J
José M. Soler
Researcher at Autonomous University of Madrid
Publications - 169
Citations - 26404
José M. Soler is an academic researcher from Autonomous University of Madrid. The author has contributed to research in topics: Density functional theory & van der Waals force. The author has an hindex of 53, co-authored 169 publications receiving 23325 citations. Previous affiliations of José M. Soler include International School for Advanced Studies & Massachusetts Institute of Technology.
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Coordination chemistry of 6-thioguanine derivatives with cobalt: toward formation of electrical conductive one-dimensional coordination polymers.
Pilar Amo-Ochoa,Simone S. Alexandre,Samira Hribesh,Miguel A. Galindo,Oscar Castillo,Carlos J. Gómez-García,Andrew R. Pike,José M. Soler,Andrew Houlton,Félix Zamora +9 more
TL;DR: In this work, synthetized and characterized by X-ray diffraction five cobalt complexes with 6-thioguanine (6-ThioGH), 6- ThioGuoH, or 2'-deoxy-6-thIoguanosine (2'-d- 6-ThIOGuoh) ligands, which form extensive H-bond interactions to generate 3D supramolecular networks.
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Ab initioenergetics and kinetics study of H2and CH4in the SI clathrate hydrate
Qi Li,Brian Kolb,Guillermo Román-Pérez,José M. Soler,Felix Yndurain,Lingzhu Kong,David C. Langreth,Timo Thonhauser +7 more
TL;DR: In this paper, the authors present ab initio results at the density functional theory level for the energetics and kinetics of H${}_{2}$ and CH{}_{4}$ in the SI clathrate hydrate.
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Atomic layering at the liquid silicon surface: A first-principles simulation
G. Fabricius,Emilio Artacho,Daniel Sánchez-Portal,Pablo Ordejón,David A. Drabold,José M. Soler +5 more
TL;DR: In this paper, the authors simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry, and find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and Hg.
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How much quantitative information may be expected from programmed desorption experiments
TL;DR: In this paper, the authors integrated numerically the differential equation for temperature-programmed first order thermal desorption: dθ/dt = − θνexp( - E/kT), where θ is the coverage.
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Optimization of an exchange-correlation density functional for water.
TL;DR: The application of DPPS to water sheds new light on why density functional theory has performed rather poorly for liquid water, on what improvements are needed, and on the intrinsic limitations of the generalized gradient approximation to electron exchange and correlation.