Optimization of General Molecular Properties in the Equilibrium Geometry Using Quantum Alchemy: An Inverse Molecular Design Approach-Reference-Cited by-同舟云学术

Optimization of General Molecular Properties in the Equilibrium Geometry Using Quantum Alchemy: An Inverse Molecular Design Approach

Published:2023-05-05 Issue:19 Volume:127 Page:4345-4353
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Shiraogawa Takafumi¹^ORCID,Hasegawa Jun-ya¹²^ORCID

Affiliation:

1. Institute for Catalysis, Hokkaido University, N21, W10, Kita-ku, Sapporo, Hokkaido 001-0021, Japan

2. Interdisciplinary Research Center for Catalytic Chemistry, National Institute of Advanced Industrial Science and Technology, Central 5, 1-1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan

Funder

Japan Society for the Promotion of Science

Hokkaido University

Integrated Research Consortium on Chemical Science

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c00205

Reference55 articles.

1. Inverse Strategies for Molecular Design

2. Inverse molecular design using machine learning: Generative models for matter engineering

3. Inverse design in search of materials with target functionalities

4. Approaches for Optimizing the First Electronic Hyperpolarizability of Conjugated Organic Molecules

5. Structure-function relationships for .beta., the first molecular hyperpolarizability

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