cp2k has become a versatile open‐source tool for the simulation of complex systems on the
nanometer scale. It allows for sampling and exploring potential energy surfaces that can be …

… J URG HUTTER Organisch {chemisches Institut, Universit at Z urich Winterthurerstrasse 190,
8057 Z urich, Switzerland E {mail: hutter@ oci. unizh. ch The rapidly growing eld of ab initio …

Many cancers that present in children and adolescents are curable with surgery, chemotherapy,
and/or radiation therapy. Potential adverse consequences of treatment include sterility, …

… 23) E x slater = ∑ j d r C n j 4 3 , where dr is a volume element, and the corresponding
derivative is given as (24) ∂ E x slater ∂ n i ∂ n i ∂ P μ ν = ∑ j d r C 4 3 n j 1 3 δ i j ∂ n i ∂ P μ ν …

… The basis sets in this work have been derived for use with the analytical dual-space
pseudopotentials proposed by Goedecker, Teter, and Hutter (GTH) 26 and as parametrized for …

… Goedecker, Teter, and Hutter proposed a dual-space Gaussian-type pseudopotential which
is separable and satisfies an optimality criterion for the real-space integration of the nonlocal …

We present pseudopotential coefficients for the first two rows of the Periodic Table. The
pseudopotential is of an analytic form that gives optimal efficiency in numerical calculations using …

Images and force measurements taken by an atomic‐force microscope (AFM) depend greatly
on the properties of the spring and tip used to probe the sample’s surface. In this article, we …

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

Background NVX-CoV2373 is an adjuvanted, recombinant spike protein nanoparticle vaccine
that was shown to have clinical efficacy for the prevention of coronavirus disease 2019 (…