Quantum free energies of the conformers of glycine on an ab initio potential energy surface
The torsional path integral Monte Carlo (TPIMC) technique is used to study the five lowest-energy conformers of glycine. The theoretical method provides an anharmonic and quantum-mechanical description of conformational free energy and is used for the first time with an ab initio potential energy su...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2004
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