Understanding Electronic Structure and Chemical Reactivity: Quantum-Information Perspective
Several applications of quantum mechanics and information theory to chemical reactivity problems are presented with emphasis on equivalence of variational principles for the constrained minima of the system electronic energy and its kinetic energy component, which also determines the overall gradien...
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| Format: | Article |
| Language: | English |
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MDPI AG
2019-03-01
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| Series: | Applied Sciences |
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| Online Access: | https://www.mdpi.com/2076-3417/9/6/1262 |