Preprints
G. R. Weal, M. Nurhuda, J. M. Hodgkiss, P. A. Hume, D. M. Packwood. Graph neural networks to predict atomic transition charges and exciton couplings in organic semiconductors. 2025. Preprint: 10.26434/chemrxiv-2025-9h9rm
R. Nagaya, H. Omatsu. D. M. Packwood. Fast generation of quantum dynamics data using a GPU implementation of the time-dependent Schrodinger equation. 2024. Preprint: arxiv.org/abs/2401.07416
Papers
Y. Ohara, T. Nishiguchi, S. Horike, D. M. Packwood. Microstructural Analysis of Crystal Melting of a Cu-Based 1D Coordination Polymer by Ab Initio Molecular Dynamics. Inorg. Chem. 2025. doi.org/10.1021/acs.inorgchem.5c00255Â
M. Nurhuda, K. Otake, S. Kitagawa, D. M. Packwood. Density of states and binding energy informatics for exploring early disease detection in MOF-metal oxide chemiresistive sensors. Adv. Theory Simul. 2025. doi.org/10.1002/adts.202401404Â
F. Etezadi, S. Ito, K. Yasui, R. Kado Abdalkader, I. Minami, M. Uesugi, G. N. Pandian, H. Nakano, A. Nakano, D. M. Packwood. Molecular design for cardiac cell differentiation using a small dataset and decorated shape features. J. Chem. Inf. Model. 64, 2024, 8824
Y. Ohara, T. Nishiguchi, X. Zheng, S. Noro, D. M. Packwood, S. Horike. Entropically-driven Melting of Cu-based 1D Coordination Polymers. Chem. Commun. 60, 2024, 9833
K. Sakakibara, D. M. Packwood. Desensitization to commodity price fluctuations by product characteristics. Phys. Rev. E. 110, 2024, 034106
G. R. Weal, J. J. Sutton, C. Wechwithayakhlung, D. M. Packwood, J. M. Hodgkiss, P. A. Hume. Towards high-throughput exciton diffusion rate prediction in molecular organic semiconductors. J. Mater. Chem. C. 24, 2024, 8747.
Q. Guo, T. Higashino, R. Adachi, C. Wechwithayakhlung, D. M. Packwood, A. Yamakata, H. Imahori. Suppression of Charge Recombination by Vertical Arrangement of A Donor Moiety on Flat Planar Dyes for Efficient Dye-Sensitized Solar Cells. ChemSusChem 17, 2024, e202301661.
M. Kumar, S. Chinnathambi, N. Bakhori, N. Abu, F. Etezadi, V. Thangavel, D. M. Packwood, E. Sivaniah, G. N. Pandian. Biomass-derived carbon dots as fluorescent quantum probes to visualize and modulate inflammation. Sci. Rep. 14, 2024, 12665
C. Wechwithayakhlung, G. R. Weal, Y. Kaneko, P. A. Hume, J. M. Hodgkiss, D. M. Packwood. Exciton diffusion in amorphous organic semiconductors: reducing simulation overheads with machine learning. J. Chem. Phys. 158, 2023, 204106
D. M. Packwood, Y. Kaneko, D. Ikeda, M. Ohno. An intelligent, user-inclusive pipeline for organic semiconductor design. Adv. Theory Simul. 6, 2023, 2300159.
P. Zhang, M. Maruoka, R. Suzuki, H. Katani, Y. Dou, D. M. Packwood, H. Kosako, M. Tanaka, J. Suzuki. Extracellular calcium functions as a molecular glue for transmembrane helices to activate the scramblase Xkr4. Nat. Commun. 14, 2023, 5592.
M. Nurhuda, Y. Hafidh, C. Dogan, D. M. Packwood, C. Perry, M. A. Addicoat. Machine learning of isomerization in porous molecular frameworks: exploring functional group pair distance distributions. Inorg. Chem. Front. 10, 2023, 5379.
D. M. Packwood. Bi-Functional On-Surface Molecular Assemblies Predicted From a Multifaceted Computational Approach. Adv. Physics. Res. 1, 2022, 2200019.
D. M. Packwood, L. T. H. Nguyen, P. Cesana, G. Zhang, A. Staykov, Y. Fukumoto, D. H. Nguyen. Machine Learning in Materials Chemistry: An Invitation. Machine Learning with Applications 8, 2022, 100265
G. Ado, N. Noda, H. T. Vu, A. Perron, A. D. Mahapatra, K. P. Arista, H. Yoshimura, D. M. Packwood, F. Ishidate, S. Sato, T. Ozawa, M. Uesugi. Discovery of a phase-separating small molecule that selectively sequesters tubulin in cells. Chem. Sci. 13, 2022, 5760.
C. Kaiyasuan, V. Somjit, B. Boekfa, D. M. Packwood, P. Chasing, T. Sudyoadsuk, K. Kongpatpanich, V. Promarak. Intrinsic hole mobility in luminescent metal-organic frameworks and its application in organic light-emitting diodes. Angew. Chem. Int. Ed. 134, 2022, e202117608.
K. Kadota, Y. L. Hong, Y. Nishiyama, Y. Nishiyama, E. Sivaniah, D. M. Packwood. S. Horike. One-pot, room-temperature conversion of CO2 into porous metal-organic frameworks. J. Am. Chem. Soc. 40, 2021, 16750Â
M. Maruoka, P. Zhang, H. Mori, E. Imanishi, D. M. Packwood, H. Harada, H. Kosako, J. Suzuki. Caspase cleavage releases a nuclear protein fragment that stimulates phospholipid scrambling at the plasma membrane. Mol. Cell. 81, 2021, 1397.
C. Wechwithayakhlung, D. M. Packwood, D. J. Harding, P. Pattanasattayavong. Structures, bonding, and electronic properties of metalthiocyanates. J. Phys. Chem. Solids. 154, 2021, 110085
S. Jin, H. T. Vu, K. Hioki, N. Noda, H. Yoshida, T. Shimane, S. Ishizuka, I. Takashima, Y. Mizuhata, K. B. Pe, T. Ogawa, D. M. Packwood, N. Tokito, H. Kurata, S. Yamasaki, K. J. Ishii, M. Uesugi. Discovery of self-assembling small molecules as vaccine adjuvants. Angew. Chem. Int. Ed. Â 60, 2021, 961.
D. M. Packwood and P. Pattanasattayavong. Disorder-robust bands from anisotropic orbitals in a coordination polymer semiconductor. J. Phys. Condens. Matter. 32, 2020, 275701.
D. M. Packwood. Exploring the configuration spaces of surface materials using time-dependent diffraction patterns and unsupervised learning. Sci. Rep. 10, 2020, 5868.
T. Higashino, Y. Kurumisawa, A.B. Alemayehu, R. F. Einrem, D. Sahu, D. M. Packwood, K. Kato, A. Yamakata, A. Ghosh, H. Imahori. Heavy metal effects on the photovoltaic properties of metallocorroles in dye-sensitized solar cells. ACS Appl. Energy. Mater. 3, 2020, 12460.
P. Worakajit, F. Hamada, D. Sahu, P. Kidkhunthod, P. T. Sudyoadsuk, V. Promarak, D. J. Harding, D. M. Packwood, A. Saeki, P. Pattanasattayavong. Elucidating the coordination of diethyl sulfide molecules in copper(I) thiocyanate (CuSCN) thin films and improving hole transport by antisolvent treatment. Adv. Funct. Mater. 30, 2020, 2002355
Y. Tokuda, M. Fujisawa, D. M. Packwood, M. Kambayashi, Y. Ueda. Data-driven design of glasses with desirable optical properties using statistical regression. AIP Adv. 10, 2020, 105110
Y. Miyazaki, R. Nakayama, N. Yasuo, Y. Watanabe, R. Shimizu, D. M. Packwood, K. Nishio, Y. Ando, M. Sekijima, T. Hitosugi. Bayesian statistics-based analysis of AC impedance spectra. AIP Adv. 10, 2020, 045231
P. Pattanasattayavong, D. M. Packwood, and D. J. Harding. Structural versatility and electronic structures of copper(I) thiocyanate (CuSCN)-ligand complexes. J. Mater. Chem. C. 7, 2019, 12907
C. Wechwithayakhlung, D. M. Packwood, J. Chaopaknam, P. Worakajit, S. Ittisanronnachai, N. Chanlek, V. Promarak, K. Kongpatpanich, D. J. Harding, and P. Pattanasattayavong. Tin(II) Thiocyanate Sn(NSC)2 - a Wide Band Gap Coordination Polymer Semiconductor with 2D Structure. J. Mater. Chem. C. 7, 2019, 3452.
D. M. Packwood and T. Hitosugi. Material informatics for self-assembly of functionalized organic precursors on metal surfaces. Nat. Commun. 9, 2018, 2469.
X. Li and D. M. Packwood. Substrate-molecule decoupling induced by molecular self-assembly - implications for graphene nanoribbon fabrication. AIP Adv. 8, 2018, 045117.
G. Zhang, M. Tsujimoto, D. M. Packwood, N. T. Duong, Y. Nishiyama, K. Kadota, S. Kitagawa, and S. Horike. Construction of a Hierarchical Architecture of Covalent Organic Frameworks via a Postsynthetic Approach. J. Am. Chem. Soc. 140, 2018, 2602.
D. M. Packwood and T. Hitosugi. Rapid prediction of molecule arrangements on metal surfaces via Bayesian optimization. Appl. Phys. Express. 10, 2017, 065502
D. M. Packwood, P. Han, and T. Hitosugi. Chemical and Entropic Control of the Molecular Self-Assembly Process. Nat .Commun. 8, 2017, 14463
T. Higashino, Y. Kurumisawa, N. Cai, Y. Fujimori, Y. Tsuji, S. Nimura, D. M. Packwood, J. Park, and H. Imahori. A hydroxamic acid anchoring group for durable dye-sensitized solar cells incorporating a cobalt redox shuttle. ChemSusChem 10, 2017, 3347
D. M. Packwood, P. Han, and T. Hitosugi. State Space Reduction and Equivalence Class Sampling of a Molecular Self-Assembly Model. Roy. Soc. Open. Sci. 3, 2016, 150681
D. M. Packwood, H. G. Katzgraber, and W. Teizer. Stochastic Boltzmann Equation for Magnetic Relaxation in High-Spin Molecules. Proc. Roy. Soc. A. 472, 2016, 20150699
D. M. Packwood, K. Akagi, and M. Umetsu. Identification of Peptide Adsorbates for Strong Nanoparticle-Nanoparticle Binding by Lattice Protein Simulations. Materials Discovery. 1, 2015, 2
D. M. Packwood, K. Oniwa, T. Jin, and N. Asao. Charge Transport in Organic Crystals: Crucial Role of Correlated Fluctuations Unveiled by Analysis of Feynman Diagrams. J. Chem. Phys. 142, 2015, 144503
D. M. Packwood, T. Jin, T. Fujita, M. W. Chen, N. Asao. Mixing Time of Molecules Inside of Nanoporous Gold. SIAM J. Appl. Math. 74, 2014, 1298
T. Hitosugi, D. M. Packwood, S. Shiraki. Atomic collision effects during PLD processes: nonstoichiometry control in transparent superconductors. Proc. SPIE. 8987, Oxide-Based Materials and Devices V, 89870U (March 8 2014)
D. M. Packwood, K. T. Reaves, F. L. Federici, H. G. Katzgraber, W. Teizer. 2D molecular magnets with weak topological invariant magnetic moments: mathematical prediction of targets for chemical synthesis. Proc. Roy. Soc. A. 469, 2013, 20130373
D. M. Packwood, S. Shiraki, T. Hitosugi. Effects of collisions on the stoichiometry of thin films prepared by pulsed laser deposition. Phys. Rev. Lett. 111, 2013, 036101
D. N. Packwood. Phase relaxation in slowly changing environments: evaluation of the Kubo-Anderson model for a continuous-time random walk. AIP Conf. Proc. 1518, 2013, 474.
D. V. Louzguine-Luzgin, D. M. Packwood, G. Xie, A. Y. Churyumov. On the deformation behavior of a Ni-based bulk metallic glass provided by flux treatment. J. Alloys Compd. 561, 2013, 241.
D. M. Packwood, Y. Tanimura. Dephasing by a continuous-time random walk process. Phys. Rev. E. 86, 2012, 11130.
D. M. Packwood, Y. Tanimura. Non-Gaussian stochastic dynamics of spins and oscillators: a continuous-time random walk approach. Phys. Rev. E. 84, 2011, 61111.
D. M. Packwood, L. F. Phillips. A stochastic, local model study of neon-liquid surface collision dynamics. Phys. Chem. Chem. Phys. 13, 2011, 762.
D. I. Leonard, D. M. Packwood, L. F. Phillips. Non-equilibrium thermodynamics of the gas-liquid interface: Measurement of the Onsager heat of transport for carbon dioxide at the surface of water. J. Non-Equilm. Therm. 36, 2011, 273.
D. M. Packwood, P. A. Brooksby, A. J. Downard. pH-dependent wettability of carboxyphenyl films grafted to glassy carbon. Aust. J. Chem. 64, 2011, 122.
D. M. Packwood, L. F. Phillips. Non-equilibrium thermodynamics of the gas-liquid interface: Measurement of the Onsager heat of transport for nitrous oxide at the surface of water. J. Non-Equilm. Therm. 35, 2010, 75.
D. M. Packwood, L. F. Phillips. Onsager heat of transport of carbon dioxide at the surface of aqueous ammonia: The remarkable effect of carbamate formation. Chem. Phys. Lett. 500, 2010, 120.
D. M. Packwood, L. F. Phillips. Non-equilibrium thermodynamics of a gas-liquid interace. Advances in Geosciences 19, 2010, 499.
D. M. Packwood. The Ornstein-Uhlenbeck equation as a limiting case of a successive interactions model. J. Phys. A.: Math. Theor. 43, 2010, 464001.
D. M. Packwood and L. F. Phillips. A statistical approach to energy loss during gas-liquid collisions II. Neon-liquid metal collisions. Chem. Phys. Lett. 499, 2010, 268.
D. M. Packwood and L. F. Phillips. A statsitical approach to energy loss during gas-liquid collisions. Chem. Phys. Lett. 491, 2010, 91.
P. Nissenson, D. M. Packwood, S. W. Hunt, B. J. Finlayson-Pitts, D. Dabdub. Probing the sensitivity of gaseous Br2 production from the oxidation of aqueous bromide-containing aerosols. Atmos. Environ. 43, 2009, 3951.
D. M. Packwood and L. F. Phillips. A stochastic, local mode treatment of high-energy gas-liquid collisions. J. Phys. Chem. A. 113, 2008, 7547.
Patent applications
D. M. Packwood. A new process for building feature vectors for predicting bio-active compounds based on small data. US Provisional Patent Application 63/644, 498 (26 June 2024)
D. M. Packwood, Y. Kaneko, D. Ikeda, M. Ohno. A new organic semiconductor material. Patent application 2022-037000 (DAICEL, 10 March 2023)
Book chapter
D. M. Packwood. Machine Learning and Monte Carlo Methods for Surface-Assisted Molecular Self-Assembly. In Cell-Inspired Materials and Engineering (Eds. D. O. Wang and D. M. Packwood). Springer Fundamental Biomedical Technologies Series. Springer (2021)
Books
D. O. Wang and D. M. Packwood (Editors). Cell-Inspired Materials and Engineering. Springer Fundamental Biomedical Technologies Series. Springer (2021)
D. M. Packwood. Bayesian Optimization for Materials Science. SpringerBriefs in the Mathematics of Materials (volume 3).Springer (2017)
Magazine articles
D. M. Packwood. From the long white cloud to the rising sun: Insights from a Kiwi scientist's experience in Japan. Science Japan. 2024. sj.jst.go.jp/interviewsandopinions/2024/c0823-01c.html
D. M. Packwood. Obituary: Leon Phillips. Chem. NZ. 2024. www.cinz.nz/posts/obituary-leon-phillipsÂ
D. M. Packwood. Nanomaterial design platform based on computation and machine learning. Kagakukougyou 71, 2020, 46 (in Japanese)
D. M. Packwood. Kernelized machine learning for a molecular self-assembly model. Bull. Jpn. Soc. Coord. Chem. 74, 2019, 62
D. M. Packwood. Structure prediction for bottom-up graphene nanoribbon assembly. Chem. NZ. 84, 2018, 182
D. M. Packwood and T. Hitosugi. Prediction of the graphene nanoribbon formation process with a mathematical model - the unintuitive effect of entropy. Kagaku 72, 2017, 29 (in Japanese)