Why many semiempirical molecular orbital theories fail for liquid water and how to fix them.
Matthew WelbornJiahao ChenLee-Ping WangTroy A. Van VoorhisPublished in: J. Comput. Chem. (2015)
Keyphrases
- water flow
- boundary conditions
- molecular structure
- theoretical framework
- bug fix
- three dimensional
- management system
- mathematical model
- water quality
- water resources
- fluid flow
- chemical reactions
- water consumption
- real time
- molecular structures
- living cells
- water supply
- dna computing
- cognitive psychology
- image sequences