Performances of Density Functional Tight-Binding Methods for Describing Ground and Excited State Geometries of Organic Molecules-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Performances of Density Functional Tight-Binding Methods for Describing Ground and Excited State Geometries of Organic Molecules

Published:2019-10-21 Issue:11 Volume:15 Page:6267-6276
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Fihey Arnaud¹,Jacquemin Denis²^ORCID

Affiliation:

1. Institut des Sciences Chimiques de Rennes, UMR 6226 CNRS, Université de Rennes 1, 263 Av. du Général Leclerc, 35042 Cedex Rennes, France

2. Laboratoire CEISAM - UMR CNRS 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, 44322 Cedex 3 Nantes, France

Funder

Region des Pays de la Loire

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00688

Reference78 articles.

1. The calculations of excited-state properties with Time-Dependent Density Functional Theory

2. Dye chemistry with time-dependent density functional theory

3. Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon

4. Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme

5. Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

Cited by 12 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. Density-functional tight-binding molecular dynamics study on fixation reaction of CO2 to styrene oxide catalyzed by Mg-MOF-74 metal-organic framework;Chemistry Letters;2024-01

2. Long-range corrected fragment molecular orbital density functional tight-binding method for excited states in large molecular systems;The Journal of Chemical Physics;2023-01-27

3. Data-driven approach for benchmarking DFTB-approximate excited state methods;Physical Chemistry Chemical Physics;2023

4. On application of deep learning to simplified quantum-classical dynamics in electronically excited states;Machine Learning: Science and Technology;2021-07-14

5. Understanding intermolecular interactions of large systems in ground state and excited state by using density functional based tight binding methods;The Journal of Chemical Physics;2021-05-21

同舟云学术

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