These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions
preprintsubmitted on 10.01.2018, 15:27 and posted on 11.01.2018, 14:45 by Daniel Lambrecht, Eric Berquist
We present a first principles approach for decomposing molecular linear response properties into orthogonal (additive) plus non-orthogonal/cooperative contributions. This approach enables one to 1) identify the contributions of molecular building blocks like functional groups or monomer units to a given response property and 2) quantify cooperativity between these contributions. In analogy to the self consistent field method for molecular interactions, SCF(MI), we term our approach LR(MI). The theory, implementation and pilot data are described in detail in the manuscript and supporting information.
ACS PRF; ResCorp Cottrell
- Computational chemistry and modeling