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Proton Displacements Coupled to Primary Electron Transfer in the Rhodobacter Sphaeroides Reaction Center
(American Chemical Society, 2013-05)
Using first-principles molecular dynamics (AIMD) and constrained density functional theory (CDFT) we identify the pathway of primary electron transfer in the R. Sphaeroides reaction center from the special pair excited ...
CONSTRAINING THE NONEXTENSIVE MASS FUNCTION OF HALOS FROM BAO, CMB AND X-RAY DATA
(WORLD SCIENTIFIC PUBL CO PTE LTD, 2010)
Clusters of galaxies are the most impressive gravitationally-bound systems in the universe, and their abundance (the cluster mass function) is an important statistic to probe the matter density parameter (Omega(m)) and the ...
Constraining the halo bispectrum in real and redshift space from perturbation theory and non-linear stochastic bias
(Wiley Blackwell Publishing, Inc, 2015-04)
We present a method to produce mock galaxy catalogues with efficient perturbation theory schemes, which match the number density, power spectra and bispectra in real and in redshift space from N-body simulations. The ...
Density-functional theory with additional basic variables: Extended Legendre transform
(2009)
In a recent series of papers, Higuchi and Higuchi defined an extended constrained-search procedure by extending the Levy constrained search by adding additional constraints. As shown here, this procedure can be equivalently ...
Philicity indices within the spin-polarized density-functional theory framework
(AMER INST PHYSICS, 2006-01-28)
The electrophilicity index is analyzed within the framework of spin-polarized density-functional theory. In this context, constrained philicities, omega(N)equivalent to(mu(N))(2)/(2 eta(NN)), are introduced in order to ...
Symmetric nonlocal weighted density approximations from the exchange-correlation hole of the uniform electron gas
(American Chemical Society, 2012)
Nonlocal exchange-correlation energy functionals are constructed using the accurate model exchange-correlation hole for the uniform electron gas developed by Gori-Giorgi and Perdew. The exchange-correlation hole is constrained ...
Constrained optimization framework for joint inversion of geophysical data sets
(2013-09-17)
Many experimental techniques in geophysics advance the understanding of Earth processes by estimating and interpreting Earth structure (e.g. velocity and/or density structure). Different types of geophysical data can be ...
Elastic anomalies in glasses: Elastic string theory understanding of the cases of glycerol and silica
(American Physical Society, 2020)
In this work we present an implementation of the analytical string theory recently applied to the description of glasses. These are modeled as continuum media with embedded elastic string heterogeneities, randomly located ...
Too packed to change: Side-chain packing and site-specific substitution rates in protein evolution
(PeerJ Inc, 2015-04)
In protein evolution, due to functional and biophysical constraints, the rates of amino acid substitution differ from site to site. Among the best predictors of site-specific rates are solvent accessibility and packing ...