A substitutional quantum defect in WS 2 discovered by high-throughput computational screening and fabricated by site-selective STM manipulation.

Autor: Thomas JC; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA. jthomas@lbl.gov.; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA. jthomas@lbl.gov.; Thayer School of Engineering, Dartmouth College, Hanover, NH, 03755, USA. jthomas@lbl.gov., Chen W; Institute of Condensed Matter and Nanoscicence, Université Catholique de Louvain, Louvain-la-Neuve, 1348, Belgium., Xiong Y; Thayer School of Engineering, Dartmouth College, Hanover, NH, 03755, USA., Barker BA; Department of Physics, University of California, Merced, Merced, CA, 95343, USA., Zhou J; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA., Chen W; Thayer School of Engineering, Dartmouth College, Hanover, NH, 03755, USA., Rossi A; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA.; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA.; Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA., Kelly N; Department of Physics, University of California, Merced, Merced, CA, 95343, USA., Yu Z; Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA, 16082, USA.; Center for Two-Dimensional and Layered Materials, The Pennsylvania State University, University Park, PA, 16802, USA., Zhou D; Department of Physics, The Pennsylvania State University, University Park, PA, 16802, USA., Kumari S; Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA, 16082, USA.; Center for Two-Dimensional and Layered Materials, The Pennsylvania State University, University Park, PA, 16802, USA., Barnard ES; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA., Robinson JA; Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA, 16082, USA.; Center for Two-Dimensional and Layered Materials, The Pennsylvania State University, University Park, PA, 16802, USA.; Department of Physics, The Pennsylvania State University, University Park, PA, 16802, USA.; Department of Chemistry, The Pennsylvania State University, University Park, PA, 16802, USA., Terrones M; Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA, 16082, USA.; Center for Two-Dimensional and Layered Materials, The Pennsylvania State University, University Park, PA, 16802, USA.; Department of Physics, The Pennsylvania State University, University Park, PA, 16802, USA.; Department of Chemistry, The Pennsylvania State University, University Park, PA, 16802, USA., Schwartzberg A; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA., Ogletree DF; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA., Rotenberg E; Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA., Noack MM; Applied Mathematics and Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA., Griffin S; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA.; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA., Raja A; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA.; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA., Strubbe DA; Department of Physics, University of California, Merced, Merced, CA, 95343, USA., Rignanese GM; Institute of Condensed Matter and Nanoscicence, Université Catholique de Louvain, Louvain-la-Neuve, 1348, Belgium., Weber-Bargioni A; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA, 94720, USA. afweber-bargioni@lbl.gov.; Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA, USA. afweber-bargioni@lbl.gov., Hautier G; Thayer School of Engineering, Dartmouth College, Hanover, NH, 03755, USA. geoffroy.hautier@dartmouth.edu.

Publikováno v: Nature communications [Nat Commun] 2024 Apr 26; Vol. 15 (1), pp. 3556. Date of Electronic Publication: 2024 Apr 26.

Enabling Oxidation Protection and Carrier-Type Switching for Bismuth Telluride Nanoribbons via in Situ Organic Molecule Coating.

Autor: Park JB; Center for Integrated Nanotechnologies (CINT), Materials Physics and Applications Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Wu W; Department of Mechanical Engineering and Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06269, United States., Wu JY; Department of Mechanical Engineering and Institute of Materials Science, University of Connecticut, Storrs, Connecticut 06269, United States., Karkee R; Center for Integrated Nanotechnologies (CINT), Materials Physics and Applications Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.; Department of Physics, University of California, Merced, California 95343, United States., Kucinski TM; Center for Integrated Nanotechnologies (CINT), Materials Physics and Applications Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Bustillo KC; National Center for Electron Microscopy (NCEM), Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States., Schneider MM; Center for Integrated Nanotechnologies (CINT), Materials Physics and Applications Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.; Materials Science in Radiation and Dynamics Extremes (MST-8), Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States., Strubbe DA; Department of Physics, University of California, Merced, California 95343, United States., Ophus C; National Center for Electron Microscopy (NCEM), Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States., Pettes MT; Center for Integrated Nanotechnologies (CINT), Materials Physics and Applications Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.

Publikováno v: Nano letters [Nano Lett] 2023 Dec 27; Vol. 23 (24), pp. 11395-11401. Date of Electronic Publication: 2023 Dec 11.

Intercalation leads to inverse layer dependence of friction on chemically doped MoS 2 .

Autor: Acikgoz O; Department of Mechanical Engineering, University of California Merced, Merced, CA 95343, United States of America.; Microelectronics Guidance and Electro-Optics Division, Aselsan Inc., Ankara 06750, Turkey., Guerrero E; Department of Physics, University of California Merced, Merced, CA 95343, United States of America., Yanilmaz A; Department of Physics, Izmir Institute of Technology, Izmir 35430, Turkey., Dagdeviren OE; Department of Mechanical Engineering, École de technologie supérieure, University of Quebec, Quebec H3C 1K3, Canada., Çelebi C; Department of Physics, Izmir Institute of Technology, Izmir 35430, Turkey., Strubbe DA; Department of Physics, University of California Merced, Merced, CA 95343, United States of America., Baykara MZ; Department of Mechanical Engineering, University of California Merced, Merced, CA 95343, United States of America.

Publikováno v: Nanotechnology [Nanotechnology] 2022 Oct 12; Vol. 34 (1). Date of Electronic Publication: 2022 Oct 12.

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems.

Autor: Tancogne-Dejean N; Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, D-22761 Hamburg, Germany., Oliveira MJT; Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, D-22761 Hamburg, Germany., Andrade X; Quantum Simulations Group, Lawrence Livermore National Laboratory, Livermore, California 94551, USA., Appel H; Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, D-22761 Hamburg, Germany., Borca CH; Quantum Simulations Group, Lawrence Livermore National Laboratory, Livermore, California 94551, USA., Le Breton G; Département de Physique, École Normale Supérieure de Lyon, 46 Allée d'Italie, Lyon Cedex 07, France., Buchholz F; Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, D-22761 Hamburg, Germany., Castro A; Institute for Biocomputation and Physics of Complex Systems, University of Zaragoza, Calle Mariano Esquillor, 50018 Zaragoza, Spain., Corni S; Dipartimento di Scienze Chimiche, Università degli studi di Padova, via F. Marzolo 1, 35131 Padova, Italy., Correa AA; Quantum Simulations Group, Lawrence Livermore National Laboratory, Livermore, California 94551, USA., De Giovannini U; Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, D-22761 Hamburg, Germany., Delgado A; Xanadu, 777 Bay Street, Toronto, Ontario M5G 2C8, Canada., Eich FG; Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, D-22761 Hamburg, Germany., Flick J; John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, USA., Gil G; Dipartimento di Scienze Chimiche, Università degli studi di Padova, via F. Marzolo 1, 35131 Padova, Italy., Gomez A; Institute for Biocomputation and Physics of Complex Systems, University of Zaragoza, Calle Mariano Esquillor, 50018 Zaragoza, Spain., Helbig N; Nanomat/Qmat/CESAM and ETSF, Université de Liège, B-4000 Sart-Tilman, Belgium., Hübener H; Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, D-22761 Hamburg, Germany., Jestädt R; Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, D-22761 Hamburg, Germany., Jornet-Somoza J; Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, D-22761 Hamburg, Germany., Larsen AH; Nano-Bio Spectroscopy Group and ETSF, Universidad del País Vasco, 20018 San Sebastián, Spain., Lebedeva IV; Nano-Bio Spectroscopy Group and ETSF, Universidad del País Vasco, 20018 San Sebastián, Spain., Lüders M; Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, D-22761 Hamburg, Germany., Marques MAL; Institut für Physik, Martin-Luther-Universität Halle-Wittenberg, 06120 Halle (Saale), Germany., Ohlmann ST; Max Planck Computing and Data Facility, Gießenbachstraße 2, 85741 Garching, Germany., Pipolo S; Université de Lille, CNRS, Centrale Lille, ENSCL, Université d' Artois UMR 8181-UCCS Unité de Catalyse et Chimie du Solide, F-59000 Lille, France., Rampp M; Max Planck Computing and Data Facility, Gießenbachstraße 2, 85741 Garching, Germany., Rozzi CA; CNR - Istituto Nanoscienze, via Campi 213a, 41125 Modena, Italy., Strubbe DA; Department of Physics, School of Natural Sciences, University of California, Merced, California 95343, USA., Sato SA; Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, D-22761 Hamburg, Germany., Schäfer C; Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, D-22761 Hamburg, Germany., Theophilou I; Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, D-22761 Hamburg, Germany., Welden A; Quantum Simulations Group, Lawrence Livermore National Laboratory, Livermore, California 94551, USA., Rubio A; Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, D-22761 Hamburg, Germany.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2020 Mar 31; Vol. 152 (12), pp. 124119.

Time-dependent density-functional theory in massively parallel computer architectures: the OCTOPUS project.

Autor: Andrade X; Department of Chemistry and Chemical Biology, Harvard University, Cambridge, MA 02138, USA. xavier@tddft.org, Alberdi-Rodriguez J, Strubbe DA, Oliveira MJ, Nogueira F, Castro A, Muguerza J, Arruabarrena A, Louie SG, Aspuru-Guzik A, Rubio A, Marques MA

Publikováno v: Journal of physics. Condensed matter : an Institute of Physics journal [J Phys Condens Matter] 2012 Jun 13; Vol. 24 (23), pp. 233202. Date of Electronic Publication: 2012 May 04.