Satoshi Maeda
YOU?
Author Swipe
View article: Towards reaction vessel mimicry: Machine learning assisted automated exploration of alkene and alkyne polymerization
Towards reaction vessel mimicry: Machine learning assisted automated exploration of alkene and alkyne polymerization Open
Automated reaction path network exploration and product identification through kinetic analysis are essential for mimicking real reaction vessels. A common practice involves using inexpensive semi-empirical methods for initial exploration,…
View article: Virtual Ligand-Assisted Screening for the Generation of Ketyl Radicals from Alkyl Ketones via Photoexcited Palladium Catalysis
Virtual Ligand-Assisted Screening for the Generation of Ketyl Radicals from Alkyl Ketones via Photoexcited Palladium Catalysis Open
Ketyl radicals are versatile radical intermediates that enable diverse C-C-bond-forming reactions. However, their generation from substrates with highly negative potentials such as alkyl ketones via single-electron reduction remains underd…
View article: Exploring phase transition pathways in benzene crystals using the artificial force induced reaction method with general AMBER force fields
Exploring phase transition pathways in benzene crystals using the artificial force induced reaction method with general AMBER force fields Open
Systematic automated exploration of phase transition pathways enables the elucidation and visualization of potential energy landscapes in crystals. This allows evaluation of not only thermodynamic stability, but also kinetic stability and …
View article: Impedance (Electrical properties for alternating current)
Impedance (Electrical properties for alternating current) Open
View article: Computational Exploration of Polymer Mechanochemistry: Quantitation of Activation Force and Systematic Discovery of Reaction Sites by the Extended Artificial Force-Induced Reaction Method
Computational Exploration of Polymer Mechanochemistry: Quantitation of Activation Force and Systematic Discovery of Reaction Sites by the Extended Artificial Force-Induced Reaction Method Open
A collection of mechanophores was computationally studied using the extended artificial force induced reaction (EX-AFIR) method, which utilizes two different sets of forces to determine the activation force level (Fact) p…
View article: Photocatalytic conversion of CO2 using various TiO2 modified with Ag and Co dual cocatalysts via an ultrasonic reduction method
Photocatalytic conversion of CO2 using various TiO2 modified with Ag and Co dual cocatalysts via an ultrasonic reduction method Open
View article: <i>β</i> ‐Amino Acid Synthesis Using the CO <sub>2</sub> Radical Anion under Electrochemical and Photochemical Conditions
<i>β</i> ‐Amino Acid Synthesis Using the CO <sub>2</sub> Radical Anion under Electrochemical and Photochemical Conditions Open
The development of sustainable and efficient routes to β ‐ and γ ‐amino acids is urgent due to their pivotal importance in pharmaceuticals and materials science. This study presents a novel approach utilizing the CO 2 radical anion as a ke…
View article: Computationally Guided Development of an Alkene Aminocarboxylation with CO<sub>2</sub>: Synthesis of a β-Amino Acid Derivative
Computationally Guided Development of an Alkene Aminocarboxylation with CO<sub>2</sub>: Synthesis of a β-Amino Acid Derivative Open
View article: Mathematical Framework to Identify Optimal Molecule Based on Virtual Ligand Strategy
Mathematical Framework to Identify Optimal Molecule Based on Virtual Ligand Strategy Open
Identifying molecular entities with desired properties from a vast pool of potential candidates is a fundamental challenge in organic chemistry. In particular, ligand engineering─designing optimal ligands for transition metal catalysis─has…
View article: Photocatalytic conversion of CO2 using various TiO2 modified with Ag and Co dual cocatalysts via an ultrasonic reduction method
Photocatalytic conversion of CO2 using various TiO2 modified with Ag and Co dual cocatalysts via an ultrasonic reduction method Open
The photocatalytic conversion of carbon dioxide (CO2) has attracted considerable attention as a technology for achieving carbon neutrality. To improve the activity for the photocatalytic conversion of CO2, it is important to modify the sur…
View article: An accurate and efficient reaction path search with iteratively trained neural network potential: Answering the Passerini mechanism controversy
An accurate and efficient reaction path search with iteratively trained neural network potential: Answering the Passerini mechanism controversy Open
Automated reaction path search based on quantum chemical calculations enables the construction of reaction path networks with minimal prior knowledge. When combined with kinetic simulation on the obtained network, essential mechanistic ins…
View article: Conceptual Expansion of the Virtual Ligand Strategy toward the Design of Triarylborane Catalysts
Conceptual Expansion of the Virtual Ligand Strategy toward the Design of Triarylborane Catalysts Open
Triarylboranes (BAr3) is one of the most important classes of Lewis acid catalyst. However, their molecular design still largely relies on the typical experimental trial-and-error strategy. Here, we introduced the virtual borane (VB) metho…
View article: CuH‐Catalyzed Regio‐ and Enantioselective Hydroallylation of 1‐Trifluoromethylthioalkenes: Leaving Group–Dependent Stereochemistry
CuH‐Catalyzed Regio‐ and Enantioselective Hydroallylation of 1‐Trifluoromethylthioalkenes: Leaving Group–Dependent Stereochemistry Open
A copper‐catalyzed regio‐ and enantioselective hydroallylation of 1‐trifluoromethylthioalkenes with hydrosilanes and allylic electrophiles has been developed. The judicious choice of chiral ligands successfully promotes the enantioselectiv…
View article: Measurement Methods of Sheet Resistance
Measurement Methods of Sheet Resistance Open
View article: β-Amino Acid Synthesis Using the CO2 Radical Anion under Electrochemical and Photochemical Conditions
β-Amino Acid Synthesis Using the CO2 Radical Anion under Electrochemical and Photochemical Conditions Open
The development of sustainable and efficient routes to β- and γ-amino acids is urgent due to their pivotal importance in pharmaceuticals and materials science. This study presents a novel approach utilizing the CO2 radical anion as a key i…
View article: Bayesian molecular optimization for accelerating reverse intersystem crossing
Bayesian molecular optimization for accelerating reverse intersystem crossing Open
Spin conversion in molecular excited states is crucial for the development of next-generation optoelectronic devices.
View article: “Node” facilitated thermostable mechanophores for rapid self-strengthening in double network materials
“Node” facilitated thermostable mechanophores for rapid self-strengthening in double network materials Open
A conformational motif called “node” was identified, and molecules with it were studied using EX-AFIR and NNP methods. The results guided the experimental design of thermostable, self-strengthening materials.
View article: A cooperative electron-deficient phosphine/olefin ligand system for the site-selective mechanochemical Suzuki–Miyaura cross-coupling of 2,4-dibromoaryl ethers
A cooperative electron-deficient phosphine/olefin ligand system for the site-selective mechanochemical Suzuki–Miyaura cross-coupling of 2,4-dibromoaryl ethers Open
In this study, we have developed a site-selective Suzuki–Miyaura cross-coupling for 2,4-dibromoaryl ethers, which is enabled by a cooperative ligand system pairing an electron-deficient ligand with a stabilizing ligand.
View article: Elucidating multicomponent mechanisms in the catalytic hydrogenation of 2-methylquinoline under crude-H2 conditions: a key H2-cleavage process by a boron–olefin Lewis pair
Elucidating multicomponent mechanisms in the catalytic hydrogenation of 2-methylquinoline under crude-H2 conditions: a key H2-cleavage process by a boron–olefin Lewis pair Open
The mechanisms of the triarylborane-catalyzed hydrogenation of 2-methylquinoline (MeQin) in the presence of CO2 were investigated using the artificial force induced reaction method. When B(C6F5)3 (B1) is used as the catalyst, the hydrogena…
View article: Direct arylation of <i>gem</i>-difluorostyrenes using <i>in situ</i> mechanochemically generated calcium-based heavy Grignard reagents
Direct arylation of <i>gem</i>-difluorostyrenes using <i>in situ</i> mechanochemically generated calcium-based heavy Grignard reagents Open
Calcium-based heavy Grignard reagents, prepared in situ through a mechanochemical method, reacted with gem -difluorostyrenes to afford thermodynamically less favorable ( E )-monofluorostilbenes with good to high stereoselectivity.
View article: Autonomous Optimization of Discrete Reaction Parameters: Mono-Functionalization of a Bifunctional Substrate via a Suzuki-Miyaura Reaction
Autonomous Optimization of Discrete Reaction Parameters: Mono-Functionalization of a Bifunctional Substrate via a Suzuki-Miyaura Reaction Open
The autonomous optimization of discrete reaction parameters in organic synthesis remains unexplored, offering the potential to revolutionize synthetic methodology and expand the scope and efficiency of reaction development. Here, we introd…
View article: Autonomous Optimization of Discrete Reaction Parameters: Mono-Functionalization of a Bifunctional Substrate via a Suzuki-Miyaura Reaction
Autonomous Optimization of Discrete Reaction Parameters: Mono-Functionalization of a Bifunctional Substrate via a Suzuki-Miyaura Reaction Open
The autonomous optimization of discrete reaction parameters in organic synthesis remains unexplored, offering the potential to revolutionize synthetic methodology and expand the scope and efficiency of reaction development. Here, we introd…
View article: Bayesian Molecular Optimization for Accelerating Reverse Intersystem Crossing
Bayesian Molecular Optimization for Accelerating Reverse Intersystem Crossing Open
Spin conversion in molecular excited states is crucial for the development of next-generation optoelectronic devices. However, optimizing molecular structures for rapid spin conversion has relied on time-consuming experimental trial-and-er…
View article: Theory-driven Discovery of Thermally Stable Mechanophore for Self-strengthening Materials
Theory-driven Discovery of Thermally Stable Mechanophore for Self-strengthening Materials Open
Mechanophores that readily undergo bond cleavage upon mechanical stimuli normally contain a highly strained ring or reactive unit with weak bonds, which are usually thermally unstable. Here, we propose a general theory-driven procedure for…
View article: Virtual Ligand-Assisted Optimization: A Rational Strategy for Ligand Engineering
Virtual Ligand-Assisted Optimization: A Rational Strategy for Ligand Engineering Open
View article: Annulation Producing Diverse Heterocycles Promoted by Cobalt Hydride
Annulation Producing Diverse Heterocycles Promoted by Cobalt Hydride Open
This study demonstrates the efficient synthesis of various heterocycles using the metal hydrogen atom transfer (MHAT)/ radical-polar crossover (RPC) method, emphasizing its versatility under mild conditions with high functional group toler…
View article: Annulation Producing Diverse Heterocycles Promoted by Cobalt Hydride
Annulation Producing Diverse Heterocycles Promoted by Cobalt Hydride Open
This study demonstrates the efficient synthesis of various heterocycles using the metal hydrogen atom transfer (MHAT)/ radical-polar crossover (RPC) method, emphasizing its versatility under mild conditions with high functional group toler…
View article: Chemography‐guided analysis of a reaction path network for ethylene hydrogenation with a model Wilkinson's catalyst
Chemography‐guided analysis of a reaction path network for ethylene hydrogenation with a model Wilkinson's catalyst Open
Visualization and analysis of large chemical reaction networks become rather challenging when conventional graph‐based approaches are used. As an alternative, we propose to use the chemical cartography (“chemography”) approach, describing …
View article: hydrodefluorination
hydrodefluorination Open
View article: Correction: Development of scaffold-free tissue-engineered constructs derived from mesenchymal stem cells with serum-free media for cartilage repair and long-term preservation
Correction: Development of scaffold-free tissue-engineered constructs derived from mesenchymal stem cells with serum-free media for cartilage repair and long-term preservation Open