Zobrazeno 1 - 10
of 2 964
pro vyhledávání: '"Aradi B"'
Autor:
Mirón, Gonzalo Díaz, Lien-Medrano, Carlos R., Banerjee, Debarshi, Monti, Marta, Aradi, B., Sentef, Michael A., Niehaus, Thomas A., Hassanali, Ali
Non-adiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of molecular systems after light absorption. These phenomena require approximations that go beyond the Born-Oppenheimer
Externí odkaz:
http://arxiv.org/abs/2409.13429
Publikováno v:
Phys. Status Solidi B 258 (2021) 2100031
Nitrogen interstitials (N$_\mathrm{i}$) have the lowest formation energy among intrinsic defects of hexagonal boron nitride (hBN) under n-type and N-rich conditions. Using an optimized hybrid functional, which reproduces the gap and satisfies the gen
Externí odkaz:
http://arxiv.org/abs/2101.09802
Publikováno v:
In Computer Physics Communications March 2023 284
Autor:
Díaz Mirón G; Condensed Matter and Statistical Physics, The Abdus Salam International Centre for Theoretical Physics, 34151 Trieste, Italy., Lien-Medrano CR; Institute for Theoretical Physics and Bremen Center for Computational Materials Science, University of Bremen, 28359 Bremen, Germany., Banerjee D; Condensed Matter and Statistical Physics, The Abdus Salam International Centre for Theoretical Physics, 34151 Trieste, Italy.; Scuola Internazionale Superiore di Studi Avanzati (SISSA), 34136 Trieste, Italy., Monti M; Condensed Matter and Statistical Physics, The Abdus Salam International Centre for Theoretical Physics, 34151 Trieste, Italy., Aradi B; Institute for Theoretical Physics and Bremen Center for Computational Materials Science, University of Bremen, 28359 Bremen, Germany., Sentef MA; Institute for Theoretical Physics and Bremen Center for Computational Materials Science, University of Bremen, 28359 Bremen, Germany.; Center for Free-Electron Laser Science (CFEL), Max Planck Institute for the Structure and Dynamics of Matter, 22761 Hamburg, Germany., Niehaus TA; CNRS, Institut Lumière Matière, Univ Lyon, Université Claude Bernard Lyon 1, F-69622 Villeurbanne, France., Hassanali A; Condensed Matter and Statistical Physics, The Abdus Salam International Centre for Theoretical Physics, 34151 Trieste, Italy.
Publikováno v:
Journal of chemical theory and computation [J Chem Theory Comput] 2024 Nov 20. Date of Electronic Publication: 2024 Nov 20.
Conjugated molecules are materials which are widely studied and developed for molecular electronic technologies focusing on single molecule devices. In this paper we observed the molecular conductance of single molecule based on n phenyl ring systems
Externí odkaz:
http://arxiv.org/abs/1510.00529
Autor:
McSloy, A., Fan, G., Sun, W., Hölzer, C., Friede, M., Ehlert, S., Schütte, N.-E., Grimme, S., Frauenheim, T., Aradi, B.
Publikováno v:
Journal of Chemical Physics; 1/21/2023, Vol. 158 Issue 3, p1-9, 9p
The time-dependent density functional based tight-binding (TD-DFTB) approach is generalized to account for fractional occupations. In addition, an on-site correction leads to marked qualitative and quantitative improvements over the original method.
Externí odkaz:
http://arxiv.org/abs/1302.3362
Autor:
Tao Y; Laboratory for Biomolecular Simulation Research, Institute for Quantitative Biomedicine and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA., Giese TJ; Laboratory for Biomolecular Simulation Research, Institute for Quantitative Biomedicine and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA., Ekesan Ş; Laboratory for Biomolecular Simulation Research, Institute for Quantitative Biomedicine and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA., Zeng J; Laboratory for Biomolecular Simulation Research, Institute for Quantitative Biomedicine and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA., Aradi B; Bremen Center for Computational Materials Science, University of Bremen, D-28334 Bremen, Germany., Hourahine B; SUPA, Department of Physics, University of Strathclyde, Glasgow G4 0NG, United Kingdom., Aktulga HM; Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA., Götz AW; San Diego Supercomputer Center, University of California San Diego, La Jolla, California 92093, USA., Merz KM Jr; Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA., York DM; Laboratory for Biomolecular Simulation Research, Institute for Quantitative Biomedicine and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2024 Jun 14; Vol. 160 (22).
Autor:
Hourahine, B., Aradi, B., Blum, V., Bonafé, F., Buccheri, A., Camacho, C., Cevallos, C., Deshaye, M. Y., Dumitrică, T., 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.
Publikováno v:
Journal of Chemical Physics; 3/31/2020, Vol. 152 Issue 12, p1-19, 19p, 8 Graphs
Akademický článek
Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.
K zobrazení výsledku je třeba se přihlásit.