On bond-critical points in QTAIM and weak interactions Christian R. WickTimothy Clark Original Paper 31 May 2018 Article: 142
Benchmark of different charges for prediction of the partitioning coefficient through the hydrophilic/lipophilic index Oksana FizerMaksym FizerRuslan Mariychuk Original Paper 31 May 2018 Article: 141
Molecular dynamics simulation of the folding of single alkane chains with different lengths on single-walled carbon nanotubes and graphene Yan Fang LiuHua YangHui Zhang Original Paper 31 May 2018 Article: 140
Theoretical investigations into the intermolecular hydrogen-bonding interactions of N-(hydroxymethyl)acetamide dimers Hai-fei TangHua ZhongQing-ping Tian Original Paper 31 May 2018 Article: 139
Blue M2: an intermediate melanoidin studied via conceptual DFT Juan FrauDaniel Glossman-Mitnik Original Paper 31 May 2018 Article: 138
Insight into hydrogen bonds and characterization of interlayer spacing of hydrated graphene oxide Liyan LiuRuifeng ZhangGuorui Zhu Original Paper 28 May 2018 Article: 137
Substituent effect of the stacking interaction between carbon monoxide and benzene Qiang Zhao Original Paper 25 May 2018 Article: 136
Construction of a molecular structure model of mild-oxidized Chinese lignite using Gaussian09 based on data from FTIR, solid state 13C-NMR Youzhi LuLi FengChuanzhou Yuan Original Paper 25 May 2018 Article: 135
Simulating the unimolecular decomposition pathways of cyclotrimethylnitramine (RDX) P. PahariM. WarrierA. D. P. Rao Original Paper 22 May 2018 Article: 134
A computational investigation on the antioxidant potential of myricetin 3,4′-di-O-α-L-rhamnopyranoside Rodrigo A. MendesShawan K. C. AlmeidaGabriel L. C. de Souza Original Paper 11 May 2018 Article: 133
In silico docking and molecular dynamics simulation of 3-dehydroquinate synthase (DHQS) from Mycobacterium tuberculosis Mustafa Alhaji IsaRita Singh MajumdharShazia Haider Original Paper 11 May 2018 Article: 132
Electronic structure, mechanical and thermodynamic properties of BaPaO3 under pressure Shakeel Ahmad KhandyIshtihadah IslamAmel Laref Original Paper 07 May 2018 Article: 131
Exploring the effect of oxygen-containing functional groups on the water-holding capacity of lignite Jie LiuXiangang JiangLi Feng Original Paper 07 May 2018 Article: 130
Resonance bonding in XNgY (X = F, Cl, Br, I; Ng = Kr or Xe; Y = CN or NC) molecules: an NBO/NRT investigation Junjie SongYue SuGuiqiu Zhang Original Paper 07 May 2018 Article: 129
Microwave effects on NiMoS and CoMoS single-sheet catalysts I. Borges JrAlexander M. SilvaLucas Modesto-Costa Original Paper 04 May 2018 Article: 128
Theoretical study of hydrogen storage in metal hydrides Alyson C. M. OliveiraA. C. Pavão Original Paper 04 May 2018 Article: 127
In-silico analysis of substituent effect on the static first order hyperpolarizability of electron donating mono substituted Chalcone derivatives Lakshmi C. S. NairS. BalachandranI. Hubert Joe Original Paper 04 May 2018 Article: 126
An improved stochastic fractal search algorithm for 3D protein structure prediction Changjun ZhouChuan SunXiaojun Wang Original Paper 03 May 2018 Article: 125
Mechanism for the depolymerization of cellulose under alkaline conditions Chunfu ShaoKunpeng ShiChaozheng Zhang Original Paper 02 May 2018 Article: 124
A study of the aromaticity of heteroannelated cyclooctatetraene derivatives Ablimit AbdukadirAygul MattursunLutpulla Hushur Original Paper 02 May 2018 Article: 123