First-principles modeling of molecular crystals: structures and stabilities, temperature and pressure
Author:
Affiliation:
1. Fritz-Haber-Institut der Max-Planck-Gesellschaft; Berlin Germany
2. Physics and Materials Science Research Unit; University of Luxembourg; Luxembourg City Luxembourg
3. The Cambridge Crystallographic Data Centre; Cambridge UK
Funder
Deutsche Forschungsgemeinschaft under the program DFG-SPP 1807
Publisher
Wiley
Subject
Materials Chemistry,Computational Mathematics,Physical and Theoretical Chemistry,Computer Science Applications,Biochemistry
Reference135 articles.
1. Ritonavir: an extraordinary example of conformational polymorphism;Bauer;Pharm Res,2001
2. Understanding the terahertz spectra of crystalline pharmaceuticals: terahertz spectroscopy and solid-state density functional theory study of (S)-(+)-ibuprofen and (RS)-ibuprofen;King;J Pharm Sci,2011
3. Terahertz spectroscopy of explosives and drugs;Davies;Mater Today,2008
4. Organic thin film transistors for large area electronics;Dimitrakopoulos;Adv Mater,2002
5. Functionalized acenes and heteroacenes for organic electronics;Anthony;Chem Rev,2006
Cited by 149 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. Bond Lengths and Dipole Moments of Diatomic Molecules under Isotropic Pressure with the XP-PCM and GOSTSHYP Models;Journal of Chemical Theory and Computation;2024-08-27
2. How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?;Physical Review Letters;2024-07-23
3. Neutron scattering and neural-network quantum molecular dynamics investigation of the vibrations of ammonia along the solid-to-liquid transition;Nature Communications;2024-05-09
4. Global machine learning potentials for molecular crystals;The Journal of Chemical Physics;2024-04-16
5. First-Principles Models of Polymorphism of Pharmaceuticals: Maximizing the Accuracy-to-Cost Ratio;Journal of Chemical Theory and Computation;2024-03-26
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