Donor-acceptor co-adsorption ratio controls structure and electronic properties of two-dimensional alkali-organic networks on Ag(100)

Autor: Sohail, B., Blowey, P. J., Rochford, L. A., Ryan, P. T. P., Duncan, D. A., Lee, T. -L., Starrs, P., Costantini, G., Woodruff, D. P., Maurer, R. J.

The results are presented of a detailed combined experimental and theoretical investigation of the influence of coadsorbed electron-donating alkali atoms and the prototypical electron acceptor molecule TCNQ (7,7,8,8-tetracyanoquinodimethane) on the A

Externí odkaz: http://arxiv.org/abs/2208.10849

Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory I: Theory

Autor: Litman, Y., Pós, E. S., Box, C. L., Martinazzo, R., Maurer, R. J., Rossi, M.

Reactions involving adsorbates on metallic surfaces and impurities in bulk metals are ubiquitous in a wide range of technological applications. The theoretical modelling of such reactions presents a formidable challenge for theory because nuclear qua

Externí odkaz: http://arxiv.org/abs/2202.08668

Unifying machine learning and quantum chemistry -- a deep neural network for molecular wavefunctions

Autor: Schütt, K. T., Gastegger, M., Tkatchenko, A., Müller, K. -R., Maurer, R. J.

Machine learning advances chemistry and materials science by enabling large-scale exploration of chemical space based on quantum chemical calculations. While these models supply fast and accurate predictions of atomistic chemical properties, they do

Externí odkaz: http://arxiv.org/abs/1906.10033

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DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

Autor: Hourahine, B., Aradi, B., Blum, V., Bonafé, F., Buccheri, A., Camacho, C., Cevallos, C., Deshaye, M. Y., Dumitric, T. Ä., Dominguez, A., Ehlert, S., Elstner, M., Van Der Heide, T., Hermann, J., Irle, S., Kranz, J. J., Köhler, C., Kowalczyk, T., Kubař, T., Lee, I. S., Lutsker, V., Maurer, R. J., Min, S. K., Mitchell, I., Negre, C., Niehaus, T. A., Niklasson, A. M. N., Page, A. J., Pecchia, A., Penazzi, G., Persson, M. P., Å&tild, ezáč, J., Sánchez, C. G., Sternberg, M., Stöhr, M., Stuckenberg, F., Tkatchenko, A., Yu, V. W.-Z., Frauenheim, T.

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 152 (12), pp.124101. ⟨10.1063/1.5143190⟩
The Journal of Chemical Physics
The journal of chemical physics, 152 (12), Art. Nr.: 124101
Buccheri, A, Hourahine, B, Aradi, B, Blum, V, Bonafé, F, Camacho, C, Cevallos, C, Deshaye, M, Dumitrica, T, García, A, Ehlert, S, Elstner, M, van der Heide, T, Hermann, J, Irle, S, Kranz, J, Köhler, C, Kowalczyk, T, Kubar, T, Seong Lee, I, Lutsker, V, Maurer, R, Min, S, Mitchell, I, Negre, C, Niehaus, T, Niklasson, A, Page, A, Pecchia, A, Penazzi, G, Persson, M, Rezac, J, Sanchez, C, Sternberg, M, Stöhr, M, Stuckenberg, F, Tkatchenko, A, Yu, W & Frauenheim, T 2020, ' DFTB+, a software package for efficient approximate density functional theory based atomistic simulations ', Journal of Chemical Physics, vol. 152, no. 12, 152, pp. 124101 . https://doi.org/10.1063/1.5143190
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
info:eu-repo/grantAgreement/EC/H2020/725291

DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various methods approximating density functional theory (DFT), such a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5003999f34dc1eef1800351ddd785f64
https://hal.archives-ouvertes.fr/hal-02537806/file/1.5143190.pdf