Concepedia

Experimental and dynamics simulation studies of the molecular modeling and reactivity of the Yaojie oil shale kerogen

Qing Wang, Shuo Pan, Jingru Bai, Mingshu Chi, Da Cui, Zhichao Wang, Qi Liu, Fang Xu

Fuel · 2018 · 80 citations · 56 references

DOI

Concepts

References

56

COMPASS:  An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds

Huai Sun · The Journal of Physical Chemistry B · 1998 · 5.9K citations

, , +17

The COMPASS force field: parameterization and validation for phosphazenes

Huai Sun, Pengyu Ren, Joel Fried · Computational and Theoretical Polymer Science · 1998 · 1.5K citations

, , +7

Kerogen origin, evolution and structure

M. Vandenbroucke, Claude Largeau · Organic Geochemistry · 2007 · 1.2K citations

, , +4

COMPASS II: extended coverage for polymer and drug-like molecule databases

Huai Sun, Zhao Jin, Chunwei Yang et al. · Journal of Molecular Modeling · 2016 · 996 citations

, , +14

Molecular Modeling of the Volumetric and Thermodynamic Properties of Kerogen: Influence of Organic Type and Maturity

Philippe Ungerer, Julien Collell, Marianna Yiannourakou · Energy & Fuels · 2014 · 620 citations

, , +17