J
James D. Kubicki
Researcher at University of Texas at El Paso
Publications - 223
Citations - 11508
James D. Kubicki is an academic researcher from University of Texas at El Paso. The author has contributed to research in topics: Density functional theory & Adsorption. The author has an hindex of 58, co-authored 216 publications receiving 10151 citations. Previous affiliations of James D. Kubicki include Bowling Green State University & Yale University.
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Photoinduced activation of CO2 on Ti-based heterogeneous catalysts: Current state, chemical physics-based insights and outlook
TL;DR: A review of the current knowledge of the chemical physics of CO2 photoreduction on titania (TiO2)-based catalysts and Ti-species in porous materials is presented in this paper.
Kinetics of Water-Rock Interaction
TL;DR: In this paper, the transition state theory and molecular orbital calculations applied to rates and reaction mechanisms in geochemical reactions were applied to analyze the mineral-water interface and the dynamics of mineral dissolution.
BookDOI
Kinetics of water-rock interaction
TL;DR: In this paper, the transition state theory and molecular orbital calculations applied to rates and reaction mechanisms in geochemical reactions were applied to analyze the mineral-water interface and the dynamics of mineral dissolution.
Journal ArticleDOI
Ion adsorption at the rutile-water interface: linking molecular and macroscopic properties.
Zhan Zhang,Zhan Zhang,Paul Fenter,L. Cheng,Neil C. Sturchio,Neil C. Sturchio,Michael J. Bedzyk,Michael J. Bedzyk,Milan Předota,Milan Předota,Andrei V. Bandura,James D. Kubicki,Serguei N. Lvov,Peter T. Cummings,Ariel A. Chialvo,M. K. Ridley,Pascale Bénézeth,Lawrence M. Anovitz,Donald A. Palmer,Michael L. Machesky,David J. Wesolowski +20 more
TL;DR: This multitechnique and multiscale approach demonstrates the compatibility of bond-valence models of surface oxygen proton affinities and Stern-based models of the EDL structure, with the actual molecular interfacial distributions observed experimentally, revealing new insight into EDL properties including specific binding sites and hydration states of sorbed ions, interfacial solvent properties, and the effect of solution ionic strength.
Journal ArticleDOI
Electric Double Layer at the Rutile (110) Surface. 1. Structure of Surfaces and Interfacial Water from Molecular Dynamics by Use of ab Initio Potentials
Milan Předota,Andrei V. Bandura,Peter T. Cummings,James D. Kubicki,David J. Wesolowski,and A. A. Chialvo,Michael L. Machesky +6 more
TL;DR: In this article, a force field for interactions of water molecules with the (110) surface of rutile (α-TiO2) has been generalized for atomistically detailed molecular dynamics simulations of the interfacial structure of the uncharged mineral surface in contact with liquid SPC/E water at 298 K and 1 atm.