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Journal of Chemical Theory and Computation|November 18, 2024
Data Quality in the Fitting of Approximate Models: A Computational Chemistry PerspectiveBun Chan, William Dawson, Takahito NakajimaThe Journal of Physical Chemistry. A|April 7, 2022
Searching for a Reliable Density Functional for Molecule-Environment Interactions, Found B97M-V/def2-mTZVPBun Chan, William Dawson, Takahito NakajimaThe Journal of Physical Chemistry. A|March 29, 2022
Modeling the Conformational Preference of the Lignocellulose Interface and Its Interaction with Weak AcidsBun Chan, William Dawson, Takahito NakajimaPhysical Chemistry Chemical Physics : PCCP|April 10, 2024
Sorting drug conformers in enzyme active sites: the XTB wayBun Chan, William Dawson, Takahito NakajimaThe Journal of Physical Chemistry. A|December 7, 2021
Taking Advantage of a Systematic Energy Non-linearity Error in Density Functional Theory for the Calculation of Electronic Energy LevelsBun Chan, William Dawson, Takahito Nakajima, et al.Journal of Chemical Theory and Computation|February 1, 2019
A Simple Model for Relative Energies of All Fullerenes Reveals the Interplay between Intrinsic Resonance and Structural Deformation Effects in Medium-Sized FullerenesBun Chan, Yukio Kawashima, William Dawson, et al.Journal of Computational Chemistry|November 22, 2025
XTB Nano-Reactor for Essential Organic ReactionsBun Chan, Tomohiro Atarashi, Kiko Ito, et al.The Journal of Chemical Physics|March 23, 2022
Higher-order transition state approximationTakahito Nakajima, Kimihiko Hirao, Bun ChanThe Journal of Physical Chemistry. A|August 9, 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 speciesKimihiko Hirao, Takahito Nakajima, Bun ChanThe Journal of Physical Chemistry. A|September 13, 2023
Core-Level 2s and 2p Binding Energies of Third-Period Elements (P, S, and Cl) Calculated by Hartree-Fock and Kohn-Sham ΔSCF TheoryKimihiko Hirao, Takahito Nakajima, Bun ChanPageof 50