High‐Efficiency Non‐Fullerene Acceptors Developed by Machine Learning and Quantum Chemistry
Sign Up to like & getrecommendations! Published in 2022 at "Advanced Science"
DOI: 10.1002/advs.202104742
Abstract: Y6 and its derivatives have greatly improved the power conversion efficiency (PCE) of organic photovoltaics (OPVs). Further developing high‐performance Y6 derivative acceptor materials through the relationship between the chemical structures and properties of these materials… read more here.
Keywords: quantum chemistry; chemistry; machine learning; learning quantum ... See more keywords
Serenity: A subsystem quantum chemistry program
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25162
Abstract: We present the new quantum chemistry program Serenity. It implements a wide variety of functionalities with a focus on subsystem methodology. The modular code structure in combination with publicly available external tools and particular design… read more here.
Keywords: program serenity; chemistry program; quantum chemistry; chemistry ... See more keywords
Kylin 1.0: An ab‐initio density matrix renormalization group quantum chemistry program
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27085
Abstract: The accurate evaluation of electron correlations is highly necessary for the proper descriptions of the electronic structures in strongly correlated molecules, ranging from bond‐dissociating molecules, polyradicals, to large conjugated molecules and transition metal complexes. For… read more here.
Keywords: density matrix; quantum chemistry; chemistry; chemistry program ... See more keywords
A four-stages multistep fraught in phase method for quantum chemistry problems
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Mathematical Chemistry"
DOI: 10.1007/s10910-019-01028-x
Abstract: In this paper, we introduce a new four-stages two-step fraught in phase method for the first time in this area. A complete theoretical study is presented, and the capability of the new method is sampled… read more here.
Keywords: phase method; four stages; quantum chemistry; chemistry ... See more keywords
Quantum Chemistry Calculations using Energy Derivatives on Quantum Computers
Sign Up to like & getrecommendations! Published in 2022 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2022.111506
Abstract: Quantum chemistry calculations such as the prediction of molecular properties and modeling of chemical reactions are a few of the critical areas where near-term quantum computers can showcase quantum advantage. We present a method to… read more here.
Keywords: chemistry; energy; chemistry calculations; quantum chemistry ... See more keywords
Prediction on the mutagenicity of nitroaromatic compounds using quantum chemistry descriptors based QSAR and machine learning derived classification methods.
Sign Up to like & getrecommendations! Published in 2019 at "Ecotoxicology and environmental safety"
DOI: 10.1016/j.ecoenv.2019.109822
Abstract: Nitroaromatic compounds (NACs) are an important type of environmental organic pollutants. However, it is lack of sufficient information relating to their potential adverse effects on human health and the environment due to the limited resources.… read more here.
Keywords: classification; quantum chemistry; chemistry; nitroaromatic compounds ... See more keywords
Using machine learning and quantum chemistry descriptors to predict the toxicity of ionic liquids.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of hazardous materials"
DOI: 10.1016/j.jhazmat.2018.03.025
Abstract: Large-scale application of ionic liquids (ILs) hinges on the advancement of designable and eco-friendly nature. Research of the potential toxicity of ILs towards different organisms and trophic levels is insufficient. Quantitative structure-activity relationships (QSAR) model… read more here.
Keywords: machine; quantum chemistry; chemistry; toxicity ... See more keywords
Quantum Chemistry-Informed Active Learning to Accelerate the Design and Discovery of Sustainable Energy Storage Materials
Sign Up to like & getrecommendations! Published in 2020 at "Chemistry of Materials"
DOI: 10.1021/acs.chemmater.0c00768
Abstract: We employed density functional theory (DFT) to compute oxidation potentials of 1400 homobenzylic ether molecules to search for the ideal sustainable redoxmer design. The generated data were used to construct an active learning model based… read more here.
Keywords: active learning; quantum chemistry; chemistry; learning accelerate ... See more keywords
Recent Progress in Quantum Chemistry Modeling on the Pyrolysis Mechanisms of Lignocellulosic Biomass
Sign Up to like & getrecommendations! Published in 2020 at "Energy & Fuels"
DOI: 10.1021/acs.energyfuels.0c01948
Abstract: Pyrolysis of lignocellulose biomass to produce various fuels and chemicals has gained increasing interest in recent decades. An in-depth understanding of the biomass pyrolysis reaction mechanisms i... read more here.
Keywords: progress quantum; pyrolysis; biomass; quantum chemistry ... See more keywords
CalcUS: An Open-Source Quantum Chemistry Web Platform
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.1c01502
Abstract: Computational chemistry is an increasingly active field due to the improvement of computing resources and theoretical tools. However, its use remains usually limited to technically inclined users due to the technical challenges of preparing, launching,… read more here.
Keywords: quantum chemistry; open source; chemistry; calcus open ... See more keywords
Fermi.jl: A Modern Design for Quantum Chemistry.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00719
Abstract: Approximating molecular wave functions involves heavy numerical effort; therefore, codes for such tasks are written completely or partially in efficient languages such as C, C++, and Fortran. While these tools are dominant throughout quantum chemistry… read more here.
Keywords: fermi modern; design; chemistry; quantum chemistry ... See more keywords