Zobrazeno 1 - 10
of 777
pro vyhledávání: '"SPACE GAUSSIAN PSEUDOPOTENTIALS"'
Publikováno v:
Computer Physics Communications
Computer Physics Communications, 2016, 208, pp.1-8. ⟨10.1016/j.cpc.2016.06.012⟩
Computer Physics Communications, Elsevier, 2016, 208, pp.1-8. ⟨10.1016/j.cpc.2016.06.012⟩
Computer Physics Communications, 2016, 208, pp.1-8. ⟨10.1016/j.cpc.2016.06.012⟩
Computer Physics Communications, Elsevier, 2016, 208, pp.1-8. ⟨10.1016/j.cpc.2016.06.012⟩
International audience; We present a Projector Augmented-Wave (PAW) method based on a wavelet basis set. We implemented our wavelet-PAW method as a PAW library in the ABINIT package [http://www.abinit.org] and into BigDFT [http://www.bigdft.org]. We
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::95cf4e1b5adfcb76c76b3a0297e727cb
https://doi.org/10.1016/j.cpc.2016.06.012
https://doi.org/10.1016/j.cpc.2016.06.012
Autor:
Tsjerk A. Wassenaar, Kenneth Kroenlein, Boris I. Yakobson, Alex Smolyanitsky, Eugene Paulechka
Publikováno v:
Acs Nano, 10(9), 9009-9016. AMER CHEMICAL SOC
We propose an aqueous functionalized molybdenum disulfide nanoribbon suspended over a solid electrode as the first capacitive displacement sensor aimed at determining the DNA sequence. The detectable sequencing events arise from the combination of Wa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::949f829c9845d9166d221d75eb09ec3e
https://doi.org/10.1021/acsnano.6b05274
https://doi.org/10.1021/acsnano.6b05274
Autor:
Stefania Rapino, Andrea Gualandi, Andrea Fiorani, A. Santana Bonilla, Pier Giorgio Cozzi, Paolo Samorì, Artur Ciesielski, M. El Garah, Rafael Gutierrez, Massimo Marcaccio, Francesco Paolucci, Matteo Iurlo, Matteo Calvaresi, Francesco Zerbetto, Luca Mengozzi, Gianaurelio Cuniberti
Publikováno v:
Nanoscale. 8:13678-13686
Tuning the intermolecular interactions among suitably designed molecules forming highly ordered self-assembled monolayers is a viable approach to control their organization at the supramolecular level. Such a tuning is particularly important when app
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f9a417ec602632591e88b59281beaefb
https://doi.org/10.1039/c6nr03424a
https://doi.org/10.1039/c6nr03424a
Publikováno v:
Physical review applied
© 2018 American Physical Society. Based on a rational classification of defects in amorphous materials, we propose a simplified model to describe intrinsic defects and hydrogen impurities in amorphous indium gallium zinc oxide (a-IGZO). The proposed
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5c3407d898214dc477842856c85b3194
https://doi.org/10.1103/physrevapplied.9.054039
https://doi.org/10.1103/physrevapplied.9.054039
Publikováno v:
Journal of applied physics
The effects of hole injection in amorphous-IGZO is analyzed by means of first-principles calculations. The injection of holes in the valence band tail states leads to their capture as a polaron, with high self-trapping energies (from 0.44 to 1.15 eV)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::264757947e4d6db40b2383c7ee6dd471
https://hdl.handle.net/10067/1515700151162165141
https://hdl.handle.net/10067/1515700151162165141
Autor:
Xiao Cheng Zeng, Navneet Singh Khetrapal, Hannes Jónsson, Hui Li, Andreas Pedersen, Lei Li, Yi Gao
Publikováno v:
NANO LETTERS. 15(1):682-688
Relative stability of geometric magic-number gold nanoclusters with high point-group symmetry ((Ih), D(5h), O(h)) and size up to 3.5 nm, as well as structures obtained by global optimization using an empirical potential, is investigated using density
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f10599c4507794983b5d304048499884
https://doi.org/10.1021/nl504192u
https://doi.org/10.1021/nl504192u
Publikováno v:
CHEMICAL PHYSICS LETTERS
Identification of radiation-induced radicals in relatively simple molecules is a prerequisite for the understanding of reaction pathways of the radiation chemistry of complex systems. Sucrose presents an additional practical interest as a versatile r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b6a083322b1a88a4f25e6eec4245018a
http://hdl.handle.net/10852/59964
http://hdl.handle.net/10852/59964
Autor:
German Sastre, Kevin Hendrickx, Andy Van Yperen-De Deyne, Pascal Van Der Voort, Louis Vanduyfhuys, Veronique Van Speybroeck, Karen Hemelsoet
Publikováno v:
RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
instname
THEORETICAL CHEMISTRY ACCOUNTS
Theoretical Chemistry Accounts
instname
THEORETICAL CHEMISTRY ACCOUNTS
Theoretical Chemistry Accounts
[EN] The absorption properties of UiO-type metal-organic frameworks are computed using TD-DFT simulations on the organic linkers. A set of nine isoreticular structures, including the UiO-66 and UiO-67 materials and functionalized variants, are examin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f94a177259d018c2c822d0158b2e161e
https://doi.org/10.1007/s00214-016-1842-8
https://doi.org/10.1007/s00214-016-1842-8
Autor:
B. Van Troeye, David Waroquiers, A. Martin, J. Bieder, A.A. Shukri, Fan Liu, Julia Wiktor, Josef W. Zwanziger, Jean-Michel Beuken, Bernard Amadon, Yann Pouillon, Aurélien Lherbier, G. Geneste, Antoine Levitt, M. Delaveau, Oleg Rubel, A. Gerossier, Matthieu J. Verstraete, F. Jollet, Samuel Poncé, L. He, Yannick Gillet, Boris Dorado, Donat J. Adams, S. Le Roux, C. Espejo, Damien Caliste, Martin Stankovski, Bruno Rousseau, Marc Torrent, D. R. Hamann, Fabien Bruneval, Michel Côté, Bin Xu, Christophe Audouze, Carlos A. Martins, Tonatiuh Rangel, F. Dahm, Alessandra Romero, Micael J. T. Oliveira, Gian-Marco Rignanese, Luigi Genovese, Igor Lukačević, A. Zhou, Gérald Jomard, M. Di Gennaro, Eric Bousquet, J. Laflamme Janssen, Matteo Giantomassi, Thomas Applencourt, A. Bokhanchuk, M. J. van Setten, Xavier Gonze, F Da Pieve, F. Abreu Araujo
Publikováno v:
Computer Physics Communications
Computer Physics Communications, 2016, 205, pp.106-131. ⟨10.1016/j.cpc.2016.04.003⟩
Computer Physics Communications, Elsevier, 2016, 205, pp.106-131. ⟨10.1016/j.cpc.2016.04.003⟩
Computer Physics Communications, 2016, 205, pp.106-131. ⟨10.1016/j.cpc.2016.04.003⟩
Computer Physics Communications, Elsevier, 2016, 205, pp.106-131. ⟨10.1016/j.cpc.2016.04.003⟩
ABINIT is a package whose main program allows one to find the total energy, charge density, electronic structure and many other properties of systems made of electrons and nuclei, (molecules and periodic solids) within Density Functional Theory (DFT)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1c1698dad580785d13d2e78b354469d0
https://cea.hal.science/cea-01849847
https://cea.hal.science/cea-01849847
Autor:
Alejandro J. Vila, Alessandra Magistrato, Matteo Dal Peraro, Roberta Pierattelli, Paolo Carloni, Jacopo Sgrignani
Publikováno v:
Journal of computer-aided molecular design (Dordr., Online) 26 (2012): 425–435. doi:10.1007/s10822-012-9571-0
info:cnr-pdr/source/autori:Sgrignani, J ; Magistrato, A; Dal Peraro, M; Vila, AJ ; Carloni, P ; Pierattelli, R/titolo:On the active site of mononuclear B1 metallo beta-lactamases: a computational study/doi:10.1007%2Fs10822-012-9571-0/rivista:Journal of computer-aided molecular design (Dordr., Online)/anno:2012/pagina_da:425/pagina_a:435/intervallo_pagine:425–435/volume:26
info:cnr-pdr/source/autori:Sgrignani, J ; Magistrato, A; Dal Peraro, M; Vila, AJ ; Carloni, P ; Pierattelli, R/titolo:On the active site of mononuclear B1 metallo beta-lactamases: a computational study/doi:10.1007%2Fs10822-012-9571-0/rivista:Journal of computer-aided molecular design (Dordr., Online)/anno:2012/pagina_da:425/pagina_a:435/intervallo_pagine:425–435/volume:26
Metallo-beta-lactamases (M beta Ls) are Zn(II)-based bacterial enzymes that hydrolyze beta-lactam antibiotics, hampering their beneficial effects. In the most relevant subclass (B1), X-ray crystallography studies on the enzyme from point to either tw
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::06c1a908753caaa313a407f8a027f115
https://doi.org/10.1007/s10822-012-9571-0
https://doi.org/10.1007/s10822-012-9571-0