ChemRxiv
These are preliminary reports that have not been peer-reviewed.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.
1/1
2 files

A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions

preprint
submitted 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.

Funding

ACS PRF; ResCorp Cottrell

History

Topic

  • Computational chemistry and modeling
  • Theory

Email Address of Submitting Author

lambrecht@pitt.edu

Institution

University of Pittsburgh

Country

USA

ORCID For Submitting Author

0000-0001-5326-0234

Declaration of Conflict of Interest

no conflict of interest

Exports