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Predicting band gaps of MOFs on small data by deep transfer learning with data augmentation strategies

RSC advances, 2023-06, Vol.13 (25), p.16952-16962

2023

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Computational Studies on the Mechanism and Origin of the Different Regioselectivities of Manganese Porphyrin-Catalyzed C–H Bond Hydroxylation and Amidation of Equilenin Acetate

Journal of organic chemistry, 2020-12, Vol.85 (23), p.14879-14889

2020

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Deep transfer learning for predicting frontier orbital energies of organic materials using small data and its application to porphyrin photocatalysts

Physical chemistry chemical physics : PCCP, 2023-04, Vol.25 (15), p.1536-1549

2023

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Relay catalysis of hydrocarbon oxidation using O2 in the confining domain of 3D metalloporphyrin-based metal-organic frameworks with bimetallic catalytic centers

Chemical engineering science, 2022-10, Vol.260, p.117825, Article 117825

2022

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Mechanistic Study of Chemoselectivity for Carbon Radical Hydroxylation versus Chlorination with FeIII(OH)(Cl) Complexes

Chemistry, an Asian journal, 2023-03, Vol.18 (6), p.e202201311-n/a

2023

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Double boron–oxygen-fused polycyclic aromatic hydrocarbons: skeletal editing and applications as organic optoelectronic materials

Nature communications, 2023-11, Vol.14 (1), p.7089-7089, Article 7089

2023

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Understanding the structures and aromaticity of heteroporphyrins with computations

Organic & biomolecular chemistry, 2020-06, Vol.18 (23), p.4415-4422

2020

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Selective Solvent-Free and Additive-Free Oxidation of Primary Benzylic C–H Bonds with O2 Catalyzed by the Combination of Metalloporphyrin with N-Hydroxyphthalimide

Catalysis letters, 2020-11, Vol.150 (11), p.3096-3111

2020

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Mechanism and stereoselectivity of benzylic C-H hydroxylation by Ru-porphyrin: a computational study

Organic & biomolecular chemistry, 2020-01, Vol.18 (2), p.346-352

2020

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Exploring Bayesian Optimization for Photocatalytic Reduction of CO2

Processes, 2023-09, Vol.11 (9), p.2614

2023

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Computational insights into the dual reactivity of 1,2,3,4-tetrazole: a metalloporphyrin-catalyzed click reaction and denitrogenative annulation

Organic Chemistry Frontiers, 2023-10, Vol.10 (20), p.5055-5063

2023

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Computational Exploration of Dirhodium Complex-Catalyzed Selective Intermolecular Amination of Tertiary vs. Benzylic C-H Bonds

Molecules (Basel, Switzerland), 2023-02, Vol.28 (4), p.1928

2023

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Microwave-assisted Natural Deep Eutectic Solvents Pretreatment Followed by Hydrodistillation Coupled with GC-MS for Analysis of Essential Oil from Turmeric (Curcuma longa L.)

Journal of Oleo Science, 2021, Vol.70(10), pp.1481-1494

2021

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Synthesis, characterization and spectral properties of substituted tetraphenylporphyrin iron chloride complexes

Molecules (Basel, Switzerland), 2011-04, Vol.16 (4), p.2960-2970

2011

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A mechanistic study of the manganese porphyrin-catalyzed C–H isocyanation reaction

Organic Chemistry Frontiers, 2021-04, Vol.8 (8), p.1858-1866

2021

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Computational insights into different regioselectivities in the Ir-porphyrin-catalyzed C–H insertion reaction of quinoid carbene

Organic Chemistry Frontiers, 2022-02, Vol.9 (4), p.1143-1151

2022

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Simultaneous quantitative structure‐activity relationship analysis of catalyst activity and selectivity in the direct oxidation of C―H bonds

Journal of chemometrics, 2019-08, Vol.33 (8), p.n/a

2019

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Exploring Deep Learning for Metalloporphyrins: Databases, Molecular Representations, and Model Architectures

Catalysts, 2022-11, Vol.12 (11), p.1485

2022

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To correlate and predict the potential and new functions of traditional Chinese medicine formulas based on similarity indices

Journal of chemometrics, 2018-11, Vol.32 (11), p.n/a

2018

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A theoretical study of the ligand-controlled palladium-catalysed regiodivergent synthesis of dibenzosilepin derivatives

Dalton transactions : an international journal of inorganic chemistry, 2023-01, Vol.52 (3), p.737-746

2023

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Non-targeted Detection of Multiple Frauds in Orange Juice Using Double Water-Soluble Fluorescence Quantum Dots and Chemometrics

Food analytical methods, 2019-11, Vol.12 (11), p.2614-2622

2019

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Efficient Inhibition of Deep Conversion of Partial Oxidation Products in C-H Bonds’ Functionalization Utilizing O2 via Relay Catalysis of Dual Metalloporphyrins on Surface of Hybrid Silica Possessing Capacity for Product Exclusion

Biomimetics (Basel, Switzerland), 2024-05, Vol.9 (5), p.272

2024

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An artificial intelligence platform for automated PFAS subgroup classification: A discovery tool for PFAS screening

The Science of the total environment, 2024-04, Vol.921, p.171229-171229, Article 171229

2024

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Synergetic catalytic oxidation of C-H bonds in cycloalkanes and alkyl aromatics by dimetallic active sites in 3D metalloporphyrinic MOFs employing O2 as oxidant with increased conversion and unconsumed selectivity

Molecular catalysis, 2023-01, Vol.535, p.112853, Article 112853

2023

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Selective and Efficient Catalytic Oxygenation of Alkyl Aromatics Employing H2O2 Catalyzed by Simple Porphyrin Iron(II) under Mild Conditions

Processes, 2023-04, Vol.11 (4), p.1187

2023

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Predicting band gaps of MOFs on small data by deep transfer learning with data augmentation strategies

Computational Studies on the Mechanism and Origin of the Different Regioselectivities of Manganese Porphyrin-Catalyzed C–H Bond Hydroxylation and Amidation of Equilenin Acetate

Deep transfer learning for predicting frontier orbital energies of organic materials using small data and its application to porphyrin photocatalysts

Relay catalysis of hydrocarbon oxidation using O2 in the confining domain of 3D metalloporphyrin-based metal-organic frameworks with bimetallic catalytic centers

Mechanistic Study of Chemoselectivity for Carbon Radical Hydroxylation versus Chlorination with FeIII(OH)(Cl) Complexes

Double boron–oxygen-fused polycyclic aromatic hydrocarbons: skeletal editing and applications as organic optoelectronic materials

Understanding the structures and aromaticity of heteroporphyrins with computations

Selective Solvent-Free and Additive-Free Oxidation of Primary Benzylic C–H Bonds with O2 Catalyzed by the Combination of Metalloporphyrin with N-Hydroxyphthalimide

Mechanism and stereoselectivity of benzylic C-H hydroxylation by Ru-porphyrin: a computational study

Exploring Bayesian Optimization for Photocatalytic Reduction of CO2

Computational insights into the dual reactivity of 1,2,3,4-tetrazole: a metalloporphyrin-catalyzed click reaction and denitrogenative annulation

Computational Exploration of Dirhodium Complex-Catalyzed Selective Intermolecular Amination of Tertiary vs. Benzylic C-H Bonds

Microwave-assisted Natural Deep Eutectic Solvents Pretreatment Followed by Hydrodistillation Coupled with GC-MS for Analysis of Essential Oil from Turmeric (Curcuma longa L.)

Synthesis, characterization and spectral properties of substituted tetraphenylporphyrin iron chloride complexes

A mechanistic study of the manganese porphyrin-catalyzed C–H isocyanation reaction

Computational insights into different regioselectivities in the Ir-porphyrin-catalyzed C–H insertion reaction of quinoid carbene

Simultaneous quantitative structure‐activity relationship analysis of catalyst activity and selectivity in the direct oxidation of C―H bonds

Exploring Deep Learning for Metalloporphyrins: Databases, Molecular Representations, and Model Architectures

To correlate and predict the potential and new functions of traditional Chinese medicine formulas based on similarity indices

A theoretical study of the ligand-controlled palladium-catalysed regiodivergent synthesis of dibenzosilepin derivatives

Non-targeted Detection of Multiple Frauds in Orange Juice Using Double Water-Soluble Fluorescence Quantum Dots and Chemometrics

Efficient Inhibition of Deep Conversion of Partial Oxidation Products in C-H Bonds’ Functionalization Utilizing O2 via Relay Catalysis of Dual Metalloporphyrins on Surface of Hybrid Silica Possessing Capacity for Product Exclusion

An artificial intelligence platform for automated PFAS subgroup classification: A discovery tool for PFAS screening

Synergetic catalytic oxidation of C-H bonds in cycloalkanes and alkyl aromatics by dimetallic active sites in 3D metalloporphyrinic MOFs employing O2 as oxidant with increased conversion and unconsumed selectivity

Selective and Efficient Catalytic Oxygenation of Alkyl Aromatics Employing H2O2 Catalyzed by Simple Porphyrin Iron(II) under Mild Conditions

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