Pareto Optimization of Oligomer Polarizability and Dipole Moment Using a Genetic Algorithm

Hiener, Danielle C.; Hutchison, Geoffrey R.

doi:10.1021/acs.jpca.2c01266

Pareto Optimization of Oligomer Polarizability and Dipole Moment Using a Genetic Algorithm

Journal Article · 26 April 2022 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.2c01266· OSTI ID:1977958

Hiener, Danielle C. ^[1]; ^[2]

Department of Chemistry, University of Pittsburgh, 219 Parkman Avenue, Pittsburgh, Pennsylvania 15260, United States
Department of Chemistry, University of Pittsburgh, 219 Parkman Avenue, Pittsburgh, Pennsylvania 15260, United States; Department of Chemical and Petroleum Engineering, University of Pittsburgh, 3700 O’Hara Street, Pittsburgh, Pennsylvania 15261, United States

Not provided.

Research Organization:: Univ. of Pittsburgh, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0019335

OSTI ID:: 1977958

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 126, Issue 17; ISSN 1089-5639

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (37)

High- k Organic, Inorganic, and Hybrid Dielectrics for Low-Voltage Organic Field-Effect Transistors Ortiz, Rocío Ponce; Facchetti, Antonio; Marks, Tobin J. Chemical Reviews, Vol. 110, Issue 1 https://doi.org/10.1021/cr9001275	journal	January 2010
High- k Gate Dielectrics for Emerging Flexible and Stretchable Electronics Wang, Binghao; Huang, Wei; Chi, Lifeng Chemical Reviews, Vol. 118, Issue 11 https://doi.org/10.1021/acs.chemrev.8b00045	journal	May 2018
First-principles simulations of PVDF copolymers with high dielectric energy density: PVDF-HFP and PVDF-BTFE Dong, Rui; Ranjan, V.; Buongiorno Nardelli, Marco Physical Review B, Vol. 94, Issue 1 https://doi.org/10.1103/physrevb.94.014210	journal	July 2016
Process induced electroactive β-polymorph in PVDF: effect on dielectric and ferroelectric properties Sharma, Maya; Madras, Giridhar; Bose, Suryasarathi Physical Chemistry Chemical Physics, Vol. 16, Issue 28 https://doi.org/10.1039/c4cp01004c	journal	January 2014
Polymer-Based Dielectrics with High Energy Storage Density Chen, Qin; Shen, Yang; Zhang, Shihai Annual Review of Materials Research, Vol. 45, Issue 1 https://doi.org/10.1146/annurev-matsci-070214-021017	journal	July 2015
Polymer-Based Gate Dielectrics for Organic Field-Effect Transistors Wang, Yuxin; Huang, Xingyi; Li, Tao Chemistry of Materials, Vol. 31, Issue 7 https://doi.org/10.1021/acs.chemmater.8b03904	journal	March 2019
A polymer dataset for accelerated property prediction and design Huan, Tran Doan; Mannodi-Kanakkithodi, Arun; Kim, Chiho Scientific Data, Vol. 3, Issue 1 https://doi.org/10.1038/sdata.2016.12	journal	March 2016
Mining Materials Design Rules from Data: The Example of Polymer Dielectrics Mannodi-Kanakkithodi, Arun; Huan, Tran Doan; Ramprasad, Rampi Chemistry of Materials, Vol. 29, Issue 21 https://doi.org/10.1021/acs.chemmater.7b02027	journal	October 2017
Accelerating materials property predictions using machine learning Pilania, Ghanshyam; Wang, Chenchen; Jiang, Xun Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep02810	journal	September 2013
Critical assessment of regression-based machine learning methods for polymer dielectrics Mannodi-Kanakkithodi, Arun; Pilania, Ghanshyam; Ramprasad, Rampi Computational Materials Science, Vol. 125 https://doi.org/10.1016/j.commatsci.2016.08.039	journal	December 2016
Computational strategies for polymer dielectrics design Wang, C. C.; Pilania, G.; Boggs, S. A. Polymer, Vol. 55, Issue 4 https://doi.org/10.1016/j.polymer.2013.12.069	journal	February 2014
Computation of Dielectric Response in Molecular Solids for High Capacitance Organic Dielectrics Heitzer, Henry M.; Marks, Tobin J.; Ratner, Mark A. Accounts of Chemical Research, Vol. 49, Issue 9 https://doi.org/10.1021/acs.accounts.6b00173	journal	August 2016
Chain Length Dependence of the Dielectric Constant and Polarizability in Conjugated Organic Thin Films Van Dyck, Colin; Marks, Tobin J.; Ratner, Mark A. ACS Nano, Vol. 11, Issue 6 https://doi.org/10.1021/acsnano.7b01807	journal	May 2017
High-throughput density functional perturbation theory and machine learning predictions of infrared, piezoelectric, and dielectric responses Choudhary, Kamal; Garrity, Kevin F.; Sharma, Vinit npj Computational Materials, Vol. 6, Issue 1 https://doi.org/10.1038/s41524-020-0337-2	journal	May 2020
Machine Learning Strategy for Accelerated Design of Polymer Dielectrics Mannodi-Kanakkithodi, Arun; Pilania, Ghanshyam; Huan, Tran Doan Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep20952	journal	February 2016
Rational design of all organic polymer dielectrics Sharma, Vinit; Wang, Chenchen; Lorenzini, Robert G. Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5845	journal	September 2014
Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining Afzal, Mohammad Atif Faiz; Haghighatlari, Mojtaba; Ganesh, Sai Prasad The Journal of Physical Chemistry C, Vol. 123, Issue 23 https://doi.org/10.1021/acs.jpcc.9b01147	journal	May 2019
Efficient Computational Screening of Organic Polymer Photovoltaics Kanal, Ilana Y.; Owens, Steven G.; Bechtel, Jonathon S. The Journal of Physical Chemistry Letters, Vol. 4, Issue 10 https://doi.org/10.1021/jz400215j	journal	April 2013
Computational modelling of donor–acceptor conjugated polymers through engineered backbone manipulations based on a thiophene–quinoxaline alternating copolymer Zhuang, Wenliu; Lundin, Angelica; Andersson, Mats R. J. Mater. Chem. A, Vol. 2, Issue 7 https://doi.org/10.1039/c3ta14456a	journal	January 2014
GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions Bannwarth, Christoph; Ehlert, Sebastian; Grimme, Stefan Journal of Chemical Theory and Computation, Vol. 15, Issue 3 https://doi.org/10.1021/acs.jctc.8b01176	journal	January 2019
PubChemQC Project: A Large-Scale First-Principles Electronic Structure Database for Data-Driven Chemistry Nakata, Maho; Shimazaki, Tomomi Journal of Chemical Information and Modeling, Vol. 57, Issue 6 https://doi.org/10.1021/acs.jcim.7b00083	journal	May 2017
Genetic algorithms in chemometrics and chemistry: a review Leardi, Riccardo Journal of Chemometrics, Vol. 15, Issue 7 https://doi.org/10.1002/cem.651	journal	January 2001
First-Principles Molecular Structure Search with a Genetic Algorithm Supady, Adriana; Blum, Volker; Baldauf, Carsten Journal of Chemical Information and Modeling, Vol. 55, Issue 11 https://doi.org/10.1021/acs.jcim.5b00243	journal	November 2015
Genetic algorithms: principles of natural selection applied to computation Forrest, S. Science, Vol. 261, Issue 5123 https://doi.org/10.1126/science.8346439	journal	August 1993
Analysis of the genetic algorithm method of molecular conformation determination McGarrah, D. B.; Judson, R. S. Journal of Computational Chemistry, Vol. 14, Issue 11 https://doi.org/10.1002/jcc.540141115	journal	November 1993
cluster : Searching for Unique Low Energy Minima of Structures Using a Novel Implementation of a Genetic Algorithm Kanters, René P. F.; Donald, Kelling J. Journal of Chemical Theory and Computation, Vol. 10, Issue 12 https://doi.org/10.1021/ct500744k	journal	November 2014
GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction Curtis, Farren; Li, Xiayue; Rose, Timothy Journal of Chemical Theory and Computation, Vol. 14, Issue 4 https://doi.org/10.1021/acs.jctc.7b01152	journal	February 2018
Populating Chemical Space with Peptides Using a Genetic Algorithm Capecchi, Alice; Zhang, Alain; Reymond, Jean-Louis Journal of Chemical Information and Modeling, Vol. 60, Issue 1 https://doi.org/10.1021/acs.jcim.9b01014	journal	December 2019
Illuminating elite patches of chemical space Verhellen, Jonas; Van den Abeele, Jeriek Chemical Science, Vol. 11, Issue 42 https://doi.org/10.1039/d0sc03544k	journal	January 2020
A graph-based genetic algorithm and generative model/Monte Carlo tree search for the exploration of chemical space Jensen, Jan H. Chemical Science, Vol. 10, Issue 12 https://doi.org/10.1039/c8sc05372c	journal	January 2019
Chemical space exploration: how genetic algorithms find the needle in the haystack Henault, Emilie S.; Rasmussen, Maria H.; Jensen, Jan H. PeerJ Physical Chemistry, Vol. 2 https://doi.org/10.7717/peerj-pchem.11	journal	July 2020
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations Rappe, A. K.; Casewit, C. J.; Colwell, K. S. Journal of the American Chemical Society, Vol. 114, Issue 25, p. 10024-10035 https://doi.org/10.1021/ja00051a040	journal	December 1992
Benchmarking Semiempirical QM Methods for Calculating the Dipole Moment of Organic Molecules Soyemi, Ademola; Szilvási, Tibor The Journal of Physical Chemistry A, Vol. 126, Issue 11 https://doi.org/10.1021/acs.jpca.1c10144	journal	March 2022
Chemical Space Travel van Deursen, Ruud; Reymond, Jean-Louis ChemMedChem, Vol. 2, Issue 5 https://doi.org/10.1002/cmdc.200700021	journal	May 2007
Inverse molecular design using machine learning: Generative models for matter engineering Sanchez-Lengeling, Benjamin; Aspuru-Guzik, Alán Science, Vol. 361, Issue 6400 https://doi.org/10.1126/science.aat2663	journal	July 2018
Search for Catalysts by Inverse Design: Artificial Intelligence, Mountain Climbers, and Alchemists Freeze, Jessica G.; Kelly, H. Ray; Batista, Victor S. Chemical Reviews, Vol. 119, Issue 11 https://doi.org/10.1021/acs.chemrev.8b00759	journal	October 2018
Comparison of the DFT-SAPT and Canonical EDA Schemes for the Energy Decomposition of Various Types of Noncovalent Interactions Stasyuk, Olga A.; Sedlak, Robert; Guerra, Célia Fonseca Journal of Chemical Theory and Computation, Vol. 14, Issue 7 https://doi.org/10.1021/acs.jctc.8b00034	journal	June 2018

Similar Records

Pareto Optimization of Oligomer Polarizability and Dipole Moment Using a Genetic Algorithm

Journal Article · 2022 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:2246906

Hiener, Danielle C.; Hutchison, Geoffrey R.

Peptide identification via constrained multi-objective optimization: Pareto-based genetic algorithms

Journal Article · 2005 · Concurrency and Computation. Practice & Experience · OSTI ID:876881

Malard, Joel M; Heredia-Langner, Alejandro; Cannon, William R; +2 more

Determining best practices for using genetic algorithms in molecular discovery

Journal Article · 2023 · Journal of Chemical Physics · OSTI ID:2246912

Greenstein, Brianna L.; Elsey, Danielle C.; Hutchison, Geoffrey R.

Related Subjects

Chemistry
Physics

Pareto Optimization of Oligomer Polarizability and Dipole Moment Using a Genetic Algorithm

Citation Formats

References (37)

Similar Records

Related Subjects