Quasiharmonic vibrations of water, water dimer, and liquid water from principal component analysis of quantum or QM/MM trajectories.
Department of Chemistry and Biochemistry, University of Oklahoma, 620 Parrington Oval, Norman, OK 73019, USA. rawheeler@chemdept.chem.ou.edu
Ralph A
RA
Wheeler
Haitao
H
Dong
Scott E
SE
Boesch