Investigation of rubidium(I) ion solvation in liquid ammonia using QMCF-MD simulation and NBO analysis of first solvation shell structure Yuniawan HidayatRia ArmunantoHarno Dwi Pranowo Original Paper 27 April 2018 Article: 122
Extension of coarse-grained UNRES force field to treat carbon nanotubes Adam K. SieradzanMagdalena A. Mozolewska Original Paper Open access 26 April 2018 Article: 121
Carbon dioxide capture using covalent organic frameworks (COFs) type material—a theoretical investigation Bibek Dash Original Paper 26 April 2018 Article: 120
A DFT study of the structure–property relationships of bistetrazole-based high-nitrogen energetic metal complexes Qiong WuZewu ZhangWeihua Zhu Original Paper 26 April 2018 Article: 119
Molecular insights into the antifungal mechanism of bacilysin Tao WangXiao-huan LiuShun Ge Original Paper 26 April 2018 Article: 118
Insight into the molecular mechanism of the sulfur oxidation process by reverse sulfite reductase (rSiR) from sulfur oxidizer Allochromatium vinosum Semanti GhoshAngshuman Bagchi Original Paper 26 April 2018 Article: 117
Ab initio calculations of ionic hydrocarbon compounds with heptacoordinate carbon George WangA. K. Fazlur RahmanBin Wang Original Paper 25 April 2018 Article: 116
Self-assembly of single-wall carbon nanotubes during the cooling process of hot carbon gas Yushi WenKe ZhengChuan Deng Original Paper 25 April 2018 Article: 115
Hydroxamic acid derivatives as histone deacetylase inhibitors: a DFT study of their tautomerism and metal affinities/selectivities D. CheshmedzhievaN. ToshevT. Dudev Original Paper 24 April 2018 Article: 114
Exploration of nucleoprotein α-MoRE and XD interactions of Nipah and Hendra viruses Xu ShangWenting ChuJin Wang Original Paper 24 April 2018 Article: 113
Intermolecular interaction as a direct measure of water solubility advantage of meloxicam cocrystalized with carboxylic acids Piotr Cysewski Original Paper Open access 21 April 2018 Article: 112
Charge ordering in the metal–insulator transition of V-doped CrO2 in the rutile structure Sarajit Biswas Original Paper 17 April 2018 Article: 111
Correction to: Exploration of selected electronic characteristics of half-sandwich organoruthenium(II) β-diketonate complexes Zuzana Sochorová VokáčováIztok TurelJaroslav V. Burda Correction 14 April 2018 Article: 110
Coarse-grained molecular dynamics simulations of fibrin polymerization: effects of thrombin concentration on fibrin clot structure Sumith YesudasanXianqiao WangRodney D. Averett Original Paper 05 April 2018 Article: 109
In silico characterization of a cyanobacterial plant-type isoaspartyl aminopeptidase/asparaginase Ronaldo Correia da SilvaAndrei Santos SiqueiraEvonnildo Costa Gonçalves Original Paper 04 April 2018 Article: 108