A two-layer ONIOM study of thiophene cracking catalyzed by proton- and cation-exchanged FAU zeolite Yingxin SunXinfeng MaoSupeng Pei Original Paper 03 February 2016 Article: 51
The encapsulated lithium effect on the first hyperpolarizability of C60Cl2 and C60F2 Yao-Dong SongLiang WangXiao-Wen Tang Original Paper 03 February 2016 Article: 50
A fast loop-closure algorithm to accelerate residue matching in computational enzyme design Jing XueXiaoqiang HuangYushan Zhu Original Paper 29 January 2016 Article: 49
Metal–metal bonding and aromaticity in [M2(NHCHNH)3]2 (μ-E)2 (E = O, S; M = Nb, Mo, Tc, Ru, Rh) Xiuli YanLingpeng MengXiaoyan Li Original Paper 29 January 2016 Article: 48
COMPASS II: extended coverage for polymer and drug-like molecule databases Huai SunZhao JinStephen M. Todd Original Paper 27 January 2016 Article: 47
The mechanism of the effect of U18666a on blocking the activity of 3β-hydroxysterol Δ-24-reductase (DHCR24): molecular dynamics simulation study and free energy analysis Xiaoping QuanXiuqiang ChenXiuli Lu Original Paper 27 January 2016 Article: 46
Electronic structure, rovibrational, and dipole moment calculations for the AsCl molecule Khaled A. MouradSaleh N. AbdulalMahmoud Korek Original Paper 27 January 2016 Article: 45
Theoretical study of enzymatically catalyzed tautomerization of carbon acids in aqueous solution: quantum calculations and steered molecular dynamics simulations Santiago TolosaAntonio HidalgoJorge A. Sansón Original Paper 27 January 2016 Article: 44
Research on structures, mechanical properties, and mechanical responses of TKX-50 and TKX-50 based PBX with molecular dynamics Song MaYajin LiYunjun Luo Original Paper 26 January 2016 Article: 43