6 citations · 17 across the 11 of their papers we have counts for
11 papers
Can it be detected? A computational protocol for evaluating MOF-metal oxide chemiresistive sensors for early disease detection
Maryam Nurhuda, Ken-ichi Otake, Susumu Kitagawa +1
Human breath contains over 3000 volatile organic compounds, abnormal concentrations of which can indicate the presence of certain diseases. Recently, metal-organic framework (MOF)-…
Fast generation of quantum dynamics data using a GPU implementation of the time-dependent Schrodinger equation
Rei Nagaya, Haruki Omatsu, Daniel M. Packwood
Efficient methods for generating samples of wave packet trajectories are needed to build machine learning models for quantum dynamics. However, simulating such data by direct integ…
Exciton diffusion in amorphous organic semiconductors: reducing simulation overheads with machine learning
Chayanit Wechwithayakhlung, Geoffrey R. Weal, Yu Kaneko +3
Simulations of exciton and charge hopping in amorphous organic materials involve numerous physical parameters. Each of these parameters must be computed from costly ab initio calcu…
Comparative evaluation of catalyst materials using a binary choice model
Keiji Sakakibara, Daniel M. Packwood
Advances in algorithms and hardware have enabled computers to design new materials atom-by-atom. However, in order for these computer-generated materials to truly address problems…
Data-Driven Design of a New Organic Semiconductor via an Electronic Structure Chart
Daniel M. Packwood, Yu Kaneko, Daiji Ikeda +1
Data-driven methodologies for designing new materials are developing apace, yet advances for organic crystals have been infrequent. For organic crystals, the need to predict solid-…
Magnetic on-surface assemblies predicted from a pious computational method
Daniel M. Packwood
Molecular self-assembly will not become a routine method for building nanomaterials unless our ability to predict the outcome of this process is dramatically improved. Even then, r…
Stochastic Boltzmann Equation for Magnetic Relaxation in High-Spin Molecules
Daniel M. Packwood, Helmut G. Katzgraber, Winfried Teizer
We introduce the stochastic Boltzmann equation (SBE) as an approach for exploring the spin dynamics of magnetic molecules coupled to a stochastic environment. The SBE is a time-evo…
2D molecular magnets with weak topological invariant magnetic moments: Mathematical prediction of targets for chemical synthesis
Daniel M. Packwood, Kelley T. Reaves, Filippo Leonida Federici +2
An open problem in applied mathematics is to predict interesting molecules which are realistic targets for chemical synthesis. In this paper, we use a spin Hamiltonian-type model t…
An analogy between the thermal equilibration of a gas mixture and transverse relaxation in magnetic resonance spectroscopy
Daniel M. Packwood
We study a gas containing two components, a small component P and a large component Q. P is selectively heated to a high temperature and then returns to equilibrium via collisions…
Dephasing by a Continuous-Time Random Walk Process
Daniel M Packwood, Yoshitaka Tanimura
Stochastic treatments of magnetic resonance spectroscopy and optical spectroscopy require evaluations of functions like <exp(i int_0^t Q(s)ds)>, where t is time, Q(s) is the value…
Moments of Sums of Independent and Identically Distributed Random Variables
Daniel M. Packwood
We present an analytic method for computing the moments of a sum of independent and identically distributed random variables. The limiting behavior of these sums is very important…