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- W37213611 abstract "Analytical gradients of the OEPM-GTO (one electron polarizable model - Gaussian-typeorbital) and OEPM-DVR (discrete variable representation) methods have been implemented,and used in combination with the basin-hopping Monte Carlo, doubly-nudged elastic bandand eigenvector-following methods to characterize small (H2O)−n clusters. The self-consistentchargedensity-functional tight-binding (SCC-DFTB) electronic structure method has beenused in conjunction with the basin hopping Monte Carlo method to optimize low-lyingminima of (H2O)8, H+(H2O)21, and H+(H2O)22. In addition, parallel-tempering Monte Carlosimulations were used to characterize the finite temperature behavior of the (H2O)8 cluster." @default.
- W37213611 created "2016-06-24" @default.
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- W37213611 date "2010-06-17" @default.
- W37213611 modified "2023-09-27" @default.
- W37213611 title "STUDIES OF POTENTIAL ENERGY SURFACESOF NEUTRAL, PROTONATED, NEGATIVELYCHARGED WATER CLUSTERS." @default.
- W37213611 hasPublicationYear "2010" @default.
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