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Exohedral complexes of large fullerenes, a theoretical approach Bertha MolinaLiliana Pérez-ManríquezRoberto Salcedo Original Paper 27 April 2017 Article: 171
Electrochemical oxygen reduction mechanism on FeN2-graphene Jing ZhangYuanyang WangMinGang Zhang Original Paper 27 April 2017 Article: 170
Theoretical study of the H + HCN → H + HNC process Eberth CorreaWashington Barbosa da SilvaAlessandra F. Albernaz Original Paper 27 April 2017 Article: 169
Racemization and transesterification of alkyl hydrogeno-phenylphosphinates Guilhem JavierreRémy FortrieFrédéric Fotiadu Original Paper 27 April 2017 Article: 168
Dynamical persistence of active sites identified in maltose-binding protein Dragan NikolićVioleta Kovačev-Nikolić Original Paper 27 April 2017 Article: 167
Exploration of the binding affinities between ecdysone agonists and EcR/USP by docking and MM-PB/GBSA approaches Xueping HuJin XieYanhong Dong Original Paper 24 April 2017 Article: 166
Software to obtain accurate Gaussian expansions for a wide range of radial functions Victor GarcíaDavid ZorrillaManuel Fernández-Núñez Software Report 22 April 2017 Article: 165
Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons A. A. SafonovA. A. BagaturyantsV. A. Sazhnikov Original Paper 20 April 2017 Article: 164
Metal–metal bonding in 1st, 2nd and 3rd row transition metal complexes: a topological analysis Benjamin SchweitzerChantal DanielChristophe Gourlaouen Original Paper 19 April 2017 Article: 163
Assessing the dispersive and electrostatic components of the selenium–aromatic interaction energy by DFT Milan SenćanskiIvana DjordjevićSonja Grubišić Original Paper 15 April 2017 Article: 162
A first-principles study of Ni n Pd n (n = 1 − 5) clusters Aldo Cervantes-FloresHeriberto Cruz-MartínezPatrizia Calaminici Original Paper 13 April 2017 Article: 161
The dependence on ammonia pretreatment of N−O activation by Co(II) sites in zeolites: a DFT and ab initio molecular dynamics study E. BroclawikK. Góra-MarekA. Stępniewski Original Paper Open access 13 April 2017 Article: 160
Link between generalized nonidempotency and complexity measures Á. NagyE. Romera Original Paper 13 April 2017 Article: 159
Combination of anti-hypertensive drugs: a molecular dynamics simulation study Abbas YousefpourHamid ModarressSepideh Amjad-Iranagh Original Paper 10 April 2017 Article: 158
Evaluation of one-dimensional potential energy surfaces for prediction of spectroscopic properties of hydrogen bonds in linear bonded complexes Hamidreza JouypazadehHossein FarrokhpourMohammad Solimannejad Original Paper 10 April 2017 Article: 157
Computer simulations on the mechanical behaviors of biphasic calcium phosphates Xingtao MaLi ZhangMingli Yang Original Paper 06 April 2017 Article: 156
Benchmarking pKa prediction methods for Lys115 in acetoacetate decarboxylase Yuli LiuAnand H. G. PatelPaul W. Ayers Original Paper 05 April 2017 Article: 155
An investigation into the applicability of the semiempirical method PM7 for modeling the catalytic mechanism in the enzyme chymotrypsin James J. P. Stewart Original Paper Open access 04 April 2017 Article: 154
Combined UMC— DFT prediction of electron-hole coupling in unit cells of pentacene crystals Luciano Almeida LealRafael Timóteo de Souza JúniorWiliam Ferreira da Cunha Original Paper 04 April 2017 Article: 153
Methylation-targeted specificity of the DNA binding proteins R.DpnI and MeCP2 studied by molecular dynamics simulations Siba ShanakOzlem UlucanVolkhard Helms Original Paper 03 April 2017 Article: 152
Investigation of the self-assembly of CS and PCL copolymers with different molecular weights in water solution by coarse-grained molecular dynamics simulation Chun-Yi ChangShin-Pon JuHsin-Tsung Chen Original Paper 03 April 2017 Article: 151
Adsorption of dihalogen molecules on pristine graphene surface: Monte Carlo and molecular dynamics simulation studies Berkay SütayMine Yurtsever Original Paper 03 April 2017 Article: 150