Electrostatically embedded multiconfiguration molecular mechanics based on the combined density functional and molecular mechanical method
Journal of Chemical Theory and Computation, ISSN: 1549-9618, Vol: 4, Issue: 5, Page: 790-803
2008
- 51Citations
- 40Captures
Metric Options: Counts1 Year3 YearSelecting the 1-year or 3-year option will change the metrics count to percentiles, illustrating how an article or review compares to other articles or reviews within the selected time period in the same journal. Selecting the 1-year option compares the metrics against other articles/reviews that were also published in the same calendar year. Selecting the 3-year option compares the metrics against other articles/reviews that were also published in the same calendar year plus the two years prior.
Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
Citation Benchmarking is provided by Scopus and SciVal and is different from the metrics context provided by PlumX Metrics.
Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
Citation Benchmarking is provided by Scopus and SciVal and is different from the metrics context provided by PlumX Metrics.
Metrics Details
- Citations51
- Citation Indexes51
- 51
- CrossRef49
- Captures40
- Readers40
- 40
Article Description
We present a new method for generating global or semiglobal potential energy surfaces in the presence of an electrostatic potential; the new method can be used to model chemical reactions in solution or in an enzyme, nanocavity, or other chemical environment. The method extends the multiconfiguration molecular mechanics method so that the energy depends on the electrostatic potential at each atomic center. The charge distribution of the system can also be calculated. We illustrate the method by applying it to the symmetric bimolecular reaction Cl + CHCl → ClCH + Cl in aqueous solution, where the potential energy information is obtained by the combined density functional and molecular mechanical method, that is, by the combined quantum mechanical and molecular mechanical method (QM/MM) with the QM level being density functional theory. It is found that we can describe a semiglobal potential energy surface in aqueous solution with electronic structure information obtained entirely in the gas phase, including the linear and quadratic responses to variations in the electrostatic potential distribution. The semiglobal potential energy surface calculated by the present method is in good agreement with that calculated directly without any fitting. © 2008 American Chemical Society.
Bibliographic Details
Provide Feedback
Have ideas for a new metric? Would you like to see something else here?Let us know