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Nicholas Humphrey
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Ab Initio Molecular Dynamics Reveals New Metal-Binding Sites in Atomically Dispersed Pt1/TiO2 Catalysts
N Humphrey, S Bac, S Mallikarjun Sharada
The Journal of Physical Chemistry C 124 (44), 24187-24195, 2020
192020
Permeation of CO2 and N2 through glassy poly(dimethyl phenylene) oxide under steady‐ and presteady‐state conditions
M Soniat, M Tesfaye, A Mafi, DJ Brooks, ND Humphrey, LC Weng, ...
Journal of Polymer Science 58 (9), 1207-1228, 2020
112020
Adsorbate-assisted migration of the metal atom in atomically dispersed catalysts: An ab initio molecular dynamics study
N Humphrey, S Bac, S Mallikarjun Sharada
The Journal of Chemical Physics 154 (23), 2021
72021
Comparing the oxygen reduction reaction on selectively edge halogen doped graphene from quantum mechanics
N Humphrey, R Rodriguez, G Arias, E Thai, E Muro, BV Merinov, ...
Journal of Catalysis 381, 295-307, 2020
52020
Computational Study of Butyrylcholinesterase Inhibition by Aryl Alkyl Cholinyl Phosphorus Derivatives
N Humphrey, M Sanchez, C Chung, E Sorin
Biophysical Journal 114 (3), 680a, 2018
22018
Nanoscale Iron Redistribution during Thermochemical Decomposition of CaTi1–xFexO3−δ Alters the Electrical Transport Pathway: Implications for Oxygen …
J Luong, X Wang, A Tsung, N Humphrey, H Guo, BX Lam, ...
ACS Applied Nano Materials 6 (3), 1620-1630, 2023
12023
A Hands-On Collaboration-Ready Single-or Interdisciplinary Computational Exercise in Molecular Recognition and Drug Design
P Allen, N Nguyen, ND Humphrey, J Mao, D Chavez-Bonilla, EJ Sorin
Education Sciences 14 (2), 139, 2024
2024
Multiscale modeling of time-dependent CO2 and N2 permeation through a glassy polymer at steady and non-steady state
M Soniat, M Tesfaye, D Brooks, N Humphrey, LC Weng, B Merinov, ...
2019
DFT simulation of edge halogenated nanosheets as an ORR catalyst in fuel cells
N Humphrey, R Rodriguez, G Arias, T Yu, W Goddard
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 254, 2017
2017
DFT simulation of nitrogen-doped graphene as an ORR catalyst in fuel cells
G Arias, N Humphrey, W Goddard, T Yu
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 254, 2017
2017
DFT Simulation of Edge Halogenated Graphene Nanosheets As an ORR Catalyst in Fuel Cells
R Rodriguez, N Humphrey, G Arias, WA Goddard III, TH Yu
Electrochemical Society Meeting Abstracts 231, 581-581, 2017
2017
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Articles 1–11