Bayesian calibration of force fields for molecular simulations
Author:
Publisher
Elsevier
Reference126 articles.
1. From discovery to data: what must happen for molecular simulation to become a mainstream chemical engineering tool;Maginn;AIChE J.,2009
2. A general guidebook for the theoretical prediction of physicochemical properties of chemicals for regulatory purposes;Nieto-Draghi;Chem. Rev.,2015
3. Uncertainty associated with virtual measurements from computational quantum chemistry models;Irikura;Metrologia,2004
4. Evaluation of Measurement Data – Guide to the Expression of Uncertainty in Measurement (GUM);BIPM,2008
5. Uncertainty Quantification for Molecular Dynamics;Patrone,2018
Cited by 10 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. Evaluation of Sampling Algorithms Used for Bayesian Uncertainty Quantification of Molecular Dynamics Force Fields;Journal of Chemical Theory and Computation;2024-06-26
2. Accelerated Bayesian Inference for Molecular Simulations using Local Gaussian Process Surrogate Models;Journal of Chemical Theory and Computation;2024-03-29
3. Impact of Combination Rules, Level of Theory, and Potential Function on the Modeling of Gas- and Condensed-Phase Properties of Noble Gases;Journal of Chemical Theory and Computation;2024-03-13
4. A BAYESIAN CALIBRATION FRAMEWORK WITH EMBEDDED MODEL ERROR FOR MODEL DIAGNOSTICS;International Journal for Uncertainty Quantification;2024
5. A new framework for the assessment of model probabilities of the different crystal plasticity models for lamellar grains in α+β Titanium alloys;Modelling and Simulation in Materials Science and Engineering;2023-04-28
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