Publications 2019
Identification of important normal modes in nonadiabatic dynamics simulations by coherence, correlation, and frequency analyses. / Mai, Sebastian (Corresponding author); González, Leticia (Corresponding author).
In: Journal of Chemical Physics, Vol. 151, No. 24, 244115, 28.12.2019.Publication: Contribution to journal › Article › peer-review
Electron-Beam Manipulation of Silicon Impurities in Single-Walled Carbon Nanotubes. / Mustonen, Kimmo (Corresponding author); Markevich, Alexander; Tripathi, Mukesh; Inani, Heena; Ding, Er Xiong; Hussain, Aqeel; Mangler, Clemens; Kauppinen, Esko I.; Kotakoski, Jani; Susi, Toma (Corresponding author).
In: Advanced Functional Materials, Vol. 29, No. 52, 1901327, 27.12.2019.Publication: Contribution to journal › Article › peer-review
The structure of clusters formed by Stockmayer supracolloidal magnetic polymers. / Novak, Ekaterina V.; Pyanzina, Elena S.; Sánchez, Pedro A.; Kantorovich, Sofia S. (Corresponding author).
In: European Physical Journal E, Vol. 42, No. 12, 158, 23.12.2019.Publication: Contribution to journal › Article › peer-review
Characterizing the maximum number of layers in chemically exfoliated graphene. / Szirmai, Péter (Corresponding author); Márkus, Bence G.; Chacón-Torres, Julio C.; Eckerlein, Philipp; Edelthalhammer, Konstantin; Englert, Jan M.; Mundloch, Udo; Hirsch, Andreas; Hauke, Frank; Náfrádi, Bálint; Forró, László; Kramberger, Christian; Pichler, Thomas; Simon, Ferenc.
In: Scientific Reports, Vol. 9, No. 1, 19480, 20.12.2019.Publication: Contribution to journal › Article › peer-review
UV–Vis and Photoluminescence Spectroscopy to Understand the Coordination of Cu Cations in the Zeolite SSZ-13. / Göltl, Florian (Corresponding author); Conrad, Sabrina; Wolf, Patrick; Müller, Philipp; Love, Alyssa M.; Burt, Samuel P.; Wheeler, Jamie N.; Hamers, Robert J.; Hummer, Kerstin; Kresse, Georg; Mavrikakis, Manos; Hermans, Ive (Corresponding author).
In: Chemistry of Materials, Vol. 31, No. 23, 10.12.2019, p. 9582-9592.Publication: Contribution to journal › Article › peer-review
Copernicium : A Relativistic Noble Liquid. / Mewes, Jan Michael (Corresponding author); Smits, Odile R.; Kresse, Georg; Schwerdtfeger, Peter.
In: Angewandte Chemie - International Edition, Vol. 58, No. 50, 09.12.2019, p. 17964-17968.Publication: Contribution to journal › Article › peer-review
Improved accuracy fullerene polarizability measurements in a long-baseline matter-wave interferometer. / Fein, Yaakov Y.; Geyer, Philipp; Kialka, Filip; Gerlich, Stefan; Arndt, Markus (Corresponding author).
In: Physical Review Research, Vol. 1, No. 3, 033158, 09.12.2019.Publication: Contribution to journal › Article › peer-review
Improved Alkali Intercalation of Carbonaceous Materials in Ammonia Solution. / Markus, Bence Gabor; Szirmai, Peter; Kollarics, Sandor; Nafradi, Balint; Forro, Laszlo; Chacon-Torres, Julio C.; Pichler, Thomas; Simon, Ferenc (Corresponding author).
In: Physica Status Solidi. B: Basic Research, Vol. 256, No. 12, 1900324, 12.2019.Publication: Contribution to journal › Article › peer-review
Improved Laser-Based Photoluminescence on Single-Walled Carbon Nanotubes. / Kollarics, Sondor (Corresponding author); Palotas, Julianna; Bojtor, Andras; Markus, Bence Gabor; Rohringer, Philip; Pichler, Thomas; Simon, Ferenc (Corresponding author).
In: Physica Status Solidi. B: Basic Research, Vol. 256, No. 12, 1900235, 12.2019.Publication: Contribution to journal › Article › peer-review
Quantum superposition of molecules beyond 25 kDa. / Fein, Yaakov Y.; Geyer, Philipp; Zwick, Patrick; Kiałka, Filip; Pedalino, Sebastian; Mayor, Marcel; Gerlich, Stefan; Arndt, Markus (Corresponding author).
In: Nature Physics, Vol. 15, No. 12, 12.2019, p. 1242–1245.Publication: Contribution to journal › Article › peer-review
RPA natural orbitals and their application to post-Hartree-Fock electronic structure methods. / Ramberger, Benjamin; Sukurma, Zoran; Schäfer, Tobias; Kresse, Georg (Corresponding author).
In: Journal of Chemical Physics, Vol. 151, No. 21, 214106, 12.2019, p. 214106.Publication: Contribution to journal › Article › peer-review
Magnetic responsive brushes under flow in strongly confined slits: external field control of brush structure and flowing particle mixture separation. / Cerda, Joan J. (Corresponding author); Bona-Casas, Carles; Cerrato, Antonio; Novak, Ekaterina; Pyanzina, Elena S.; Sanchez, Pedro A.; Kantorovich, Sofia; Sintes, Tomas.
In: Soft Matter, Vol. 15, No. 44, 28.11.2019, p. 8982-8991.Publication: Contribution to journal › Article › peer-review
Unconventional two-step spin relaxation dynamics of [Re(CO)(3)(im)(phen)](+) in aqueous solution. / Mai, Sebastian; Gonzalez, Leticia (Corresponding author).
In: Chemical Science, Vol. 10, No. 44, 28.11.2019, p. 10405-10411.Publication: Contribution to journal › Article › peer-review
Unified Approach to the Chemoselective α-Functionalization of Amides with Heteroatom Nucleophiles. / Goncalves, Carlos R.; Lemmerer, Miran; Teskey, Christopher J.; Adler, Pauline; Kaiser, Daniel; Maryasin, Boris; Gonzalez, Leticia; Maulide, Nuno (Corresponding author).
In: Journal of the American Chemical Society, Vol. 141, No. 46, 20.11.2019, p. 18437-18443.Publication: Contribution to journal › Article › peer-review
Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications. / Belviso, Florian; Claerbout, Victor E.P.; Comas-Vives, Aleix; Dalal, Naresh S.; Fan, Feng Ren; Filippetti, Alessio; Fiorentini, Vincenzo; Foppa, Lucas; Franchini, Cesare; Geisler, Benjamin; Ghiringhelli, Luca M.; Groß, Axel; Hu, Shunbo; Íñiguez, Jorge; Kauwe, Steven Kaai; Musfeldt, Janice L.; Nicolini, Paolo; Pentcheva, Rossitza; Polcar, Tomas; Ren, Wei; Ricci, Fabio; Ricci, Francesco; Sen, Huseyin Sener; Skelton, Jonathan Michael; Sparks, Taylor D.; Stroppa, Alessandro; Urru, Andrea; Vandichel, Matthias; Vavassori, Paolo; Wu, Hua; Yang, Ke; Zhao, Hong Jian; Puggioni, Danilo (Corresponding author); Cortese, Remedios (Corresponding author); Cammarata, Antonio (Corresponding author).
In: Inorganic Chemistry, Vol. 58, No. 22, 18.11.2019, p. 14939-14980.Publication: Contribution to journal › Article › peer-review
The de Broglie Wave-Nature of Molecules, Clusters & Nanoparticles. / Gerlich, Stefan; Kuhn, Stefan; Shayeghi, Armin; Arndt, Markus.
21st Century Nanoscience - A Handbook : Nanophysics Sourcebook. ed. / Klaus D. Sattler. Vol. 1 1. ed. CRC Press Taylor & Francis Group, 2019.Publication: Contribution to book › Chapter › peer-review
Design of Patchy Rhombi: From Close-Packed Tilings to Open Lattices. / Karner, Carina (Corresponding author); Dellago, Christoph; Bianchi, Emanuela (Corresponding author).
In: Nano Letters, Vol. 19, No. 11, 11.2019, p. 7806-7815.Publication: Contribution to journal › Article › peer-review
OpenMolcas: From Source Code to Insight. / Galvan, Ignacio Fdez; Vacher, Morgane; Alavi, Ali; Angeli, Celestino; Aquilante, Francesco; Autschbach, Jochen; Bao, Jie J.; Bokarev, Sergey I.; Bogdanov, Nikolay A.; Carlson, Rebecca K.; Chibotaru, Liviu F.; Creutzberg, Joel; Dattani, Nike; Delcey, Mickael G.; Dong, Sijia S.; Dreuw, Andreas; Freitag, Leon; Manuel Frutos, Luis; Gagliardi, Laura; Gendron, Frederic; Giussani, Angelo; Gonzalez, Leticia; Grell, Gilbert; Guo, Meiyuan; Hoyer, Chad E.; Johansson, Marcus; Keller, Sebastian; Knecht, Stefan; Kovacevic, Goran; Kallman, Erik; Li Manni, Giovanni; Lundberg, Marcus; Ma, Yingjin; Mai, Sebastian; Malhado, Joao Pedro; Malmqvist, Per Ake; Marquetand, Philipp; Mewes, Stefanie A.; Norell, Jesper; Olivucci, Massimo; Oppel, Markus; Quan Manh Phung; Pierloot, Kristine; Plasser, Felix; Reiher, Markus; Sand, Andrew M.; Schapiro, Igor; Sharma, Prachi; Stein, Christopher J.; Zobel, J. Patrick; Lindh, Roland (Corresponding author).
In: Journal of Chemical Theory and Computation, Vol. 15, No. 11, 11.2019, p. 5925-5964.Publication: Contribution to journal › Article › peer-review
Neutralization of insulin by photocleavage under high vacuum. / Schatti, Jonas; Kriegleder, Moritz; Debiossac, Maxime; Kerschbaum, Michael; Geyer, Philipp; Mayor, Marcel; Arndt, Markus (Corresponding author); Koehler, Valentin (Corresponding author).
In: Chemical Communications, Vol. 55, No. 83, 25.10.2019, p. 12507-12510.Publication: Contribution to journal › Article › peer-review
Spatial Demixing of Ring and Chain Polymers in Pressure-Driven Flow. / Weiss, Lisa B. (Corresponding author); Likos, Christos N. (Corresponding author); Nikoubashman, Arash (Corresponding author).
In: Macromolecules, Vol. 52, No. 20, 22.10.2019, p. 7858-7869.Publication: Contribution to journal › Article › peer-review