Publications by authors named "Chan Bun"

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XTB Nano-Reactor for Essential Organic Reactions.
Bun Chan, Tomohiro Atarashi, Kiko Ito, Shiki Mizuochi, Masafumi Yamashiro

J Comput Chem· December 2025

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Cavity formation energy drives the accumulation of amphiphiles at the air-water interface.
Bun Chan, Nur Afiqah Ahmad, Junming Ho

Chem Commun (Camb)· November 2025

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Structural Elucidation of Nucleophilic Compounds through Synergistic Coordination and Hydrogen Bonding in a Metal-Organic Framework.
Tomoki Nakagawa, Yuki Wada, Bun Chan, Taichi Baba, Kengo Hanaya

J Am Chem Soc· August 2025

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Hydrothermal depolymerization of different lignins: Insights into structures and reactivities.
Yuen Wai Lui, Qingqing Tao, Geoffrey R Akien, Alexander K L Yuen, Alejandro Montoya, Bun Chan

Int J Biol Macromol· June 2025

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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.
Kimihiko Hirao, Dae-Hwan Ahn, Jong-Won Song, Bun Chan, Takahito Nakajima

J Phys Chem A· June 2025

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Validation of Long-Range-Corrected LC2gau Functional for Koopmans' Prediction of Core and Valence Ionization Energies with Diverse Data.
Kimihiko Hirao, Dae-Hwan Ahn, Jong-Won Song, Bun Chan, Takahito Nakajima

J Phys Chem A· May 2025

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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.
Bun Chan

J Phys Chem A· April 2025

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Selective Aerobic Peroxidation of Styrene Catalyzed by a Cobalt -Butylperoxo Complex.
Yunzhou Chen, Huiying Song, Yiming Hao, Matthew Y Lui, Wing-Leung Wong, Bun Chan

JACS Au· March 2025

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Tandem Mass Spectrometry of Perfluorocarboxylate Anions: Fragmentation Induced by Reactive Species Formed From Microwave Excited Hydrogen and Water Plasmas.
Jack G Li, Chris J Bowen, Bun Chan, Hidenori Takahashi, Richard A J O'Hair

Rapid Commun Mass Spectrom· February 2025

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Aggregation suppression and enhanced blue emission of perylene in zinc-based coordination polymer glass.
Jaeho Lee, Zixi Xie, Wengang Huang, Milton Chai, Xuemei Li, Bun Chan

Chem Commun (Camb)· February 2025

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Chiroptical Switching in an Enantiomeric Pair of Binaphthylenes Based on Redox-Active 1,8-Naphthalimide Substituents.
Lyndon A Hall, Hunter J Windsor, Bun Chan, Deanna M D'Alessandro, Girish Lakhwani

J Phys Chem Lett· February 2025

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Intermarrying MOF Glass and Lead Halide Perovskites for Artificial Photosynthesis.
Wengang Huang, Bun Chan, Yuwei Yang, Peng Chen, Jingjing Wang

J Am Chem Soc· January 2025

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Data Quality in the Fitting of Approximate Models: A Computational Chemistry Perspective.
Bun Chan, William Dawson, Takahito Nakajima

J Chem Theory Comput· December 2024

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The Bond Energy of the Carbon Skeleton in Polyaromatic Halohydrocarbon Molecules.
Bun Chan, Amir Karton

Chemphyschem· November 2024

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The Paradox of Global Multireference Diagnostics.
Bun Chan

J Phys Chem A· November 2024

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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.
Kimihiko Hirao, Takahito Nakajima, Bun Chan

J Phys Chem A· August 2024

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Identifying and embedding transferability in data-driven representations of chemical space.
Tim Gould, Bun Chan, Stephen G Dale, Stefan Vuckovic

Chem Sci· July 2024

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Limiting factors in the accuracy of DFT calculation for redox potentials.
Bun Chan

J Comput Chem· May 2024

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Sorting drug conformers in enzyme active sites: the XTB way.
Bun Chan, William Dawson, Takahito Nakajima

Phys Chem Chem Phys· April 2024

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Methide Affinity Scale: Key Thermodynamic Data Underpinning Catalysis, Organic Synthesis, and Organometallic and Polymer Chemistry.
Weam A O Altalhi, Bun Chan, Richard A J O'Hair

J Phys Chem A· February 2024

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Atomic-resolution structure analysis inside an adaptable porous framework.
Yuki Wada, Pavel M Usov, Bun Chan, Makoto Mukaida, Ken Ohmori

Nat Commun· January 2024

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Publisher Correction: Dynamic and static control of the off-target interactions of antisense oligonucleotides using toehold chemistry.
Chisato Terada, Kaho Oh, Ryutaro Tsubaki, Bun Chan, Nozomi Aibara

Nat Commun· January 2024

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Dynamic and static control of the off-target interactions of antisense oligonucleotides using toehold chemistry.
Chisato Terada, Kaho Oh, Ryutaro Tsubaki, Bun Chan, Nozomi Aibara

Nat Commun· December 2023

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DAPD Set of Pd-Containing Diatomic Molecules: Accurate Molecular Properties and the Great Lengths to Obtain Them.
Bun Chan

J Chem Theory Comput· December 2023

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Interfacial alloying between lead halide perovskite crystals and hybrid glasses.
Xuemei Li, Wengang Huang, Andraž Krajnc, Yuwei Yang, Atul Shukla, Bun Chan

Nat Commun· November 2023

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