A5000294906- Computational Drug Discovery Methods
- Machine Learning in Materials Science
- Crystallization and Solubility Studies
- Chemical Thermodynamics and Molecular Structure
- Free Radicals and Antioxidants
- Catalysis and Oxidation Reactions
- Advanced Combustion Engine Technologies
- Catalysis and Hydrodesulfurization Studies
- Process Optimization and Integration
- Human Motion and Animation
- Synthetic Organic Chemistry Methods
- Catalysis for Biomass Conversion
- Thermochemical Biomass Conversion Processes
- Catalytic Processes in Materials Science
- X-ray Diffraction in Crystallography
- Advanced Chemical Physics Studies
- Cyclopropane Reaction Mechanisms
- RNA and protein synthesis mechanisms
- Biofuel production and bioconversion
- Nanomaterials for catalytic reactions
- Analytical Chemistry and Chromatography
- Chemistry and Chemical Engineering
- Zeolite Catalysis and Synthesis
- Asymmetric Hydrogenation and Catalysis
- CAR-T cell therapy research
Colorado State University
2021-2024
Pukyong National University
2023-2024
McMaster University
2022
National Renewable Energy Laboratory
2019-2020
Korea Advanced Institute of Science and Technology
2001-2020
Government of the Republic of Korea
2020
Daejeon University
2017-2020
University of Seoul
2020
Labor Welfare Corporation
2019
Kootenay Association for Science & Technology
2017-2018
Bond dissociation enthalpies (BDEs) of organic molecules play a fundamental role in determining chemical reactivity and selectivity. However, BDE computations at sufficiently high levels quantum mechanical theory require substantial computing resources. In this paper, we develop machine learning model capable accurately predicting BDEs for fraction second. We perform automated density functional (DFT) calculations the M06-2X/def2-TZVP level 42,577 small molecules, resulting 290,664 BDEs. A...
This study entailed the synthesis of Ru nanocatalyst decorated on Nb-grafted SBA-15. A SBA-15 support with varying Nb contents was utilized as a for nanoparticles. The effect grafting immobilized nanoparticle catalyst systematically investigated, and its catalytic performance in furandicarboxylic acid using 5-hydroxymethylfurfural under base-free reaction conditions evaluated. results indicate increased productivity Ru@Nb-grafted yield exceeding 95%, representing significant advancement...
A minimal subnetwork is extracted from a very complex full network upon exploring the reaction pathways connecting reactants and products with minimum dissociation formation of chemical bonds. Such process reduces computational cost correctly predicts pathway for two representative reactions.
Abstract The stabilities of radicals play a central role in determining the thermodynamics and kinetics many reactions organic chemistry. In this data descriptor, we provide consistent validated quantum chemical calculations for over 200,000 radical species 40,000 associated closed-shell molecules containing C, H, N O atoms. These consist optimized 3D geometries, enthalpies, Gibbs free energy, vibrational frequencies, Mulliken charges spin densities calculated at M06-2X/def2-TZVP level...
Transparent polymers that can match the optical and thermal expansion properties of glass were synthesized for flexible devices.
Hydroxymethylfurfural (HMF) is one of the important renewable platform compounds that can be obtained from biomass feedstocks through glucose conversion catalyzed by Brønsted and Lewis acids. However, it challenging to enhance HMF yield due side reactions. In this study, a systematic approach combining theory experiment was performed investigate influence acids organic solvents on yield. For acid effect, relationship between chemical hardness experimental yields found in rate-limiting step...
We present a powerful method for the conversion of molecular structures from atomic connectivity to bond orders three‐dimensional ( 3D ) geometries. There are number and geometries corresponding given connectivity. To uniquely determine an energetically more favorable one among them, we use general chemical rules without invoking any empirical parameter, which makes our valid organic molecule. Specifically, first assign proper order each pair in so as maximize their sum result is converted...
Basin-hopping sampling has been widely used for searching local minima on a potential energy surface. Reaction intermediates including reactants and products are also composed of reaction path, but their brute-force is too demanding because large degrees freedom. We developed an efficient Monte Carlo basin-hopping method to sample through the fragmentation molecules postanalysis scheme using graph theory with matrix representation molecular structures. The former greatly reduces dimension...
Abstract Machine learning based on big data has emerged as a powerful solution in various chemical problems. We investigated the feasibility of machine models for prediction activation energies gas‐phase reactions. Six different with three types, including artificial neural network, support vector regression, and tree boosting methods, were tested. used structural thermodynamic properties molecules their differences input features without resorting to specific reaction types so maintain most...
A systematic study of heterogeneous Buchwald–Hartwig amination using shape-controlled Pd nanocrystals with distinctly different surface facets is presented.
An integrated experimental and computational study to understand the catalytic upgrading of biomass vapors into high yield alkenes.
Bond dissociation energetics underpin the thermodynamics of chemical transformations where bonds are broken or formed and can also be used to predict reaction rates selectivities.
In augmented reality (AR) applications, a virtual avatar serves as useful medium to represent human in different place. This paper deals with the problem of retargeting motion an avatar. particular, we present novel method that retargets respect object similar shape. To achieve this, developed spatial map defines correspondences between any points 3D spaces around respective objects. The key advantage is it identifies desired locations avatar's body parts for input human. Once created...
The first isomerization reaction of an alkylperoxy (RO
Angularly fused triquinanes were synthesized from linear dienes and phenyl(propynyl)iodonium salt through trimethylenemethane (TMM) diyl mediated [2 + 3] cycloaddition reaction. TMM intermediates obtained alkylidene carbenes generated reactions of alkynyliodonium salts with nucleophiles.
The intramolecular [2+3] cycloaddition reaction of the trimethylenemethane diyl generated from cyclopropanation alkylidene carbene produced linearly fused triquinanes regio- and stereoselectively. current tandem was applied to a 14-step total synthesis hirsutene methallyl alcohol.