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CP2K

CP2K is a freely available (GPL) program, written in Fortran 2003, to perform atomistic and molecular simulations of solid state, liquid, molecular… 
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AbaloneAscalaph DesignerAustin Model 1Car–Parrinello molecular dynamics

Papers overview

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2016
2016
Computational Modelling of Oxygen Defects and Interfaces in Monoclinic HfO2
Hafnia (HfO2) is of particular interest for microelectronics applications. It is currently used as a high-k insulating dielectric… 
2016
2016
A STUDY OF FULLERENE, PORPHYRIN AND THEIR DYAD ON GRAPHENE
Molecular devices employing hybrids of graphene, acting as electron acceptor, with C60 and porphyrin, acting as electron donors… 
2016
2016
CONVERSAS SOBRE ALFABETIZAÇÃO NO CP2
O artigo apresenta a trajetoria da formacao do Grupo de Pesquisa Saberes Docentes em Alfabetizacao que se constituiu como nucleo… 
2014
2014
Ab initio simulation of particle momentum distributions in high-pressure water
Applying pressure to water reduces the average oxygen-oxygen distance, and facilitates the delocalisation of protons along the… 
2012
2012
CP2K – Scalable Atomistic Simulation for the PRACE Community
This report describes the work undertaken under PRACE-1IP to support the European scientific communities who make use of CP2K in… 
2010
2010
Improving the Performance of CP2K on the Cray XT
CP2K is a freely available and increasingly popular Density Functional Theory code for the simulation of a wide range of systems… 
2009
2009
In-situ synthesis and thermal-electrical properties of CP2- polyimide/pristine and amine-functionalized carbon nanofiber composites
Vapor-grown carbon nanofibers (VGCNF) functionalized with amine-containing pendants, viz.H2N-VGCNF, reacted with 2,2-bis(phthalic… 
2007
2007
UCRL-JRNL-227048 X-ray scattering intensities of water at extreme pressure and temperature
We have calculated the coherent x-ray scattering intensity of several phases of water at 1500 and 2000 K under high pressure… 
2005
2005
Proton survivability measurements for candidate solar sail materials
Once thought to be difficult or impossible, solar sailing has come out of science fiction and into the realm of possibility. A… 
1979
1979
The homology 3-spheres with involutions
Let I be a homology 3-sphere which supports an orientation reversing involution. Then ,u(:) = 0. In this paper we study the… 
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