H. Kitoh-Nishioka and KA, "Charge-Transfer Matrix Elements by FMO-LCMO Approach: Hole Transfer in DNA with Parameter Tuned Range-Separated DFT", Chem. Phys. Lett. 621, 96 (2015).
H. Otaki and KA, "Path integral Monte Carlo study of hydrogen tunneling effect on dielectric properties of molecular crystal 5-Bromo-9-hydroxyphenalenone", Chem. Phys. 446, 118 (2015).
K. Hyeon-Deuk and KA, "Correlations of intra- and intermolecular dynamics and structure in liquid para-hydrogen", Phys. Rev. B 90, 165132 (2014).
KA, "Mixed quantal-semiquantal dynamics with stochastic particles for backreaction", J. Chem. Phys. 141, 144106 (2014).
K. Hyeon-Deuk and KA, "Quantum molecular dynamics simulation of liquid para-hydrogen by nuclear and electron wave packet approach", J. Chem. Phys. 140, 171101 (2014).
KA, "Initial value represented propagator for semiquantal squeezed state wave packet", Chem. Phys. Lett. 591, 179 (2014).
J. Ono and KA, "Semiquantal molecular dynamics simulations of hydrogen-bond dynamics in liquid water using multi-dimensional Gaussian wave packets", J. Chem. Phys. 137, 174503 (2012).
H. Kitoh-Nishioka and KA, "Fragment Molecular Orbital Study on Electron Tunneling Mechanisms in Bacterial Photosynthetic Reaction Center", J. Phys. Chem. B 116, 12933 (2012).
J. Ono, K. Hyeon-Deuk and KA, "Semiquantal Molecular Dynamics Simulations of Hydrogen-Bond Dynamics in Liquid Water using Spherical Gaussian Wave Packets", Int. J. Quant. Chem. 113, 356 (2013).
K. Hyeon-Deuk and KA, "Intermolecular diatomic energies of a hydrogen dimer with non-Born–Oppenheimer nuclear and electron wave packets", Chem. Phys. Lett. 532, 124 (2012).
H. Otaki and KA, "Atoms-in-molecules analysis of the effect of intermolecular interactions on dielectric properties in hydrogen-bonded material 5-bromo-9-hydroxyphenalenone", Int. J. Quant. Chem. 113, 386 (2013).
KA, "Electron wave packet modeling of chemical bonding: Floating and breathing minimal packets with perfect-pairing valence-bond spin coupling", Chem. Phys. Lett. 523, 134 (2012).
H. Nishioka and KA, "Electronic coupling calculation and pathway analysis of electron transfer reaction using ab initio fragment-based method. I. FMO-LCMO approach", J. Chem. Phys. 134, 204109 (2011).
T. Joutsuka and KA, "Vibrational spectroscopy and relaxation of an anharmonic oscillator coupled to harmonic bath", J. Chem. Phys. 134, 204511 (2011).
H. Otaki and KA, "The role of intermolecular hydrogen bond on dielectric properties in hydrogen-bonded material 5-bromo-9-hydroxyphenalenone: theoretical investigation", Phys. Chem. Chem. Phys. 13, 10719 (2011).
H. Nishioka and KA, "Pathway analysis of super-exchange electronic couplings in electron transfer reactions using a multi-configuration self-consistent field method", Phys. Chem. Chem. Phys. 13, 7043 (2011).
T. Joutsuka and KA, "Dynamics of Proton Transfer and Vibrational Relaxation in Dilute Hydrofluoric Acid", J. Phys. Chem. A, 115, 678 (2011).
T. Joutsuka and KA, "Hydration Structure in Dilute Hydrofluoric Acid", J. Phys. Chem. A, 115, 671 (2011).
KA, "The Axial Methionine Ligand may Control the Redox Reorganizations in the Active Site of Blue Copper Proteins", J. Chem. Phys. 133, 175101 (2010).
K. Hyeon-Deuk and KA, "Quantum Effects of Hydrogen Atoms on the Dynamical Rearrangement of Hydrogen-bond Networks in Liquid Water", J. Chem. Phys. 132, 164507 (2010).
K. Hyeon-Deuk and KA, "Semiquantum molecular dynamics simulation of liquid water by time-dependent Hartree approach", J. Chem. Phys. 131, 064501 (2009).
KA, "Semiquantal valence-bond wavepacket description of chemical bonding", Bull. Chem. Soc. Jpn. 82, 975 (2009).
N. Sakumichi and KA, "Semiquantal analysis of adiabatic hydrogen transfer rate", J. Chem. Phys. 128, 164516 (2008).
KA, "Ligand-to-Metal Charge-Transfer Dynamics in a Blue Copper Protein Plastocyanin: A Molecular Dynamics Study", J. Phys. Chem. B, 112, 250 (2008). [Part of the “James T. (Casey) Hynes Festschrift”]
KA, "Semiquantal analysis of hydrogen bond", J. Chem. Phys. 125, 014104 (2006).