Bun Chan 研究室

主宰者：Bun Chan

理化学研究所・RIKEN Center for Computational Science

AI 要約（直近 5 年の研究成果）

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※ AI（Claude）が、公開されている論文要旨から研究の問い・手法・主要な発見を事実情報として抽出・再構成して自動生成しています。誤りを含む可能性があるため、正確性は研究室公式情報でご確認ください。

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研究成果（86 件）

[2026] Quantum Dot Formation through Controlled Hybrid Perovskite Decomposition within Metal Organic Framework Glass
DOI: https://doi.org/10.1021/acs.chemmater.5c02293
[2026] Melt-sintering of MOF glass–2D nanosheet composites for enhanced processability and gas separation performance
DOI: https://doi.org/10.1039/d6sc00077k
[2026] Oxygen Attachment Dissociation of Protonated Reserpine and Its Analogs
DOI: https://doi.org/10.1002/rcm.70068
[2026] Corrigendum to “Hydrothermal depolymerization of different lignins: Insights into structures and reactivities” [Int. J. Biol. Macromol., Volume 314 (2025), 144293]
DOI: https://doi.org/10.1016/j.ijbiomac.2026.151836
[2026] Filling the Gap of the Heats of Formation for Organophosphorus Species in the NIST Chemistry WebBook with Reliable Quantum-Chemistry Computations
DOI: https://doi.org/10.1021/acs.jpca.6c01968
[2025] Theoretical Study of 1s, 2s, and 2p Core Electron Binding Energies of Third-Period Elements Calculated by the ΔSCF Method, Koopmans’ Theorem, and Slater’s Transition State Theory within the Framework of Hartree–Fock and Kohn–Sham Theory
DOI: https://doi.org/10.1021/acs.jpca.5c01460
[2025] Hydrothermal depolymerization of different lignins: Insights into structures and reactivities
DOI: https://doi.org/10.1016/j.ijbiomac.2025.144293
[2025] Validation of Long-Range-Corrected LC2gau Functional for Koopmans’ Prediction of Core and Valence Ionization Energies with Diverse Data
DOI: https://doi.org/10.1021/acs.jpca.5c01769
[2025] Reliable Quantum-Chemistry Heats of Formation for an Extensive Set of C-, H-, N-, O-, F-, S-, Cl-, Br-Containing Molecules in the NIST Chemistry Webbook
DOI: https://doi.org/10.1021/acs.jpca.5c00476
[2025] Cost-effective methods for accurate calculation of ion-solvent binding energies
DOI: https://doi.org/10.1016/j.cplett.2025.142065

続きを表示（残り 76 件）

[2025] How perfluorination alters PAH stability: Benchmarking DFT with CCSD(T) isomerization energies of perfluorinated PAHs
DOI: https://doi.org/10.1016/j.chemphys.2025.112712
[2025] Selective Aerobic Peroxidation of Styrene Catalyzed by a Cobalt tert-Butylperoxo Complex
DOI: https://doi.org/10.1021/jacsau.5c00139
[2025] Chiroptical Switching in an Enantiomeric Pair of Binaphthylenes Based on Redox-Active 1,8-Naphthalimide Substituents
DOI: https://doi.org/10.1021/acs.jpclett.4c03120
[2025] Cavity formation energy drives the accumulation of amphiphiles at the air–water interface
DOI: https://doi.org/10.1039/d5cc04959h
[2025] Aggregation suppression and enhanced blue emission of perylene in zinc-based coordination polymer glass
DOI: https://doi.org/10.1039/d4cc05790b
[2025] <scp>XTB</scp> Nano‐Reactor for Essential Organic Reactions
DOI: https://doi.org/10.1002/jcc.70269
[2025] XTB Nano‐Reactor for Essential Organic Reactions
[2025] Monolithic Metal Organic Framework TiO2 Crystal Glass Composites for Photocatalytic Micropollutant Removal
DOI: https://doi.org/10.1021/acs.chemmater.5c01293
[2025] Structural Elucidation of Nucleophilic Compounds through Synergistic Coordination and Hydrogen Bonding in a Metal–Organic Framework
DOI: https://doi.org/10.1021/jacs.5c07192
[2024] High-quality reference quantities for the LiTC set of small Li clusters
DOI: https://doi.org/10.1016/j.cplett.2024.141795
[2024] Intermarrying MOF Glass and Lead Halide Perovskites for Artificial Photosynthesis
DOI: https://doi.org/10.1021/jacs.4c12619
[2024] Tandem Mass Spectrometry of Perfluorocarboxylate Anions: Fragmentation Induced by Reactive Species Formed From Microwave Excited Hydrogen and Water Plasmas
DOI: https://doi.org/10.1002/rcm.9953
[2024] Data Quality in the Fitting of Approximate Models: A Computational Chemistry Perspective
DOI: https://doi.org/10.1021/acs.jctc.4c01063
[2024] The Paradox of Global Multireference Diagnostics
DOI: https://doi.org/10.1021/acs.jpca.4c06148
[2024] The Bond Energy of the Carbon Skeleton in Polyaromatic Halohydrocarbon Molecules
DOI: https://doi.org/10.1002/cphc.202400234
[2024] Exploiting the Correlation between the 1s, 2s, and 2p Energies for the Prediction of Core-Level Binding Energies of Si, P, S, and Cl species
DOI: https://doi.org/10.1021/acs.jpca.4c03252
[2024] Ionization of small atmospheric acid–base clusters and its prospective role in seeding the growth of aqueous clusters
DOI: https://doi.org/10.1016/j.ijms.2024.117285
[2024] Limiting factors in the accuracy of <scp>DFT</scp> calculation for redox potentials
DOI: https://doi.org/10.1002/jcc.27320
[2024] Methide Affinity Scale: Key Thermodynamic Data Underpinning Catalysis, Organic Synthesis, and Organometallic and Polymer Chemistry
DOI: https://doi.org/10.1021/acs.jpca.3c05974
[2024] Atomic-resolution structure analysis inside an adaptable porous framework
DOI: https://doi.org/10.1038/s41467-023-44401-w
[2024] Identifying and embedding transferability in data-driven representations of chemical space
DOI: https://doi.org/10.1039/d4sc02358g
[2024] Sorting drug conformers in enzyme active sites: the XTB way
DOI: https://doi.org/10.1039/d4cp00930d
[2024] The spatial dependence of intervalence charge transfer in an electroactive metal–organic framework
DOI: https://doi.org/10.1039/d3ma00770g
[2023] Experimental–theoretical study of laccase as a detoxifier of aflatoxins
DOI: https://doi.org/10.1038/s41598-023-27519-1
[2023] DAPD Set of Pd-Containing Diatomic Molecules: Accurate Molecular Properties and the Great Lengths to Obtain Them
DOI: https://doi.org/10.1021/acs.jctc.3c01060
[2023] Dynamic and static control of the off-target interactions of antisense oligonucleotides using toehold chemistry
DOI: https://doi.org/10.1038/s41467-023-43714-0
[2023] Interfacial alloying between lead halide perovskite crystals and hybrid glasses
DOI: https://doi.org/10.1038/s41467-023-43247-6
[2023] Simple Composite Approach to Efficiently Estimate Basis Set Limit CCSD(T) Harmonic Frequencies and Reaction Thermochemistry
DOI: https://doi.org/10.1021/acs.jpca.3c06027
[2023] Electrochemical proton-coupled electron transfer processes to form neutral radicals of azaphenalenes: pKa values of protonated radicals
DOI: https://doi.org/10.1016/j.electacta.2023.143441
[2023] The verification of delta <scp>SCF</scp> and Slater's transition state theory for the calculation of core ionization energy
DOI: https://doi.org/10.1002/jcc.27228
[2023] Core-Level 2s and 2p Binding Energies of Third-Period Elements (P, S, and Cl) Calculated by Hartree–Fock and Kohn–Sham ΔSCF Theory
DOI: https://doi.org/10.1021/acs.jpca.3c04783
[2023] Counterpoise correction from a practical perspective: is the result worth the cost?
DOI: https://doi.org/10.1071/ch23101
[2023] Seroprevalence of Brucellosis Disease and Lumpy Skin Disease on Cattles at Svay Rieng and Prey Veng Province, Cambodia
DOI: https://doi.org/10.17265/2162-5263/2023.04.003
[2023] Adaptable water networks inside a metal–organic framework for atomic resolution structure elucidation of bioactive compounds
DOI: https://doi.org/10.1107/s2053273323083110
[2023] Compilation of Ionic Clusters with the Rock Salt Structure: Accurate Benchmark Thermochemical Data, Assessment of Quantum Chemistry Methods, and the Convergence Behavior of Lattice Energies
DOI: https://doi.org/10.1021/acs.jpca.3c01880
[2023] Generation and reaction of alanyl radicals in open flasks
DOI: https://doi.org/10.1039/d2cc06211a
[2023] Optimal Small Basis Set and Geometric Counterpoise Correction for DFT Computations
DOI: https://doi.org/10.1021/acs.jctc.3c00298
[2023] The prospects of cation transfer to chalcogen nucleophiles
DOI: https://doi.org/10.1139/cjc-2022-0222
[2023] PAH335 – A diverse database of highly accurate CCSD(T) isomerization energies of 335 polycyclic aromatic hydrocarbons
DOI: https://doi.org/10.1016/j.cplett.2023.140544
[2023] Differentiating the Allyl and Propargyl Groups on α‐Quaternary Carboxylic Acids via Chiral Bifunctional Sulfide‐Catalyzed Kinetic Resolution
DOI: https://doi.org/10.1002/adsc.202300145
[2023] Unraveling the charge transfer variation of tetrathiafulvalene-based organic crystals through fragment charge difference calculation
DOI: https://doi.org/10.1063/5.0138605
[2023] Evaluation of Smallholder Farmers’ Awareness of Cattle Diseases in Svay Rieng and Prey Veng Provinces, Cambodia
DOI: https://doi.org/10.17265/2162-5263/2023.01.004
[2023] The core ionization energies calculated by delta SCF and Slater’s transition state theory
DOI: https://doi.org/10.1063/5.0140032
[2023] Efficient Photothermal Energy Conversion Triggered by near-Infrared Light in a Dithiolene-Based Metal–Organic Framework
DOI: https://doi.org/10.1021/acsmaterialslett.2c00700
[2023] Computational insights into the singlet–triplet energy gaps, ionization energies, and electron affinities for a diverse set of 812 small fullerenes (C 20 –C 50 )
DOI: https://doi.org/10.1039/d3cp01357j
[2022] A step-by-step investigation of sodium chloride clusters: accurate references, assessment of low-cost methods, and convergence from molecule to salt
DOI: https://doi.org/10.1080/00268976.2022.2088422
[2022] Searching for a Reliable Density Functional for Molecule–Environment Interactions, Found B97M-V/def2-mTZVP
DOI: https://doi.org/10.1021/acs.jpca.2c02032
[2022] High-level quantum chemistry exploration of reduction by group-13 hydrides: insights into the rational design of bio-mimic CO 2 reduction
DOI: https://doi.org/10.1088/2516-1075/ac9bb3
[2022] Modeling the Conformational Preference of the Lignocellulose Interface and Its Interaction with Weak Acids
DOI: https://doi.org/10.1021/acs.jpca.2c00308
[2022] Higher-order transition state approximation
DOI: https://doi.org/10.1063/5.0086173
[2022] Charge transfer in mixed and segregated stacks of tetrathiafulvalene, tetrathianaphthalene and naphthalene diimide: a structural, spectroscopic and computational study
DOI: https://doi.org/10.1039/d2nj00643j
[2022] Performance of local G4(MP2) composite ab initio procedures for fullerene isomerization energies
DOI: https://doi.org/10.1016/j.comptc.2022.113874
[2022] Chiral Bifunctional Selenide Catalysts for Asymmetric Iodolactonizations
DOI: https://doi.org/10.1248/cpb.c22-00049
[2022] High-level quantum chemistry exploration of reduction by group-13 hydrides: insights into the rational design of bio-mimic CO2 reduction
[2022] High-Level Quantum Chemistry Reference Heats of Formation for a Large Set of C, H, N, and O Species in the NIST Chemistry Webbook and the Identification and Validation of Reliable Protocols for Their Rapid Computation
DOI: https://doi.org/10.1021/acs.jpca.2c03846
[2022] Assessment of <scp>DLPNO‐CCSD</scp>(T)‐<scp>F12</scp> and its use for the formulation of the <scp>low‐cost</scp> and reliable <scp>L‐W1X</scp> composite method
DOI: https://doi.org/10.1002/jcc.26892
[2022] Quantification of Photocyclization Kinetics and Its Temperature Dependence in a Cofacial Metal–Organic Framework
DOI: https://doi.org/10.1021/acs.chemmater.2c02528
[2021] Hydride Affinities for Main-Group Hydride Reductants: Assessment of Density Functionals and Trends in Reactivities
DOI: https://doi.org/10.1021/acs.jpca.0c10543
[2021] A cofacial metal–organic framework based photocathode for carbon dioxide reduction
DOI: https://doi.org/10.1039/d0sc04691d
[2021] Polycyclic aromatic hydrocarbons: from small molecules through nano-sized species towards bulk graphene
DOI: https://doi.org/10.1039/d1cp01659h
[2021] A redox-active ionic liquid manifesting charge-transfer interaction between a viologen and carbazole and its effect on the viscosity, ionic conductivity, and redox process of the viologen
DOI: https://doi.org/10.1039/d0sc06244h
[2021] Re-examining the electronic structure of fluorescent tetra-silver clusters in zeolites
DOI: https://doi.org/10.1039/d0cp05105e
[2021] Photo-control of bimolecular reactions: reactivity of the long-lived Rhodamine 6G triplet excited state with ˙NO
DOI: https://doi.org/10.1039/d1cp02626g
[2021] Substituent effects on through-space intervalence charge transfer in cofacial metal–organic frameworks
DOI: https://doi.org/10.1039/d1fd00021g
[2021] The electrochemical reduction of a flexible Mn( <scp>ii</scp> ) salen-based metal–organic framework
DOI: https://doi.org/10.1039/d1dt02589a
[2021] An improved Slater’s transition state approximation
DOI: https://doi.org/10.1063/5.0059934
[2021] Koopmans’-Type Theorem in Kohn–Sham Theory with Optimally Tuned Long-Range-Corrected (LC) Functionals
DOI: https://doi.org/10.1021/acs.jpca.1c01593
[2021] Methylation with Dimethyl Carbonate/Dimethyl Sulfide Mixtures: An Integrated Process without Addition of Acid/Base and Formation of Residual Salts
DOI: https://doi.org/10.1002/cssc.202102538
[2021] Taking Advantage of a Systematic Energy Non-linearity Error in Density Functional Theory for the Calculation of Electronic Energy Levels
DOI: https://doi.org/10.1021/acs.jpca.1c06723
[2021] Non-Enzymatic Kinetic Resolution and Desymmetrization of α-Quaternary Carboxylic Acids via Chiral Bifunctional Sulfide-Catalyzed Bromolactonization
DOI: https://doi.org/10.1246/bcsj.20210347
[2021] Multi-interactive Coordination Network Featuring a Ligand with Topologically Isolated p Orbitals
DOI: https://doi.org/10.1021/acs.inorgchem.1c02468
[2021] Accurate Quantum Chemical Prediction of Gas-Phase Anion Binding Affinities and Their Structure-Binding Relationships
DOI: https://doi.org/10.1021/acs.jpca.1c06648
[2021] Liquid-phase sintering of lead halide perovskites and metal-organic framework glasses
DOI: https://doi.org/10.1126/science.abf4460
[2021] Fluorescence Enhancement through Confined Oligomerization in Nanochannels: An Anthryl Oligomer in a Metal-Organic Framework
DOI: https://doi.org/10.1021/acsmaterialslett.1c00332
[2021] Accurate Thermochemistry for Main-Group Elements up to Xenon with the Wn-P34 Series of Composite Methods
DOI: https://doi.org/10.1021/acs.jctc.1c00598
[2021] Accurate Heats of Formation for Polycyclic Aromatic Hydrocarbons: A High-Level Ab Initio Perspective
DOI: https://doi.org/10.1021/acs.jced.1c00256

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AI 要約（直近 5 年の研究成果）

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研究成果（86 件）

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