhen Li Original Paper 19 March 2018 Article: 97
A molecular dynamics study on Young’s modulus and tribology of carbon nanotube reinforced styrene-butadiene rubber Raj ChawlaSumit Sharma Original Paper 18 March 2018 Article: 96
Molecular dynamics simulation and steered molecular dynamics simulation on irisin dimers Qi GaoChao LuYou-Lin Xue Original Paper 16 March 2018 Article: 95
Adsorption and dissociation of sulfur-based toxic gas molecules on silicene nanoribbons: a quest for high-performance gas sensors and catalysts Gurleen Kaur WaliaDeep Kamal Kaur Randhawa Original Paper 16 March 2018 Article: 94
In silico study of carvone derivatives as potential neuraminidase inhibitors Noorakmar JusohHasanuddin ZainalShafida Abd Hamid Original Paper 15 March 2018 Article: 93
Ab initio study of polar and non-polar aprotic solvents effects on some 3-hydroxychromones and 3-hydroxyquinolones derivatives Gérard A. NdongoMarthe O. BoyomoPierre A. Owono Original Paper 14 March 2018 Article: 92
Reaction mechanism of organoselenium-catalyzed syn-dichlorination of alkenes: a DFT study Lijun FuXueli MuBaiqing Li Original Paper 13 March 2018 Article: 91
Noble gas supported boron-pentagonal clusters B5Ngn3+: exploring the structures and bonding Zhao TanAn Yong Li Original Paper 09 March 2018 Article: 90
Insulin adsorption on functionalized silica surfaces: an accelerated molecular dynamics study Marjan A. NejadHerbert M. Urbassek Original Paper 09 March 2018 Article: 89
DFT study of geometrical and vibrational features of a 3′,5′-deoxydisugar-monophosphate (dDSMP) DNA model in the presence of counterions and solvent Alain MinguirbaraMama Nsangou Original Paper 07 March 2018 Article: 88
Effect of grain boundary complexions on the deformation behavior of Ni bicrystal during bending creep K. Vijay ReddySnehanshu Pal Original Paper 07 March 2018 Article: 87
Insight into the interaction mechanism of human SGLT2 with its inhibitors: 3D-QSAR studies, homology modeling, and molecular docking and molecular dynamics simulations Lili DongRuirui FengJianjun Zhang Original Paper 06 March 2018 Article: 86
Theoretical study of the heats of formation, detonation properties, and bond dissociation energies of substituted bis-1,2,4-triazole compounds Fang BaoGongzheng ZhangLijie Li Original Paper 06 March 2018 Article: 85
AFD: an application for bi-molecular interaction using axial frequency distribution Saad RazaSyed Sikander Azam Original Paper 06 March 2018 Article: 84
Investigation of the interactions between 1-butyl-3-methylimidazolium-based ionic liquids and isobutylene using density functional theory Xiaoning LiWenli GuoHao Wang Original Paper 06 March 2018 Article: 83
Identification of a less toxic vinca alkaloid derivative for use as a chemotherapeutic agent, based on in silico structural insights and metabolic interactions with CYP3A4 and CYP3A5 Nikhat SabaAlpana Seal Original Paper 04 March 2018 Article: 82
Ab initio scrutiny of endohedral C20 fullerenes implanted in between gold electrodes Milanpreet KaurRavinder Singh SawhneyDerick Engles Original Paper 04 March 2018 Article: 81
The effect of Stone-Wales defects and roughness degree on the lubricity of graphene on gold surfaces Sadollah Ebrahimi Original Paper 02 March 2018 Article: 80
Computational redesign of human respiratory syncytial virus epitope as therapeutic peptide vaccines against pediatric pneumonia Xiangxiang ShiJun ZhengTingting Yan Original Paper 02 March 2018 Article: 79
DFT study of the mechanisms of nonenzymatic DNA repair by phytophenolic antioxidants Meriem ZerroukiFarid Benkaci-Ali Original Paper 02 March 2018 Article: 78
Theoretical study of an anti-Markovnikov addition reaction catalyzed by β-cyclodextrin Xiesi QuanShanfeng YiXueye Wang Original Paper 02 March 2018 Article: 77
Diversity and motif conservation in protein 3D structural landscape: exploration by a new multivariate simulation method Rajani R. Joshi Original Paper 02 March 2018 Article: 76