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Chan, Bun
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1

Limiting factors in the accuracy of DFT calculation for red..:

Chan, Bun
Journal of Computational Chemistry.  45 (2024)  14 - p. 1177-1186 , 2024
Link: https://doi.org/10.1002/..
 
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2

The spatial dependence of intervalence charge transfer in a..:

Kearns, Eleanor R. ; Chan, Bun ; Windsor, Hunter J...
Materials Advances.  5 (2024)  4 - p. 1588-1596 , 2024
Link: https://doi.org/10.1039/..
 
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3

Methide Affinity Scale: Key Thermodynamic Data Underpinning..:

Altalhi, Weam A. O. ; Chan, Bun ; O'Hair, Richard A. J.
The Journal of Physical Chemistry A.  128 (2024)  6 - p. 977-988 , 2024
Link: https://doi.org/10.1021/..
 
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4

Sorting drug conformers in enzyme active sites: the XTB way:

Chan, Bun ; Dawson, William ; Nakajima, Takahito
Physical Chemistry Chemical Physics.  26 (2024)  16 - p. 12610-12618 , 2024
Link: https://doi.org/10.1039/..
 
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5

Ionization of small atmospheric acid–base clusters and its ..:

Chan, Bun
International Journal of Mass Spectrometry.  503 (2024)  - p. 117285 , 2024
Link: https://doi.org/10.1016/..
 
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6

Electrochemical proton-coupled electron transfer processes ..:

Suzuki, Hiroaki ; Wada, Yuki ; Usov, Pavel M....
Electrochimica Acta.  473 (2024)  - p. 143441 , 2024
Link: https://doi.org/10.1016/..
 
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7

Identifying and embedding transferability in data-driven re..:

Gould, Tim ; Chan, Bun ; Dale, Stephen G..
Chemical Science.  15 (2024)  28 - p. 11122-11133 , 2024
Link: https://doi.org/10.1039/..
 
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8

Publisher Correction: Dynamic and static control of the off..:

Terada, Chisato ; Oh, Kaho ; Tsubaki, Ryutaro...
Nature Communications.  15 (2024)  1 - p. , 2024
Link: https://doi.org/10.1038/..
 
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9

Atomic-resolution structure analysis inside an adaptable po..:

Wada, Yuki ; Usov, Pavel M. ; Chan, Bun...
Nature Communications.  15 (2024)  1 - p. , 2024
Link: https://doi.org/10.1038/..
 
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10

Interfacial alloying between lead halide perovskite crystal..:

Li, Xuemei ; Huang, Wengang ; Krajnc, Andraž...
Nature Communications.  14 (2023)  1 - p. , 2023
Link: https://doi.org/10.1038/..
 
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11

Optimal Small Basis Set and Geometric Counterpoise Correcti..:

Chan, Bun
Journal of Chemical Theory and Computation.  , 2023
Link: https://doi.org/10.1021/..
 
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12

Compilation of Ionic Clusters with the Rock Salt Structure:..:

Chan, Bun
The Journal of Physical Chemistry A.  127 (2023)  27 - p. 5652-5661 , 2023
Link: https://doi.org/10.1021/..
 
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13

Adaptable water networks inside a metal–organic framework f..:

Wada, Yuki ; Usov, Pavel M. ; Chan, Bun.
Acta Crystallographica Section A Foundations and Advances.  79 (2023)  a2 - p. C1310-C1310 , 2023
Link: https://doi.org/10.1107/..
 
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14

Dynamic and static control of the off-target interactions o..:

Terada, Chisato ; Oh, Kaho ; Tsubaki, Ryutaro...
Nature Communications.  14 (2023)  1 - p. , 2023
Link: https://doi.org/10.1038/..
 
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15

Experimental–theoretical study of laccase as a detoxifier o..:

Zaccaria, Marco ; Dawson, William ; Russel Kish, Darius...
Scientific Reports.  13 (2023)  1 - p. , 2023
Link: https://doi.org/10.1038/..
 
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