Enriched optimization of molecular properties under constraints: an electrochromic example-Reference-Cited by-同舟云学术

Enriched optimization of molecular properties under constraints: an electrochromic example

Published:2018 Issue:3 Volume:3 Page:485-495
ISSN:2058-9689
Container-title:Molecular Systems Design & Engineering
language:en
Short-container-title:Mol. Syst. Des. Eng.

Author:

Rinderspacher B. Christopher¹²³^ORCID,Elward Jennifer M.¹²³^ORCID

Affiliation:

1. US Army Research Laboratory

2. Aberdeen Proving Ground

3. USA

Abstract

We present a deterministic optimization procedure of molecular properties that ensures diverse coverage of the given chemical compound search space.

Funder

Oak Ridge Institute for Science and Education

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,Industrial and Manufacturing Engineering,Process Chemistry and Technology,Energy Engineering and Power Technology,Biomedical Engineering,Chemical Engineering (miscellaneous),Chemistry (miscellaneous)

Link

http://pubs.rsc.org/en/content/articlepdf/2018/ME/C7ME00126F

Reference96 articles.

1. Smooth heuristic optimization on a complex chemical subspace

2. Dramatic performance enhancements for the FASTER optimization algorithm

3. Computational design, synthesis and biological evaluation of para-quinone-based inhibitors for redox regulation of the dual-specificity phosphatase Cdc25B

4. Discrete Optimization of Electronic Hyperpolarizabilities in a Chemical Subspace

5. The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

Cited by 4 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Tick-Borne Encephalitis Electrochemical Detection by Multilayer Perceptron on Liquid–Metal Interface;ACS Applied Bio Materials;2020-11-02

2. Heuristic Global Optimization in Chemical Compound Space;The Journal of Physical Chemistry A;2020-10-20

3. Design of multifunctional supercapacitor electrodes using an informatics approach;Molecular Systems Design & Engineering;2019

4. Deep learning for molecular design—a review of the state of the art;Molecular Systems Design & Engineering;2019