Generalized Gradient Approximation Made Simple
Generalized gradient approximations (GGA's) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present...
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785 publications
<i>Ab initio</i>molecular dynamics for liquid metals
We present ab initio quantum-mechanical molecular-dynamics calculations based on the calculation of the electronic ground state and of the Hellmann-Feynman forces in the local-d...
A Novel Coronavirus from Patients with Pneumonia in China, 2019
In December 2019, a cluster of patients with pneumonia of unknown cause was linked to a seafood wholesale market in Wuhan, China. A previously unknown betacoronavirus was discov...
Fast unfolding of communities in large networks
We propose a simple method to extract the community structure of large networks. Our method is a heuristic method that is based on modularity optimization. It is shown to outper...
La certeza de lo impredecible: Cultura Educación y Sociedad en tiempos de COVID19
El año 2020 ha sido sin duda uno que recordaremos como el más desafiante para nuestra generación, si se le observa desde una perspectiva global. Fue el año en que el mundo se co...
A unified formulation of the constant temperature molecular dynamics methods
Three recently proposed constant temperature molecular dynamics methods by: (i) Nosé (Mol. Phys., to be published); (ii) Hoover et al. [Phys. Rev. Lett. 48, 1818 (1982)], and Ev...
Improved Survival with Ipilimumab in Patients with Metastatic Melanoma
Ipilimumab, with or without a gp100 peptide vaccine, as compared with gp100 alone, improved overall survival in patients with previously treated metastatic melanoma. Adverse eve...