Exploring the origin of high optical absorption in conjugated polymers
The specific optical absorption of an organic semiconductor is critical to the performance of
organic optoelectronic devices. For example, higher light-harvesting efficiency can lead to …
organic optoelectronic devices. For example, higher light-harvesting efficiency can lead to …
Protodeboronation of heteroaromatic, vinyl, and cyclopropyl boronic acids: pH–rate profiles, autocatalysis, and disproportionation
PA Cox, AG Leach, AD Campbell… - Journal of the …, 2016 - ACS Publications
pH–rate profiles for aqueous–organic protodeboronation of 18 boronic acids, many widely
viewed as unstable, have been studied by NMR and DFT. Rates were pH-dependent, and …
viewed as unstable, have been studied by NMR and DFT. Rates were pH-dependent, and …
Nevae: A deep generative model for molecular graphs
Deep generative models have been praised for their ability to learn smooth latent
representations of images, text, and audio, which can then be used to generate new …
representations of images, text, and audio, which can then be used to generate new …
Theoretical study of the remarkably diverse linkages in lignin
R Parthasarathi, RA Romero, A Redondo… - The Journal of …, 2011 - ACS Publications
Lignin in plant cell walls is a potential renewable source of biofuels, chemicals, and value-
added products. It consists of various aryl ethers, irregularly connected by a variety of …
added products. It consists of various aryl ethers, irregularly connected by a variety of …
Ratiometric Detection of Cr3+ and Hg2+ by a Naphthalimide-Rhodamine Based Fluorescent Probe
Newly synthesized rhodamine derivatives, L 1 and L 2, are found to bind specifically to Hg2+
or Cr3+ in presence of large excess of other competing ions with associated changes in their …
or Cr3+ in presence of large excess of other competing ions with associated changes in their …
A QM/MM approach using the AMOEBA polarizable embedding: from ground state energies to electronic excitations
A fully polarizable implementation of the hybrid quantum mechanics/molecular mechanics
approach is presented, where the classical environment is described through the AMOEBA …
approach is presented, where the classical environment is described through the AMOEBA …
Preorganization and Cooperation for Highly Efficient and Reversible Capture of Low‐Concentration CO2 by Ionic Liquids
Y Huang, G Cui, Y Zhao, H Wang, Z Li… - Angewandte Chemie …, 2017 - Wiley Online Library
A novel strategy based on the concept of preorganization and cooperation has been
designed for a superior capacity to capture low‐concentration CO2 by imide‐based ionic …
designed for a superior capacity to capture low‐concentration CO2 by imide‐based ionic …
Theoretical study of the molecular ordering, paracrystallinity, and charge mobilities of oligomers in different crystalline phases
Molecular ordering and charge transport have been studied computationally for 22
conjugated oligomers fabricated as crystal or thin-film semiconductors. Molecular dynamics …
conjugated oligomers fabricated as crystal or thin-film semiconductors. Molecular dynamics …
Narrow‐Bandgap Chalcogenoviologens for Electrochromism and Visible‐Light‐Driven Hydrogen Evolution
A series of electron‐accepting chalcogen‐bridged viologens with narrow HOMO–LUMO
bandgaps and low LUMO levels is reported. The optoelectronic properties of …
bandgaps and low LUMO levels is reported. The optoelectronic properties of …
Systematic optimization of the substituents on the phenothiazine donor of doubly strapped porphyrin sensitizers: an efficiency over 11% unassisted by any cosensitizer …
Four novel porphyrin dyes XW48–XW51 with a doubly strapped porphyrin framework and
judicious optimization of the substituents of the phenothiazine donor have been synthesized …
judicious optimization of the substituents of the phenothiazine donor have been synthesized …