첨부 '3' |
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author | Sungnam Park |
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journal | JACS Au |
Homepage | https://ultrafastspec.wixsite.com/spark |
Accurate and reliable prediction of the optical and photophysical properties of organic compounds is important in various research fields. Here, we developed deep learning (DL) optical spectroscopy using a DL model and experimental database to predict seven optical and photophysical properties of organic compounds, namely, the absorption peak position and bandwidth, extinction coefficient, emission peak position and bandwidth, photoluminescence quantum yield (PLQY), and emission lifetime. Our DL model included the chromophore–solvent interaction to account for the effect of local environments on the optical and photophysical properties of organic compounds and was trained using an experimental database of 30 094 chromophore/solvent combinations. Our DL optical spectroscopy made it possible to reliably and quickly predict the aforementioned properties of organic compounds in solution, gas phase, film, and powder with the root mean squared errors of 26.6 and 28.0 nm for absorption and emission peak positions, 603 and 532 cm–1 for absorption and emission bandwidths, and 0.209, 0.371, and 0.262 for the logarithm of the extinction coefficient, PLQY, and emission lifetime, respectively. Finally, we demonstrated how a blue emitter with desired optical and photophysical properties could be efficiently virtually screened and developed by DL optical spectroscopy. DL optical spectroscopy can be efficiently used for developing chromophores and fluorophores in various research areas.
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Mechanical Force for the Transformation of Aziridine into Imine
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A Small Molecule Strategy for Targeting Cancer Stem Cells in Hypoxic Microenvironments and Preventing Tumorigenesis
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Pd3Pb Nanosponges for Selective Conversion of Furfural to Furfuryl Alcohol under Mild Condition
Alloy structures with high catalytic surface areas and tunable surface energies can lead to high catalytic selectivity and activities. Herein, the synthesis of sponge-like Pd3Pb multiframes (Pd3Pb MFs) is reported by using the thermodynamic... -
Deep Learning Optical Spectroscopy Based on Experimental Database: Potential Applications to Molecular Design
Accurate and reliable prediction of the optical and photophysical properties of organic compounds is important in various research fields. Here, we developed deep learning (DL) optical spectroscopy using a DL model and experimental database... -
Wettability of graphene and interfacial water structure
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Synergistic Effects on Lithium Metal Batteries by Preferential Ionic Interactions in Concentrated Bisalt Electrolytes
전소연 (제1저자, 박사과정) Lithium metal batteries (LMBs) have the potential to deliver a greater specific capacity than any commercially used lithium battery. However, excessive dendrite growth and low Coulombic efficiencies (CEs) are majo... -
Operando Raman and UV-Vis spectroscopic investigation of the coloring and bleaching mechanism of self-powered photochromic devices for smart windows
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Ultrafast intraband Auger process in self-doped colloidal quantum dots
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Two-dimensional electronic spectroscopy of bacteriochlorophyll a with synchronized dual mode-locked lasers
How atoms and electrons in a molecule move during a chemical reaction and how rapidly energy is transferred to or from the surroundings can be studied with flashes of laser light. However, despite prolonged efforts to develop various coheren... -
Superexchange Coupling-Induced Enhancements of Thermoelectric Performance in Saturated Molecules
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Fluorescent Diagnostic Probes in Neurodegenerative Diseases
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An Ethacrynic Acid‐Brominated BODIPY Photosensitizer (EA‐BPS) Construct Enhances the Lethality of Reactive Oxygen Species in Hypoxic Tumor‐Targeted Photodynamic Therapy
Despite being a clinically approved intervention for cancer, photodynamic therapy (PDT) still suffers from limitations. Prime among these is a therapeutic response that is mostly oxygen dependent. This limits the utility of PDT in treating h... -
High Ammonia Uptake of a Metal–Organic Framework Adsorbent in a Wide Pressure Range
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Emerging Porous Materials and their Composites for NH3 Gas Removal
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Multiply Charged Conjugated Polyelectrolytes as a Multifunctional Interlayer for Efficient and Scalable Perovskite Solar Cells
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Green-, Red-, and Near-Infrared-Emitting Polymer Dot Probes for Simultaneous Multicolor Cell Imaging with a Single Excitation Wavelength
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Intermetallic PtCu Nanoframes as Efficient Oxygen Reduction Electrocatalysts
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Pt Dopant: Controlling the Ir Oxidation States toward Efficient and Durable Oxygen Evolution Reaction in Acidic Media
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