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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345 publications
Singular Integrals and Differentiability Properties of Functions.
Singular integrals are among the most interesting and important objects of study in analysis, one of the three main branches of mathematics. They deal with real and complex numb...
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...
Ad-hoc on-demand distance vector routing
An ad-hoc network is the cooperative engagement of acollection of mobile nodes without the required intervention of any centralizedaccess point or existing infrastructure. In th...
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...
Global epidemiology of nonalcoholic fatty liver disease—Meta‐analytic assessment of prevalence, incidence, and outcomes
Nonalcoholic fatty liver disease (NAFLD) is a major cause of liver disease worldwide. We estimated the global prevalence, incidence, progression, and outcomes of NAFLD and nonal...
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...
Wireless Communications
Wireless technology is a truly revolutionary paradigm shift, enabling multimedia communications between people and devices from any location. It also underpins exciting applicat...
Tumor Angiogenesis: Therapeutic Implications
THE growth of solid neoplasms is always accompanied by neovascularization. This new capillary growth is even more vigorous and continuous than a similar outgrowth of capillary s...