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by
Wang, Xiaoyu, author.
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reduction pathway of O2) over an activation barrier of ∼ 0.29 eV. Henry Eyring's transition state theory
by
Geva, Nadav, author.
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, molecular dynamics, and kinetic theory, I have explored the geometry, morphology, electronic structure, and
by
Pejlovas, Aaron Matthew, author.
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concentrations. This isotopologue data is crucial in order to obtain key gas phase molecular structure parameters
by
Otto, John P., author. (orcid)0000-0002-2479-3012
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bounds predicted by Forster theory in a temperature-controlled resorcin[4]arene molecular switch. In a
by
Li, Qiaochu, author.
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developments in molecular-motor theory and experiments in cell-free studies.
by
Soto, Adrián, author.
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question of the existence of two coexisting microscopic molecular environments. Lastly, we apply density
by
Oldham, Claire, author.
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between the low and high molecular weight fractions of plasma was determined by an ultrafiltration
by
Degaga, Gemechis D., author.
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in MOF-74-Mg/Zn. The study was first implemented by adopting a molecular cluster approach, and later
by
Gong, Jixuan, author.
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potentials. Then through the combination of the classical first order shell theory, the non-local elasticity
by
Nite, Collette M., author.
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dependent density functional theory (TDDFT) are methods capable of calculating large molecular systems
by
Li, Lesheng, author.
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calculations, and first-principles molecular dynamics. We conclude that hot electron transfer to chemisorbed
by
Yao, Yi, author.
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investigated how to include charge transfer effects in a more succinct way for classical molecular dynamics
by
Drahushuk, Lee William, author.
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-pore separation factors are dictated by Knudsen selectivity, inversely proportional to the molecular weight
by
Van der Munnik, Nicholas, author.
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interactions. Abeta was simulated using fully-atomistic replica exchange molecular dynamics. We use an ensemble
by
Laue, Cheyenne Louise, author.
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cultural variation and complexity. Using computer simulation and the nearly neutral theory of molecular
by
Westwood, Mark, author. (orcid)0000-0001-6846-8134
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electron paramagnetic resonance techniques, X-ray crystallography, and density functional theory
by
Yang, Shaowei, author.
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, according to the molecular transport theory and experimental results on other membranes of similar pore size
by
Mackinnon, Bruce, author.
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high molecular weight bands (> 100 kDa) was independently correlated with rate of change in estimated
by
Sinha, Moitreyee, author.
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theory of elastic wave propagation was used to provide a theoretical framework relating the wave speeds
by
Gill, Jason Harry, author.
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progression factor, supporting the theory that PPs permit the survival and promotion of potentially
by
Guzman, David M., author.
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electrochemical dynamics with implicit degrees of freedom and density functional theory was developed to study the
by
Choi, Bonnie, author.
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individual molecular clusters. By using a scanning tunneling microscope-based break-junction technique and
by
Santillan, Ezequiel, author.
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succession; and (4) incorporate frameworks from ecological theory to aid in the understanding of these three
by
Yang, Lin, author. (orcid)0000-0003-0282-6116
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molecular dynamics simulation, Monte Carlo method simulation, and related technical issues in the computer
by
Senanayake, Ravithree Dhaneeka, author.
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lying in the visible range are investigated using the time-dependent density functional theory method
by
Buenning, Eileen N., author.
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) response shows that below a critical molecular weight, these systems transition from polymeric to that of a
by
Ma, Dan, author. (orcid)0000-0001-9701-2750
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phenomenon in depth, using micelle theory and coarse-grained dissipative particle dynamics (DPD) simulations
by
Corbett, Joseph P., author.
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-principles density functional theory calculations to determine the reconstructions of theL10-MnGa(001) surface. We
by
Virca, Carolyn Noëlle, author.
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Functional Theory (DFT) computations. Thermodynamic properties of the molecular nickel compound were
by
Han, Meng, author. (orcid)0000-0003-4763-5559
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materials, this model combined with the residual thermal reffusivity theory, predicts a structural domain
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