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A set of successively more accurate self-consistent equations for the one-electron Green's function have been derived. They correspond to an expansion in a screened potential rather than the bare Coulomb potential. The f...

We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage b...

The number of sequenced plant genomes and associated genomic resources is growing rapidly with the advent of both an increased focus on plant genomics from funding agencies, and the application of inexpensive next genera...

In just three years, the green fluorescent protein (GFP) from the jellyfish Aequorea victoria has vaulted from obscurity to become one of the most widely studied and exploited proteins in biochemistry and cell biology. I...

BACKGROUND: Serum creatinine concentration is widely used as an index of renal function, but this concentration is affected by factors other than glomerular filtration rate (GFR). OBJECTIVE: To develop an equation to pre...

Abstract It is pointed out that one of the main effects of correlation phenomena in d- and f-bands is to give rise to behaviour characteristic of the atomic or Heitler-London model. To investigate this situation a simple...

Abstract Proteins are essential to life, and understanding their structure can facilitate a mechanistic understanding of their function. Through an enormous experimental effort 1–4 , the structures of around 100,000 un...

We propose a simple analytic representation of the correlation energy ${\mathrm{\ensuremath{\varepsilon}}}_{\mathit{c}}$ for a uniform electron gas, as a function of density parameter ${\mathit{r}}_{\mathit{s}}$ and rela...

We review the dynamical mean-field theory of strongly correlated electron systems which is based on a mapping of lattice models onto quantum impurity models subject to a self-consistency condition. This mapping is exact ...

A novel scoring function to estimate protein-ligand binding affinities has been developed and implemented as the Glide 4.0 XP scoring function and docking protocol. In addition to unique water desolvation energy terms, p...

Global food demand is increasing rapidly, as are the environmental impacts of agricultural expansion. Here, we project global demand for crop production in 2050 and evaluate the environmental impacts of alternative ways ...

Partial table of contents: THE ALGEBRA OF LINEAR TRANSFORMATIONS AND QUADRATIC FORMS. Transformation to Principal Axes of Quadratic and Hermitian Forms. Minimum-Maximum Property of Eigenvalues. SERIES EXPANSION OF ARBITR...

This paper is based on the elementary remark that the extraction of gauge invariant results from a formally gauge invariant theory is ensured if one employs methods of solution that involve only gauge covariant quantitie...

Prior to the twentieth century, theories of knowledge were inherently perceptual. Since then, developments in logic, statistics, and programming languages have inspired amodal theories that rest on principles fundamental...

Background Metal-organic frameworks (MOFs) are made by linking inorganic and organic units by strong bonds (reticular synthesis). The flexibility with which the constituents’ geometry, size, and functionality can be va...

Materias / palabras clave: green chemical engineering, green alternative & functional materials, biochemistry and bioengineering, simulations, environment engineering & eco-industry; Technology: Chemical technology: Chemical engineering; Science: ...