☆ 4.6 Article

Role of Preaggregation in Single-Molecule Photoredox Catalysis

JOURNAL OF PHYSICAL CHEMISTRY C (2023)

相关参考文献

注意：仅列出部分参考文献，下载原文获取全部文献信息。

Review Chemistry, Multidisciplinary

Rational Design of Photocatalysts for Controlled Polymerization: Effect of Structures on Photocatalytic Activities

Chenyu Wu et al.

Summary: The use of photocatalysts in controlled polymerization has provided new opportunities for sophisticated macromolecular synthesis. The rational design of photocatalysts based on the knowledge of structure-property-performance relationships allows for rapid and economic tuning of the performance and functionality of polymerization systems, thus advancing polymer science.

CHEMICAL REVIEWS (2022)

添加到收藏夹

Review Chemistry, Organic

Light as a Tool in Organic Photocatalysis: Multi-Photon Excitation and Chromoselective Reactions

Yevheniia Markushyna et al.

Summary: Photoredox catalysis has evolved into a mature field in chemistry, particularly in organic synthesis where sustainable alternatives to conventional methods are being developed. The selection of irradiation conditions, including mode, intensity, and wavelength, plays a crucial role in the outcome of photocatalytic reactions. By controlling these conditions, researchers can influence the reaction mechanism and access highly reactive species that are otherwise difficult to obtain.

EUROPEAN JOURNAL OF ORGANIC CHEMISTRY (2022)

添加到收藏夹

Article Chemistry, Physical

Tailoring intersystem crossing of perylenediimide through chalcogen-substitution at bay-position: A theoretical perspective

Raka Ahmed et al.

Summary: This study reveals that introducing chalcogen bay-substituted PDIs can improve ISC efficiency and enhance triplet quantum yield, which is beneficial for designing novel triplet photosensitizers.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Accurate non-adiabatic couplings from optimally tuned range-separated hybrid functionals

Bernhard Kretz et al.

Summary: Accurate non-adiabatic couplings can be calculated using the optimally tuned range-separated hybrid functionals within the framework of linear-response time-dependent density functional theory, providing an efficient alternative to wave-function-based techniques in the modeling of radiationless decay mechanisms in photochemical processes.

JOURNAL OF CHEMICAL PHYSICS (2022)

添加到收藏夹

Article Chemistry, Physical

Accurate Molecular Geometries in Complex Excited-State Potential Energy Surfaces from Time-Dependent Density Functional Theory

Bernhard Kretz et al.

Summary: In this study, it is suggested that using time-dependent density functional theory with optimally tuned range-separated hybrid functionals can accurately obtain excited-state molecular geometries, particularly in cases involving complex excited-state potential energy surfaces with local and charge-transfer excitations.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

添加到收藏夹

Article Multidisciplinary Sciences

Hot exciplexes in U-shaped TADF molecules with emission from locally excited states

A. Lennart Schleper et al.

Summary: The study proposes a method called hot exciplexes to achieve fast emission and high color purity simultaneously in modern opto-electronic devices. By coupling donor and acceptor moieties to an anthracene bridge, hot exciplexes with large T-1 to T-2 spacing can be produced, offering potential for improving the performance of TADF emitters.

NATURE COMMUNICATIONS (2021)

添加到收藏夹

Article Chemistry, Physical

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Evgeny Epifanovsky et al.

Summary: This article summarizes the technical advances in the fifth major release of the Q-Chem quantum chemistry program package, which includes developments since 2015. Q-Chem 5 features a variety of new many-body methods, core-level spectroscopy modeling tools, vibronic spectrum calculation methods, high-performance capabilities, and support for multithreaded parallelism. The software is continuously evolving with the support of an open teamware model and increasingly modular design, backed by a community of over 100 active academic developers.

JOURNAL OF CHEMICAL PHYSICS (2021)

添加到收藏夹

Review Chemistry, Multidisciplinary

Multi-Photon Excitation in Photoredox Catalysis: Concepts, Applications, Methods

Felix Glaser et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

添加到收藏夹

Article Chemistry, Multidisciplinary

Consecutive Photoinduced Electron Transfer (conPET): The Mechanism of the Photocatalyst Rhodamine 6G

Fabian Brandl et al.

CHEMISTRY-A EUROPEAN JOURNAL (2020)

添加到收藏夹

Article Nanoscience & Nanotechnology

Donor-Acceptor Distance-Dependent Charge Transfer Dynamics Controlled by Metamaterial Structures

Kwang Jin Lee et al.

ACS PHOTONICS (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Single-molecule photoredox catalysis

Josef Haimerl et al.

CHEMICAL SCIENCE (2019)

添加到收藏夹

Article Chemistry, Multidisciplinary

Dielectric Screening Meets Optimally Tuned Density Functionals

Leeor Kronik et al.

ADVANCED MATERIALS (2018)

添加到收藏夹

Article Chemistry, Physical

B97-3c: A revised low-cost variant of the B97-D density functional method

Jan Gerit Brandenburg et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

添加到收藏夹

Article Chemistry, Physical

Prediction of electronic couplings for molecular charge transfer using optimally tuned range-separated hybrid functionals

Debashree Manna et al.

MOLECULAR PHYSICS (2018)

添加到收藏夹

Review Chemistry, Physical

Photocatalysis: Basic Principles, Diverse Forms of Implementations and Emerging Scientific Opportunities

Shasha Zhu et al.

ADVANCED ENERGY MATERIALS (2017)

添加到收藏夹

Article Chemistry, Multidisciplinary

Chromoselective Photocatalysis: Controlled Bond Activation through Light-Color Regulation of Redox Potentials

Indrajit Ghosh et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2016)

添加到收藏夹

Article Chemistry, Physical

Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory

Daniel G. A. Smith et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)

添加到收藏夹

Article Chemistry, Physical

Consistent structures and interactions by density functional theory with small atomic orbital basis sets

Stefan Grimme et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

添加到收藏夹

Article Chemistry, Physical

Singlet Exciton Diffusion in Organic Crystals Based on Marcus Transfer Rates

Vera Stehr et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

添加到收藏夹

Article Chemistry, Physical

Outer-valence Electron Spectra of Prototypical Aromatic Heterocycles from an Optimally Tuned Range-Separated Hybrid Functional

David A. Egger et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

添加到收藏夹

Article Chemistry, Physical

Calculation from First-Principles of Golden Rule Rate Constants for Photoinduced Subphthalocyanine/Fullerene Interfacial Charge Transfer and Recombination in Organic Photovoltaic Cells

Myeong H. Lee et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2014)

添加到收藏夹

Article Multidisciplinary Sciences

Reduction of aryl halides by consecutive visible light-induced electron transfer processes

Indrajit Ghosh et al.

SCIENCE (2014)

添加到收藏夹

Article Chemistry, Physical

Calculation from First Principles of Intramolecular Golden-Rule Rate Constants for Photo-Induced Electron Transfer in Molecular Donor- Acceptor Systems

Myeong H. Lee et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2013)

添加到收藏夹

Article Chemistry, Physical

Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals

Leeor Kronik et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)

添加到收藏夹

Article Physics, Multidisciplinary

Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional

Sivan Refaely-Abramson et al.

PHYSICAL REVIEW LETTERS (2012)

添加到收藏夹

Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

添加到收藏夹

Article Chemistry, Physical

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

添加到收藏夹

Article Physics, Multidisciplinary

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method

Tamar Stein et al.

PHYSICAL REVIEW LETTERS (2010)

添加到收藏夹

Article Chemistry, Multidisciplinary

Dissecting and reducing the heterogeneity of excited-state energy transport in DNA-Based photonic wires

Mike Heilemann et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)

添加到收藏夹

Article Optics

Direct optimization method to study constrained systems within density-functional theory

Q Wu et al.

PHYSICAL REVIEW A (2005)

添加到收藏夹

© Peeref 2019-2024. All rights reserved.