Spatially Confined Face‐Selective Growth of Large‐Area 2D Organic Molecular Crystals in a Supramolecular Gel for Highly Efficient Flexible Photodetection
Sign Up to like & getrecommendations! Published in 2022 at "Advanced Science"
DOI: 10.1002/advs.202203662
Abstract: 2D organic molecular crystals (2DOMCs) are promising materials for the fabrication of high‐performance optoelectronic devices. However, the growth of organic molecules into 2DOMCs remains a challenge because of the difficulties in controlling their self‐assembly with… read more here.
Keywords: supramolecular gel; growth; organic molecular; large area ... See more keywords
Origin of Intense Luminescence from Supramolecular 2D Molecular Crystals.
Sign Up to like & getrecommendations! Published in 2021 at "Small"
DOI: 10.1002/smll.202103212
Abstract: Luminescence enhancement in 2D molecular crystals (2D crystals) is promising for a variety of optical applications, yet the availability is limited because of unclear mechanism and inefficient design strategy of luminescence control. Herein, the room… read more here.
Keywords: molecular crystals; phosphorescence; luminescence; room temperature ... See more keywords
Aggregation‐Dependent Dielectric Permittivity in 2D Molecular Crystals
Sign Up to like & getrecommendations! Published in 2022 at "Small Methods"
DOI: 10.1002/smtd.202101198
Abstract: The functionality of 2D molecular crystal‐based devices crucially depends on their intrinsic properties, such as molecular energy levels, light absorption efficiency, and dielectric permittivity, which are highly sensitive to molecular aggregation. Here, it is demonstrated… read more here.
Keywords: dielectric permittivity; aggregation; permittivity; aggregation dependent ... See more keywords
Molecular dynamics simulations of ferroelectricity in di-isopropyl-ammonium halide molecular crystals
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2019.06.019
Abstract: Abstract Ferroelectric molecular crystals are a promising class of materials with lower cost and environment-friendly preparation process. In this work, by combining first-principles calculations and molecular dynamics simulations, we report a systematic study of of… read more here.
Keywords: ferroelectricity; molecular crystals; isopropyl ammonium; dynamics simulations ... See more keywords
Topological solitons in chain molecular crystals with stoichiometric obstacles and hydrogen bonds
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2020.109514
Abstract: Abstract The present paper examines molecular motion mechanisms in lamellar molecular crystals of undecylenic acid. Thermophysical, dielectric, and infrared spectroscopy methods were used to demonstrate the presence of a relaxation process in crystals of undecylenic… read more here.
Keywords: hydrogen bonds; molecular crystals; solitons chain; chain molecular ... See more keywords
Structural Origins of Elastic and 2D Plastic Flexibility of Molecular Crystals Investigated with Two Polymorphs of Conformationally Rigid Coumarin
Sign Up to like & getrecommendations! Published in 2021 at "Chemistry of Materials"
DOI: 10.1021/acs.chemmater.0c04560
Abstract: Understanding the structural origins of diverse mechanical behaviors of organic crystals is critical for designing functional materials for a number of technological applications. To facilitate thi... read more here.
Keywords: structural origins; molecular crystals; flexibility molecular; plastic flexibility ... See more keywords
Improved Electrostatic Embedding for Fragment-Based Chemical Shift Calculations in Molecular Crystals.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00677
Abstract: Fragment-based methods predict nuclear magnetic resonance (NMR) chemical shielding tensors in molecular crystals with high accuracy and computational efficiency. Such methods typically employ electrostatic embedding to mimic the crystalline environment, and the quality of the… read more here.
Keywords: electrostatic embedding; molecular crystals; fragment based; chemical shift ... See more keywords
Toward a Reliable Description of the Lattice Vibrations in Organic Molecular Crystals: The Impact of van der Waals Interactions.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00484
Abstract: This work assesses the reliability of different van der Waals (vdW) methods to describe lattice vibrations of molecular crystals in the framework of density functional theory (DFT). To accomplish this task, calculated and experimental lattice… read more here.
Keywords: van der; der waals; molecular crystals; lattice vibrations ... See more keywords
Cohesive Properties of Ionic Liquids Calculated from First Principles.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00625
Abstract: Low volatility of ionic liquids (ILs), being one of their most valuable properties, is also the principle factor making reliable measurements of vapor pressures and vaporization (or sublimation) enthalpies of ILs extremely difficult. Alternatively, vaporization… read more here.
Keywords: sublimation; molecular crystals; cohesive properties; ionic liquids ... See more keywords
Effect of pH on the Surface Layer of Molecular Crystals at the Solid-Liquid Interface.
Sign Up to like & getrecommendations! Published in 2022 at "Molecular pharmaceutics"
DOI: 10.1021/acs.molpharmaceut.2c00087
Abstract: Dissolution of solid matter into aqueous solution is one of the most challenging physicochemical aspects related to drug development. While influenced by several parameters, the effect of pH remains the most important one to be… read more here.
Keywords: effect; molecular crystals; solid liquid; surface ... See more keywords
Tuning Light-Driven Motion and Bending in Macroscale-Flexible Molecular Crystals Based on a Cocrystal Approach.
Sign Up to like & getrecommendations! Published in 2018 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.8b05804
Abstract: Flexible molecular crystals with stimuli-responsive properties are highly desirable; however, uncovering them is still a challenging goal. Herein, we report a cocrystal approach to obtain elastic molecular crystals that exhibit light-induced fluorescence changes and dynamic… read more here.
Keywords: motion; molecular crystals; cocrystal approach; light driven ... See more keywords