Research summary
Force-field development for molecular mechanics, molecular dynamics, and reactive simulations anchors this research output. A 1992 JACS paper introduced UFF, a generic force field covering the full periodic table that derives bond, angle, torsion, and inversion parameters from atomic hybridization, electronegativity, and effective charges for molecular mechanics and dynamics simulations [1]. A 1990 Journal of Physical Chemistry paper presented DREIDING, an earlier generic force field for organic, biological, and main-group-inorganic molecules using general force constants and geometry parameters based on hybridization rather than atom-pair-specific parameters, with only one force constant each for bonds, angles, and inversions and six torsional-barrier values [2]. A 2001 Journal of Physical Chemistry A paper introduced ReaxFF, a reactive force field for hydrocarbon systems that uses a bond-distance/bond-order/bond-energy relationship enabling smooth bond dissociation, with valence terms going smoothly to zero, Coulomb and Morse nonbond terms applied to all atoms, and parameters trained from DFT to enable molecular-dynamics simulation of thousands-atom reactive chemical systems [3]. A 2008 JPC-A paper extended ReaxFF to hydrocarbon oxidation by expanding the training set with O₂ transition states and validating the reactivity trend propene > o-xylene > methane > benzene across methane/O₂, o-xylene/O₂, propene/O₂, and benzene/O₂ NVT-MD simulations [6]. A 1991 JPC paper introduced charge equilibration for molecular dynamics, providing geometry-dependent atomic-charge assignment compatible with these force fields [4]. A 1990 Angewandte Chemie paper described starburst dendrimers and articulated critical molecular-design parameters (size, shape, surface chemistry, topology, flexibility) controllable through generation-stage synthesis [5]. A 2016 Science paper on ultrafine jagged Pt nanowires achieved electrochemically active surface area of 118 m²/g(Pt) and mass activity of 13.6 A/mg(Pt) for oxygen reduction—nearly double prior reports—via thermal annealing of PtNi alloy nanowires followed by electrochemical dealloying [7]. A 2001 Chemical Reviews paper [8] and a 2018 Nature Communications paper on a bifunctional non-noble-metal phosphide catalyst for overall water splitting at 1.72 V over 40 hours [9] address catalysis for carbon management.
Recent publications
- UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulationsDOI
- DREIDING: a generic force field for molecular simulationsDOI
- ReaxFF: A Reactive Force Field for HydrocarbonsDOI
- Charge equilibration for molecular dynamics simulationsDOI
- Starburst Dendrimers: Molecular‐Level Control of Size, Shape, Surface Chemistry, Topology, and Flexibility from Atoms to Macroscopic MatterDOI
- Silicon nanowires as efficient thermoelectric materialsDOI
- ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon OxidationDOI
- Ultrafine jagged platinum nanowires enable ultrahigh mass activity for the oxygen reduction reactionDOI
- Catalysis Research of Relevance to Carbon Management: Progress, Challenges, and OpportunitiesDOI
- High-performance bifunctional porous non-noble metal phosphide catalyst for overall water splittingDOI
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External profiles
- ORCID: https://orcid.org/0000-0003-0097-5716
- OpenAlex: openalex.org
Profile compiled from public sources (Researchmap, OpenAlex, Osaka University faculty directory). Last refreshed 2026-05. Report incorrect information.