Name
Abstract | ||
|---|---|---|
New developments in the field of theoretical chemistry require the computation of numerousMolecular Potential Energy Surfaces (PESs) to generate adequate quantum force field parameters. Because workstations alone cannot ful-fill the requirements of these modern chemical advances, we present in this paper how we have tackled this problem using several up-to-date computer science technology such as grid-computingmiddleware, molecular databases, script interfacing, etc. An example on the optimization of semiempirical parameters for water shows the potential power of our approach and the benefit theoretical chemistry can gain with it. |
Year | DOI | Venue |
|---|---|---|
2005 | 10.1109/ITCC.2005.110 | ITCC (1) |
Keywords | Field | DocType |
modern chemical advance,semiempirical parameter,theoretical chemistry,numerousmolecular potential energy surfaces,benefit theoretical chemistry,molecular databases,new development,computing molecular,potential power,script interfacing,adequate quantum force field,software architecture,quantum mechanics,grid computing,potential energy surface,concurrent computing,quantum computing,chemistry,databases,middleware,water,force field,potential energy | Middleware,Grid computing,Computer science,Interfacing,Quantum computer,Potential energy,Computational science,Software architecture,Concurrent computing,Computation | Conference |
ISBN | Citations | PageRank |
0-7695-2315-3 | 0 | 0.34 |
References | Authors | |
2 | 2 | |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Emmanuel Jeannot | 1 | 909 | 61.76 |
| Gerald Monard | 2 | 4 | 1.65 |