Theoretical investigation of polymorph- and coformer-dependent photoluminescence in molecular crystals

Xibo Feng; Axel D Becke; Erin R. Johnson

doi:10.1039/d1ce00383f

Back

Theoretical investigation of polymorph- and coformer-dependent photoluminescence in molecular crystals

Article 2021 en

Abstract

1 min read

A novel density-functional approach provides accurate predictions for the colour zoning of ROY polymorphs and the fluorescence energies of a family of 9-acetylanthracene cocrystals.

Discussion(0)

No comments yet. Be the first to comment.

Related publications

Article1997

Polymorphic Packing Arrangements in a Class of Engineered Organic Crystals

Jonathan A. Zerkowski, John C. MacDonald, George M M Whitesides

Article2016

Energetics of MnO[subscript 2] polymorphs in density functional theory

Daniil A. Kitchaev, Haowei Peng, Yun Liu, Jianwei Sun, John P Perdew, Gerbrand Ceder

Article2012

Oxygen Interactions with Silica Surfaces: Coupled Cluster and Density Functional Investigation and the Development of a New ReaxFF Potential

Anant D. Kulkarni, Donald G Truhlar, Sriram Goverapet Srinivasan, Adri C. T. van Duin, Paul Norman, Thomas E. Schwartzentruber

Article2016

Energetics of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>MnO</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>polymorphs in density functional theory

Daniil A. Kitchaev, Haowei Peng, Yun Liu, Jianwei Sun, John P Perdew, Gerbrand Ceder

Article2017

HLE17: An Improved Local Exchange–Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies

Pragya Verma, Donald G Truhlar