Paul Scherrer Institute

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...

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. I...

Geomagnetic field intensity during the last 60,000 years based on 10Be and 36Cl from the Summit ice cores and 14C

Strong and Electroweak Corrections to the Production of a<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mtext mathvariant="normal">Higgs Boson</mml:mtext><mml:mo>+</mml:mo><mml:mn>2</mml:mn><mml:mtext> </mml:mtext><mml:mtext> </mml:mtext><mml:mtext mathvariant="normal">Jets</mml:mtext></mml:math>via Weak Interactions at the Large Hadron Collider

Radiative corrections of strong and electroweak interactions are presented at next-to-leading order for the production of a Higgs boson plus two hard jets via weak interactions ...

Changes in the carbon cycle during the last deglaciation as indicated by the comparison of 10Be and 14C records

Oxidative Electrolyte Solvent Degradation in Lithium‐Ion Batteries: An In Situ Differential Electrochemical Mass Spectrometry Investigation

Differential electrochemical mass spectrometry (DEMS) was used to study the electrochemical decomposition of organic carbonate electrolyte solutions at practical lithium metal o...

Chemisorption bonding, site preference, and chain formation at the K/Si(001)<i>2×1</i>interface

A variety of possible chemisorption models has been investigated for the K/Si(001)2×1 interface by use of the local-density formalism and the discrete variational method to carr...

Adsorption of Cu and Ag atoms on Si(111) surfaces: Local density functional determination of geometries and electronic structures

The electronic structures, adsorption geometries, chemisorption energies, and vibrational frequencies of single Cu and Ag atoms on Si(111) surfaces are determined by self-consis...

Bonding of noble metals to semiconductor surfaces: first-principles calculations of copper and silver on silicon(111)

ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTBonding of noble metals to semiconductor surfaces: first-principles calculations of copper and silver on silicon(111)Shih Hung Chou, ...