From molecules to solids with the DMol3 approach
Recent extensions of the DMol3 local orbital density functional method for band structure calculations of insulating and metallic solids are described. Furthermore the method fo...
Publications
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629 publications
VI. The phenomena of rupture and flow in solids
In the course of an investigation of the effect of surface scratches on the mechanical strength of solids, some general conclusions were reached which appear to have a direct be...
Minimal information for studies of extracellular vesicles 2018 (MISEV2018): a position statement of the International Society for Extracellular Vesicles and update of the MISEV2014 guidelines
ABSTRACT The last decade has seen a sharp increase in the number of scientific publications describing physiological and pathological functions of extracellular vesicles (EVs), ...
Efficacy and Safety of the mRNA-1273 SARS-CoV-2 Vaccine
The mRNA-1273 vaccine showed 94.1% efficacy at preventing Covid-19 illness, including severe disease. Aside from transient local and systemic reactions, no safety concerns were ...
Bodies That Matter
In Bodies That Matter, renowned theorist and philosopher Judith Butler argues that theories of gender need to return to the most material dimension of sex and sexuality: the bod...
Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules
An extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first-row atoms carbon to fluorine. In t...
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB
Molecular mechanics is powerful for its speed in atomistic simulations, but an accurate force field is required. The Amber ff99SB force field improved protein secondary structur...
Trends, Rhythms, and Aberrations in Global Climate 65 Ma to Present
Since 65 million years ago (Ma), Earth's climate has undergone a significant and complex evolution, the finer details of which are now coming to light through investigations of ...
Cancer Statistics, 2008
Each year, the American Cancer Society estimates the number of new cancer cases and deaths expected in the United States in the current year and compiles the most recent data on...
Carbon Nanotubes--the Route Toward Applications
Many potential applications have been proposed for carbon nanotubes, including conductive and high-strength composites; energy storage and energy conversion devices; sensors; fi...
<i>Planck</i>2015 results
We present results based on full-mission Planck observations of temperature and polarization anisotropies of the CMB. These data are consistent with the six-parameter inflationa...