Geometry optimization with QM/MM methods II: Explicit quadratic coupling

By Thom Vreven, M. Frisch, K. Kudin, H. Schlegel, Keiji Morokuma. 2006

139 citations recorded by the source corpus.

Subfields: Aerospace Engineering, Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering

View Paper: https://www.semanticscholar.org/paper/d0409ccd03ad54c60f00b7b362065e40fbe40472

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Atomic and Molecular Physics, and Optics

1. Xin Li
2. Lung Wa Chung
3. Hajime Hirao
4. Keiji Morokuma
5. Hans Senn
6. Walter Thiel

In Electrical and Electronic Engineering

1. Xin Li
2. Lung Wa Chung
3. Hajime Hirao
4. Keiji Morokuma
5. Walter Thiel
6. Hans Senn

Citations in the corpus

• The ONIOM method: its foundation and applications to metalloenzymes and photobiology (2012, methodology): “A theoretical kinetic isotope effect (KIE) for the hydrogen abstraction step (Figure 2) was estimated by using the transition-state theory and its Wigner correction [Eqs (17) and (18)]:”
• QM/MM Methods for Biological Systems (2006, background): “, the QM and MM degrees of freedom are treated as decoupled) and that the Hessean-update procedures may become unstable as a result of spurious force contributions on QM atoms due to the environment [271].”