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。Aggregation-enhanced adsorption and optoelectronic performance of metal-free organic dye on anatase (101) toward water-splitting purpose: A first-principles investigation
Lei Zhang et al.
APPLIED SURFACE SCIENCE (2020)
A survey on machine learning for data fusion
Tong Meng et al.
INFORMATION FUSION (2020)
An Open Access Data Set Highlighting Aggregation of Dyes on Metal Oxides
Vishwesh Venkatraman et al.
DATA (2020)
Property Prediction of Organic Donor Molecules for Photovoltaic Applications Using Extremely Randomized Trees
Arindam Paul et al.
MOLECULAR INFORMATICS (2019)
Machine Learning Models Based on Molecular Fingerprints and an Extreme Gradient Boosting Method Lead to the Discovery of JAK2 Inhibitors
Minjian Yang et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
Prediction of Absorption Spectrum Shifts in Dyes Adsorbed on Titania
Vishwesh Venkatraman et al.
SCIENTIFIC REPORTS (2019)
Machine Learning (ML)-Assisted Design and Fabrication for Solar Cells
Fan Li et al.
ENERGY & ENVIRONMENTAL MATERIALS (2019)
Rapid, comprehensive screening of ionic liquids towards sustainable applications
Vishwesh Venkatraman et al.
SUSTAINABLE ENERGY & FUELS (2019)
The dye-sensitized solar cell database
Vishwesh Venkatraman et al.
JOURNAL OF CHEMINFORMATICS (2018)
Applying machine learning techniques to predict the properties of energetic materials
Daniel C. Elton et al.
SCIENTIFIC REPORTS (2018)
Designing High-Refractive Index Polymers Using Materials Informatics
Vishwesh Venkatraman et al.
POLYMERS (2018)
Research Progress on Photosensitizers for DSSC
Antonio Carella et al.
FRONTIERS IN CHEMISTRY (2018)
In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning
Qingda Zang et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)
Density functional theory study of adsorption geometries and electronic structures of azo-dye-based molecules on anatase TiO2 surface for dye-sensitized solar cell applications
Pongthep Prajongtat et al.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2017)
Photoinduced excitation and charge transfer processes of organic dyes with siloxane anchoring groups: a combined spectroscopic and computational study
Elena Castellucci et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching
Egon L. Willighagen et al.
JOURNAL OF CHEMINFORMATICS (2017)
Dye aggregation in dye-sensitized solar cells
Lei Zhang et al.
JOURNAL OF MATERIALS CHEMISTRY A (2017)
Computer-aided molecular design of imidazole-based absorbents for CO2 capture
Vishwesh Venkatraman et al.
INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL (2016)
MayaChemTools: An Open Source Package for Computational Drug Discovery
Manish Sud
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2016)
Triphenylamine based dyes for dye sensitized solar cells: A review
Asif Mahmood
SOLAR ENERGY (2016)
Multilayer Dye Aggregation at Dye/TiO2 Interface via π•••π Stacking and Hydrogen Bond and Its Impact on Solar Cell Performance: A DFT Analysis
Lei Zhang et al.
SCIENTIFIC REPORTS (2016)
Phenothiazine-based dyes for efficient dye-sensitized solar cells
Zu-Sheng Huang et al.
JOURNAL OF MATERIALS CHEMISTRY C (2016)
Molecular fingerprint similarity search in virtual screening
Adria Cereto-Massague et al.
METHODS (2015)
Adsorption Properties of p-Methyl Red Monomeric-to-Pentameric Dye Aggregates on Anatase (101) Titania Surfaces: First-Principles Calculations of Dye/TiO2 Photoanode Interfaces for Dye-Sensitized Solar Cells
Lei Zhang et al.
ACS APPLIED MATERIALS & INTERFACES (2014)
Introducing Conformal Prediction in Predictive Modeling. A Transparent and Flexible Alternative to Applicability Domain Determination
Ulf Norinder et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)
Synthesis of Specific Solvatochromic D--A Dyes with Pyridinium Ring as Electron-Withdrawing Group for Dye-Sensitized Solar Cells
Yousuke Ooyama et al.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY (2013)
JSME: a free molecule editor in JavaScript
Bruno Bienfait et al.
JOURNAL OF CHEMINFORMATICS (2013)
What Is the Best Anchoring Group for a Dye in a Dye-Sensitized Solar Cell?
Francesco Ambrosio et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
Adsorption of organic dyes on TiO2 surfaces in dye-sensitized solar cells: interplay of theory and experiment
Chiara Anselmi et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Coumarin derivatives for dye sensitized solar cells: a TD-DFT study
Rocio Sanchez-de-Armas et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Interrater reliability: the kappa statistic
Mary L. McHugh
BIOCHEMIA MEDICA (2012)
Machine learning classification with confidence: Application of transductive conformal predictors to MRI-based diagnostic and prognostic markers in depression
Ilia Nouretdinov et al.
NEUROIMAGE (2011)
Aggregation of Organic Dyes on TiO2 in Dye-Sensitized Solar Cells Models: An Ab Initio Investigation
Mariachiara Pastore et al.
ACS NANO (2010)
Dye-Sensitized Solar Cells
Anders Hagfeldt et al.
CHEMICAL REVIEWS (2010)
Extended-Connectivity Fingerprints
David Rogers et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Electroniic Structure of TiO2 Surfaces and Effect of Molecular Adsorbates Using Different DFT Implementations
Natalia Martsinovich et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Variance estimation of nominal-scale inter-rater reliability with random selection of raters
Kilem Li Gwet
PSYCHOMETRIKA (2008)
Reoptimization of MDL keys for use in drug discovery
JL Durant et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2002)