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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Hinge Binder Scaffold Hopping Identifies Potent Calcium/Calmodulin-Dependent Protein Kinase Kinase 2
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Crystal Structure Prediction for Benzene Using Basin-Hopping Global Optimization
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Thermodynamics–Structure–Dynamics Correlations and Nonuniversal Effects in the Elastically Collective Activated Hopping Theory of Glass-Forming Liquids
We employ the microscopic Elastically Collective Nonlinear Langevin Equation (ECNLE) theory of activated dynamics in combination with crystal-avoiding simulations to study four inter-related questions for metastable monodisperse hard sphere fluids. The first is how significantly improved integral equation theory structural input (Modified-Verlet (MV) closure) changes the dynamical predictions of ECNLE theory. The main consequence is a modest enhancement of the importance of the collective elastic barrier relative to its local cage contribution, which increases the alpha relaxation time and fragility relative to prior results based on the Percus–Yevick closure. Second, ECNLE-MV theory predictions for the alpha time and self-diffusion constant in the metastable regime are quantitatively compared to our new simulations. The small adjustment of a numerical prefactor that enters the collective elastic barrier leads to quantitative agreement over three decades. Third, using the more accurate MV structural input, ECNLE theory is shown to predict thermodynamics–structure–dynamics “correlations” based on various long and short wavelength scalar properties all related to static two-point collective density fluctuations. The logarithm of the alpha relaxation time scales as a power law with these scalar metrics with an exponent that is significantly lower in the less dense noncooperative activated regime compared to the very dense highly cooperative regime. However, the discovered correlation of activated relaxation with a thermodynamic property (dimensionless compressibility) is not causal in ECNLE theory, but rather reflects a strong connection between the local structural quantities that quantify kinetic constraints in the theory with the amplitude of long wavelength density fluctuations. Fourth, the consequences of chemically specific nonuniversalities associated with the onset condition and relative importance of collective elasticity are studied. In conclusion, the predicted thermodynamics–structure–dynamics correlations are found to be robust, albeit with nontrivial shifts of the onset condition.
Insights into Photosynthetic Energy Transfer Gained from Free-Energy Structure: Coherent Transport, Incoherent Hopping, and Vibrational Assistance Revisited
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Interorbital antisymmetric hopping generated flat bands on kagome and pyrochlore Lattices
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Hopping mediated transport between finite pools of redox proteins
Transport reactions in biology involve the flow of particles—electrons, ions, or molecules—between reservoirs. Here, we explore how electron transport between finite reservoirs depends on the nature of the reservoirs, including their size, occupancy, and interactions. We compare the transport kinetics produced by narrowband and wideband infinite reservoir models (described earlier) with a finite narrowband reservoir model. The transport between finite reservoirs is found to depend on both the initial charge distribution and the number of carriers present. Whether or not a steady-state transport regime is accessed prior to reaching the equilibrium charge distribution depends on these initial conditions.
Recovery of a Luther-Emery phase in the three-band Hubbard ladder with longer-range hopping
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Photon-mediated correlated hopping in a synthetic ladder
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Scaffold hopping by net photochemical carbon deletion of azaarenes
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Untangling the Broadening of Adiabatic Cloud Droplet Spectra through Eddy Hopping in a High-Resolution Cumulus Congestus Simulation
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