Intrinsic Bond Energies from a Bonds-in-Molecules Neural Network
Author:
Affiliation:
1. Department of Chemistry and Biochemistry, The University of Notre Dame du Lac, Notre Dame, Indiana 46556, United States
Publisher
American Chemical Society (ACS)
Subject
General Materials Science,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.7b01072
Reference82 articles.
1. Orbital-free bond breaking via machine learning
2. Finding Density Functionals with Machine Learning
3. Kinetic Energy of Hydrocarbons as a Function of Electron Density and Convolutional Neural Networks
4. Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods
5. Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations
Cited by 97 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. Machine learning estimation of reaction energy barriers;Computational and Theoretical Chemistry;2023-11
2. Optimizing the architecture of Behler–Parrinello neural network potentials;The Journal of Chemical Physics;2023-09-01
3. Deep-learning potentials for proton transport in double-sided graphanol;Journal of Materials Research;2023-08-30
4. Toward Data-Driven Many-Body Simulations of Biomolecules in Solution: N-Methyl Acetamide as a Proxy for the Protein Backbone;Journal of Chemical Theory and Computation;2023-06-29
5. Approaching Coupled Cluster Accuracy with Density Functional Theory Using the Generalized Connectivity-Based Hierarchy;Journal of Chemical Theory and Computation;2023-06-20
1.学者识别学者识别
2.学术分析学术分析
3.人才评估人才评估
"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370
www.globalauthorid.com
TOP
Copyright © 2019-2024 北京同舟云网络信息技术有限公司 京公网安备11010802033243号 京ICP备18003416号-3