Concepedia

Molecular kinetic extraction mechanism analysis of 1-butanol from n-heptane-1-butanol by choline-based DESs as extractants

Zhen Zhang, Xingyi Liu, Dong Yao, Zhaoyuan Ma, Jiangang Zhao, Wanxiang Zhang, Peizhe Cui, Yixin Ma, Zhaoyou Zhu, Yinglong Wang

Journal of Molecular Liquids · 2020 · 25 citations · 48 references

DOI

Concepts

References

48

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

, , +13

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

, , +12

Development and testing of a general amber force field

Junmei Wang, Romain M. Wolf, James W. Caldwell et al. · Journal of Computational Chemistry · 2004 · 19.6K citations

, , +17

P<scp>ACKMOL</scp>: A package for building initial configurations for molecular dynamics simulations

Ricardo Andrade, Ernesto G. Birgin, J. M. Martı́nez · Journal of Computational Chemistry · 2009 · 9.4K citations · Full text

, , +17

A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model

Christopher I. Bayly, Piotr Cieplak, Wendy D. Cornell et al. · The Journal of Physical Chemistry · 1993 · 8.1K citations

, , +11