The use of constrained methods to analyze the molecular reactivity and to define a new type of pseudo atoms
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DOI: 10.1007/s00894-024-06071-3
Abstract: Constrained methods in electronic structure methodologies add terms to the variational equations and generate solutions that represent distorted electronic distributions. In some cases, the new solutions can be used to study the chemical reactivity of… read more here.
Keywords: methods analyze; pseudo atoms; use constrained; pseudo ... See more keywords