Concepedia

XO: An extended ONIOM method for accurate and efficient geometry optimization of large molecules

Wenping Guo, Anan Wu, Xin Xu

Chemical Physics Letters · 2010 · 64 citations · 30 references

DOI

Concepts

References

30

ONIOM:  A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(<i>t</i>-Bu)<sub>3</sub>)<sub>2</sub> + H<sub>2</sub> Oxidative Addition

Mats Svensson, Stéphane Humbel, Robert D. J. Froese et al. · The Journal of Physical Chemistry · 1996 · 2K citations

, , +17

Molecular fractionation with conjugate caps for full quantum mechanical calculation of protein–molecule interaction energy

Dawei Zhang, J. Z. H. Zhang · The Journal of Chemical Physics · 2003 · 579 citations

, , +17

A Generalized Hybrid Orbital (GHO) Method for the Treatment of Boundary Atoms in Combined QM/MM Calculations

Jiali Gao, Patricia Amara, Cristóbal Alhambra et al. · The Journal of Physical Chemistry A · 1998 · 496 citations

, , +15

Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics

Igor Ying Zhang, Xin Xu, William A. Goddard · Proceedings of the National Academy of Sciences · 2009 · 416 citations · Full text

, , +16

Quantum chemical computations on parts of large molecules: the ab initio local self consistent field method

Xavier Assfeld, Jean‐Louis Rivail · Chemical Physics Letters · 1996 · 291 citations

, , +14