Bun Chan

Scopus Author ID Researcher Name Resolver ID Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 76

Top Topics

Density Functional Theory

High Temperature

Perovskite Solar Cells

Transition Metal

Top Venues

The journal of physical chemistry. A

Journal of computational chemistry

Journal of chemical theory and computation

Nature communications

This page only lists publications with an associated author ORCID identifier.

Publications

Timothy Gould, Bun Chan, Stephen G Dale, Stefan Vuckovic
Identifying and embedding transferability in data-driven representations of chemical space. Chemical science 15 (28) (2024)
Chisato Terada, Kaho Oh, Ryutaro Tsubaki, Bun Chan, Nozomi Aibara, Kaname Ohyama, Masa-Aki Shibata, Takehiko Wada, Mariko Harada-Shiba, Asako Yamayoshi, Tsuyoshi Yamamoto
Publisher Correction: Dynamic and static control of the off-target interactions of antisense oligonucleotides using toehold chemistry. Nature communications 15 (1) (2024)
Timothy Gould, Bun Chan, Stephen G Dale, Stefan Vuckovic
Identifying and embedding transferability in data-driven representations of chemical space. Chemical science 15 (28) (2024)
Bun Chan
Limiting factors in the accuracy of DFT calculation for redox potentials. Journal of computational chemistry (2024)
Bun Chan, William Dawson, Takahito Nakajima
Sorting drug conformers in enzyme active sites: the XTB way. Physical chemistry chemical physics : PCCP 26 (16) (2024)
Kimihiko Hirao, Takahito Nakajima, Bun Chan
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. The journal of physical chemistry. A (2024)
Weam A O Altalhi, Bun Chan, Richard A J O'Hair
Methide Affinity Scale: Key Thermodynamic Data Underpinning Catalysis, Organic Synthesis, and Organometallic and Polymer Chemistry. The journal of physical chemistry. A 128 (6) (2024)
Chisato Terada, Kaho Oh, Ryutaro Tsubaki, Bun Chan, Nozomi Aibara, Kaname Ohyama, Masa-Aki Shibata, Takehiko Wada, Mariko Harada-Shiba, Asako Yamayoshi, Tsuyoshi Yamamoto
Publisher Correction: Dynamic and static control of the off-target interactions of antisense oligonucleotides using toehold chemistry. Nature communications 15 (1) (2024)
Bun Chan, William Dawson, Takahito Nakajima
Sorting drug conformers in enzyme active sites: the XTB way. Physical chemistry chemical physics : PCCP (2024)
Bun Chan
Limiting factors in the accuracy of DFT calculation for redox potentials. Journal of computational chemistry 45 (14) (2024)
Yuki Wada, Pavel M Usov, Bun Chan, Makoto Mukaida, Ken Ohmori, Yoshio Ando, Haruhiko Fuwa, Hiroyoshi Ohtsu, Masaki Kawano
Atomic-resolution structure analysis inside an adaptable porous framework. Nature communications 15 (1) (2024)
Yuki Wada, Pavel M Usov, Bun Chan, Makoto Mukaida, Ken Ohmori, Yoshio Ando, Haruhiko Fuwa, Hiroyoshi Ohtsu, Masaki Kawano
Atomic-resolution structure analysis inside an adaptable porous framework. Nature communications 15 (1) (2024)
Weam A O Altalhi, Bun Chan, Richard A J O'Hair
Methide Affinity Scale: Key Thermodynamic Data Underpinning Catalysis, Organic Synthesis, and Organometallic and Polymer Chemistry. The journal of physical chemistry. A (2024)
Bun Chan, William Dawson, Takahito Nakajima
Sorting drug conformers in enzyme active sites: the XTB way. Physical chemistry chemical physics : PCCP 26 (16) (2024)
Kimihiko Hirao, Takahito Nakajima, Bun Chan
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. The journal of physical chemistry. A 128 (33) (2024)
Elene Tatunashvili, Callan J Maloney, Bun Chan, Christopher S P McErlean
Generation and reaction of alanyl radicals in open flasks. Chemical communications (Cambridge, England) (2023)
Kimihiko Hirao, Takahito Nakajima, Bun Chan, Ho-Jin Lee
The core ionization energies calculated by delta SCF and Slater's transition state theory. The Journal of chemical physics 158 (6) (2023)
Bun Chan, Amir Karton
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 ). Physical chemistry chemical physics : PCCP (2023)
Bun Chan
DAPD Set of Pd-Containing Diatomic Molecules: Accurate Molecular Properties and the Great Lengths to Obtain Them. Journal of chemical theory and computation (2023)
Bun Chan
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. The journal of physical chemistry. A (2023)
Kimihiko Hirao, Takahito Nakajima, Bun Chan
Core-Level 2s and 2p Binding Energies of Third-Period Elements (P, S, and Cl) Calculated by Hartree-Fock and Kohn-Sham Δ S CF Theory. The journal of physical chemistry. A (2023)
Bun Chan
Optimal Small Basis Set and Geometric Counterpoise Correction for DFT Computations. Journal of chemical theory and computation (2023)
Kimihiko Hirao, Takahito Nakajima, Bun Chan, Ho-Jin Lee
The verification of delta SCF and Slater's transition state theory for the calculation of core ionization energy. Journal of computational chemistry (2023)
Bun Chan, Junming Ho
Simple Composite Approach to Efficiently Estimate Basis Set Limit CCSD(T) Harmonic Frequencies and Reaction Thermochemistry. The journal of physical chemistry. A (2023)
Chisato Terada, Kaho Oh, Ryutaro Tsubaki, Bun Chan, Nozomi Aibara, Kaname Ohyama, Masa-Aki Shibata, Takehiko Wada, Mariko Harada-Shiba, Asako Yamayoshi, Tsuyoshi Yamamoto
Dynamic and static control of the off-target interactions of antisense oligonucleotides using toehold chemistry. Nature communications 14 (1) (2023)
Elene Tatunashvili, Callan J Maloney, Bun Chan, Christopher S P McErlean
Generation and reaction of alanyl radicals in open flasks. Chemical communications (Cambridge, England) 59 (15) (2023)
Xuemei Li, Wengang Huang, Andraž Krajnc, Yuwei Yang, Atul Shukla, Jaeho Lee, Mehri Ghasemi, Isaac Martens, Bun Chan, Dominique Appadoo, Peng Chen, Xiaoming Wen, Julian A Steele, Haira G Hackbarth, Qiang Sun, Gregor Mali, Rijia Lin, Nicholas M Bedford, Vicki Chen, Anthony K Cheetham, Luiz Henrique Galvão Tizei, Sean Michael Collins, Lianzhou Wang, Jingwei Hou
Interfacial alloying between lead halide perovskite crystals and hybrid glasses. Nature communications 14 (1) (2023)
Bun Chan, William Dawson, Takahito Nakajima
Modeling the Conformational Preference of the Lignocellulose Interface and Its Interaction with Weak Acids. The journal of physical chemistry. A 126 (13) (2022)
Bun Chan, William Dawson, Takahito Nakajima
Searching for a Reliable Density Functional for Molecule-Environment Interactions, Found B97M-V/def2-mTZVP. The journal of physical chemistry. A 126 (15) (2022)
Bun Chan, Amir Karton
Assessment of DLPNO-CCSD(T)-F12 and its use for the formulation of the low-cost and reliable L-W1X composite method. Journal of computational chemistry 43 (21) (2022)
Kimihiko Hirao, Han-Seok Bae, Jong-Won Song, Bun Chan
Vertical ionization potential benchmarks from Koopmans prediction of Kohn-Sham theory with long-range corrected (LC) functional. Journal of physics. Condensed matter : an Institute of Physics journal 34 (19) (2022)
Bun Chan
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. The journal of physical chemistry. A 126 (30) (2022)
Luke Mac Aleese, Bun Chan, Mathilde Bouakil, Philippe Dugourd, Richard A J O'Hair
Photo-control of bimolecular reactions: reactivity of the long-lived Rhodamine 6G triplet excited state with ˙NO. Physical chemistry chemical physics : PCCP 23 (44) (2021)
Bowen Ding, Bun Chan, Nicholas Proschogo, Marcello B Solomon, Cameron J Kepert, Deanna M D'Alessandro
A cofacial metal-organic framework based photocathode for carbon dioxide reduction. Chemical science 12 (10) (2021)
Jingwei Hou, Peng Chen, Atul Shukla, Andraž Krajnc, Tiesheng Wang, Xuemei Li, Rana Doasa, Luiz Henrique Galvão Tizei, Bun Chan, Duncan N Johnstone, Rijia Lin, Tobias U Schulli, Isaac Martens, Dominique Appadoo, Mark S' Ari, Zhiliang Wang, Tong Wei, Shih-Chun Lo, Mingyuan Lu, Shichun Li, Ebinazar B Namdas, Gregor Mali, Anthony K Cheetham, Sean Michael Collins, Vicki Chen, Lianzhou Wang, Thomas Douglas Bennett
Liquid-phase sintering of lead halide perovskites and metal-organic framework glasses. Science (New York, N.Y.) 374 (6567) (2021)
Yuki Wada, Hiroyoshi Ohtsu, Pavel M Usov, Bun Chan, Krittanun Deekomwong, Masaki Kawano
Multi-interactive Coordination Network Featuring a Ligand with Topologically Isolated p Orbitals. Inorganic chemistry 60 (23) (2021)
Patrick W Doheny, Carol Hua, Bun Chan, Floriana Tuna, David Collison, Cameron J Kepert, Deanna M D'Alessandro
Substituent effects on through-space intervalence charge transfer in cofacial metal-organic frameworks. Faraday discussions 231 (0) (2021)
Bun Chan, Ying Luo, Masanari Kimura
Hydride Affinities for Main-Group Hydride Reductants: Assessment of Density Functionals and Trends in Reactivities. The journal of physical chemistry. A 125 (3) (2021)
Marcello B Solomon, Carol Hua, Bun Chan, Tamara L Church, Seth M Cohen, Clifford P Kubiak, Katrina A Jolliffe, Deanna M D'Alessandro
The electrochemical reduction of a flexible Mn(II) salen-based metal-organic framework. Dalton transactions (Cambridge, England : 2003) 50 (37) (2021)
Hironobu Tahara, Yudai Tanaka, Shoko Yamamoto, Shigeki Yonemori, Bun Chan, Hiroto Murakami, Takamasa Sagara
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. Chemical science 12 (13) (2021)
Isolde Sandler, Shaleen Sharma, Bun Chan, Junming Ho
Accurate Quantum Chemical Prediction of Gas-Phase Anion Binding Affinities and Their Structure-Binding Relationships. The journal of physical chemistry. A 125 (45) (2021)
Kimihiko Hirao, Han-Seok Bae, Jong-Won Song, Bun Chan
Koopmans'-Type Theorem in Kohn-Sham Theory with Optimally Tuned Long-Range-Corrected (LC) Functionals. The journal of physical chemistry. A 125 (16) (2021)
Bun Chan, William Dawson, Takahito Nakajima, Kimihiko Hirao
Taking Advantage of a Systematic Energy Non-linearity Error in Density Functional Theory for the Calculation of Electronic Energy Levels. The journal of physical chemistry. A (2021)
Yuen Wai Lui, Bun Chan, Matthew Y Lui
Methylation with Dimethyl Carbonate/Dimethyl Sulfide Mixtures: An Integrated Process without Addition of Acid/Base and Formation of Residual Salts. ChemSusChem 15 (3) (2021)
Bun Chan
Accurate Thermochemistry for Main-Group Elements up to Xenon with the Wn-P34 Series of Composite Methods. Journal of chemical theory and computation 17 (9) (2021)
Jingwei Hou, María Laura Ríos Gómez, Andraž Krajnc, Aoife McCaul, Shichun Li, Alice M Bumstead, Adam F Sapnik, Zeyu Deng, Rijia Lin, Phillip A Chater, Dean S Keeble, David A Keen, Dominique Appadoo, Bun Chan, Vicki Chen, Gregor Mali, Thomas Douglas Bennett
Halogenated Metal-Organic Framework Glasses and Liquids. Journal of the American Chemical Society 142 (8) (2020)
Elene Tatunashvili, Bun Chan, Philippe E Nashar, Christopher S P McErlean
σ-Bond initiated generation of aryl radicals from aryl diazonium salts. Organic & biomolecular chemistry 18 (9) (2020)
Matthew Y Lui, Bun Chan, Alexander K L Yuen, Anthony F Masters, Thomas Maschmeyer
Hydrothermal Liquefaction of α-O-4 Aryl Ether Linkages in Lignin. ChemSusChem 13 (8) (2020)
Simone L Waite, Amir Karton, Bun Chan, Alister J Page
Thermochemical stabilities of giant fullerenes using density functional tight binding theory and isodesmic-type reactions. Journal of computational chemistry 42 (4) (2020)
Kimihiko Hirao, Takahito Nakajima, Bun Chan, Jong-Won Song, Han-Seok Bae
Core-Level Excitation Energies of Nucleic Acid Bases Expressed as Orbital Energies of the Kohn-Sham Density Functional Theory with Long-Range Corrected Functionals. The journal of physical chemistry. A 124 (50) (2020)
Kimihiko Hirao, Bun Chan, Jong-Won Song, Kamala Bhattarai, Subrata Tewary
Excitation energies expressed as orbital energies of Kohn-Sham density functional theory with long-range corrected functionals. Journal of computational chemistry 41 (14) (2020)
Kimihiko Hirao, Bun Chan, Jong-Won Song, Han-Seok Bae
Charge-Transfer Excitation Energies Expressed as Orbital Energies of Kohn-Sham Density Functional Theory with Long-Range Corrected Functionals. The journal of physical chemistry. A 124 (39) (2020)
Bun Chan
Fullerene Thermochemical Stability: Accurate Heats of Formation for Small Fullerenes, the Importance of Structural Deformation on Reactivity, and the Special Stability of C60. The journal of physical chemistry. A 124 (33) (2020)
Bun Chan, Kimihiko Hirao
Rapid Prediction of Ultraviolet-Visible Spectra from Conventional (Non-Time-Dependent) Density Functional Theory Calculations. The journal of physical chemistry letters 11 (18) (2020)
Bun Chan
Aqueous-Phase Conformations of Lactose, Maltose, and Sucrose and the Assessment of Low-Cost DFT Methods with the DSCONF Set of Conformers for the Three Disaccharides. The journal of physical chemistry. A 124 (3) (2020)
Bun Chan, Peter M W Gill, Masanari Kimura
Assessment of DFT Methods for Transition Metals with the TMC151 Compilation of Data Sets and Comparison with Accuracies for Main-Group Chemistry. Journal of chemical theory and computation 15 (6) (2019)
Bun Chan, Yukio Kawashima, William Dawson, Michio Katouda, Takahito Nakajima, Kimihiko Hirao
A Simple Model for Relative Energies of All Fullerenes Reveals the Interplay between Intrinsic Resonance and Structural Deformation Effects in Medium-Sized Fullerenes. Journal of chemical theory and computation 15 (2) (2019)
Bun Chan
The CUAGAU Set of Coupled-Cluster Reference Data for Small Copper, Silver, and Gold Compounds and Assessment of DFT Methods. The journal of physical chemistry. A 123 (27) (2019)
Bun Chan, Amir Karton, Krishnan Raghavachari
G4(MP2)-XK: A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main-Group Elements up to Radon. Journal of chemical theory and computation 15 (8) (2019)
Robert W Elliott, Pavel M Usov, Brendan F Abrahams, Bun Chan, Richard Robson, Deanna M D'Alessandro
Interligand Charge-Transfer Interactions in Electroactive Coordination Frameworks Based on N, N'-Dicyanoquinonediimine (DCNQI). Inorganic chemistry 57 (16) (2018)
Simone L Waite, Bun Chan, Amir Karton, Alister J Page
Accurate Thermochemical and Kinetic Stabilities of C84 Isomers. The journal of physical chemistry. A 122 (20) (2018)
Jessica Sayers, Phillip M T Karpati, Nicholas J Mitchell, Anna M Goldys, Stephen M Kwong, Neville Firth, Bun Chan, Richard J Payne
Construction of Challenging Proline-Proline Junctions via Diselenide-Selenoester Ligation Chemistry. Journal of the American Chemical Society 140 (41) (2018)
Carol Hua, Patrick W Doheny, Bowen Ding, Bun Chan, Michelle Yu, Cameron J Kepert, Deanna M D'Alessandro
Through-Space Intervalence Charge Transfer as a Mechanism for Charge Delocalization in Metal-Organic Frameworks. Journal of the American Chemical Society 140 (21) (2018)
Bun Chan, Christopher J Easton, Leo Radom
Effect of Hydrogen Bonding and Partial Deprotonation on the Oxidation of Peptides. The journal of physical chemistry. A 122 (6) (2018)
Bun Chan, Yukio Kawashima, Kimihiko Hirao
The reHISS Three-Range Exchange Functional with an Optimal Variation of Hartree-Fock and Its Use in the reHISSB-D Density Functional Theory Method. Journal of computational chemistry 40 (1) (2018)
Bun Chan
Formulation of Small Test Sets Using Large Test Sets for Efficient Assessment of Quantum Chemistry Methods. Journal of chemical theory and computation 14 (8) (2018)
Katrina A Zenere, Samuel G Duyker, Elzbieta Trzop, Eric Collet, Bun Chan, Patrick W Doheny, Cameron J Kepert, Suzanne M Neville
Increasing spin crossover cooperativity in 2D Hofmann-type materials with guest molecule removal. Chemical science 9 (25) (2018)
Bun Chan, Jamie Rintelman, Geoffrey P F Wood, Leo Radom, Mark S Gordon
Solvation of the Glycyl Radical. The journal of physical chemistry. A 122 (36) (2018)
Bun Chan, Leo Radom
An ONIOM investigation of the effect of conformation on bond dissociation energies in peptides. Journal of computational chemistry 40 (1) (2018)
Bun Chan
Unification of the W1X and G4(MP2)-6X Composite Protocols. Journal of chemical theory and computation 13 (6) (2017)
Linda Feketeová, Bun Chan, George N Khairallah, Vincent Steinmetz, Philippe Maître, Leo Radom, Richard A J O'Hair
Watson-Crick Base Pair Radical Cation as a Model for Oxidative Damage in DNA. The journal of physical chemistry letters 8 (13) (2017)
Bun Chan, Damian Moran, Christopher J Easton, Leo Radom
Impact of Hydrogen Bonding on the Susceptibility of Peptides to Oxidation. Chemistry, an Asian journal 12 (13) (2017)
Matthew Y Lui, Bun Chan, Alexander K L Yuen, Anthony F Masters, Alejandro Montoya, Thomas Maschmeyer
Unravelling Some of the Key Transformations in the Hydrothermal Liquefaction of Lignin. ChemSusChem 10 (10) (2017)
Bun Chan, Yukio Kawashima, Kimihiko Hirao
Correlation functional in screened-exchange density functional theory procedures. Journal of computational chemistry 38 (27) (2017)
Bun Chan
Use of Low-Cost Quantum Chemistry Procedures for Geometry Optimization and Vibrational Frequency Calculations: Determination of Frequency Scale Factors and Application to Reactions of Large Systems. Journal of chemical theory and computation 13 (12) (2017)
Althea S-K Tsang, A Stephen K Hashmi, Peter Comba, Marion Kerscher, Bun Chan, Matthew H Todd
N-Aryl Groups Are Ubiquitous in Cross-Dehydrogenative Couplings Because They Stabilize Reactive Intermediates. Chemistry (Weinheim an der Bergstrasse, Germany) 23 (39) (2017)