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The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface

✍ Scribed by Xavier Prat-Resina; Mireia Garcia-Viloca; Gerald Monard; Angels González-Lafont; José M. Lluch; Josep Maria Bofill; Josep Maria Anglada

Book ID
105885438
Publisher
Springer
Year
2002
Tongue
English
Weight
170 KB
Volume
107
Category
Article
ISSN
1432-2234

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📜 SIMILAR VOLUMES

Stochastic search for isomers on a quant
Stochastic search for isomers on a quantum mechanical surface
✍ Martin Saunders 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 95 KB

In studying molecules with unusual bonding and structures, it is desirable to be able to find all the isomers that are minima on the energy surface. A stochastic search procedure is described for seeking all the isomers on a surface defined by quantum mechanical calculations involving random kicks f