The IMOMO method: Integration of different levels of molecular orbital approximations for geometry optimization of large systems: Test for n‐butane conformation and SN2 reaction: RCl+Cl−-Reference-Cited by-同舟云学术

The IMOMO method: Integration of different levels of molecular orbital approximations for geometry optimization of large systems: Test for n‐butane conformation and SN2 reaction: RCl+Cl−

Published:1996-08 Issue:5 Volume:105 Page:1959-1967
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Humbel Stéphane,Sieber Stefan,Morokuma Keiji

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.472065

Reference14 articles.

1. Electron density as the basic variable: a divide-and-conquer approach to the ab initio computation of large molecules

2. The continuous fast multipole method

3. Calculation of ground and excited state potential surfaces of conjugated molecules. I. Formulation and parametrization

4. Calculation of ground and excited state potential surfaces of conjugated molecules. I. Formulation and parametrization

5. Pseudospectral contracted configuration interaction from a generalized valence bond reference

Cited by 689 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. A polarizable valence electron density based force field for high-energy interactions between atoms and molecules;The Journal of Chemical Physics;2024-06-21

2. Multiple-time scale integration method based on an interpolated potential energy surface for ab initio path integral molecular dynamics;The Journal of Chemical Physics;2024-04-10

3. Hybrid RPA:DFT Approach for Adsorption on Transition Metal Surfaces: Methane and Ethane on Platinum (111);Journal of Chemical Theory and Computation;2024-02-08

4. QMMM 2023: A program for combined quantum mechanical and molecular mechanical modeling and simulations;Computer Physics Communications;2024-02

5. QM/MM investigation of the discriminatory pre-transfer editing mechanism operated by Lysyl-tRNA synthetase;Journal of Biomolecular Structure and Dynamics;2024-01-10