Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Kai Töpfer"'
Autor:
Taija L. Fischer, Margarethe Bödecker, Sophie M. Schweer, Jennifer Dupont, Valéria Lepère, Anne Zehnacker-Rentien, Martin A. Suhm, Benjamin Schröder, Tobias Henkes, Diego M. Andrada, Roman M. Balabin, Haobam K. Singh, Himangshu P. Bhattacharyya, Manabendra Sarma, Silvan Käser, Kai Töpfer, Luis I. Vazquez-Salazar, Eric D. Boittier, Markus Meuwly, Giacomo Mandelli, Cecilia Lanzi, Riccardo Conte, Michele Ceotto, Fabian Dietrich, Vicente Cisternas, Ramachandran Gnanasekaran, Michael Hippler, Mahmoud Jarraya, Majdi Hochlaf, Narasimhan Viswanathan, Thomas Nevolianis, Gabriel Rath, Wassja A. Kopp, Kai Leonhard, Ricardo A. Mata
Vibrational spectroscopy in supersonic jet expansions is a powerful tool to assess molecular aggregates in close to ideal conditions for the benchmarking of quantum chemical approaches. The low temperatures achieved as well as the absence of environm
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0c725ada1fd627bac47f41fe6c01ca63
https://doi.org/10.26434/chemrxiv-2023-wd261-v2
https://doi.org/10.26434/chemrxiv-2023-wd261-v2
Publikováno v:
The Journal of Physical Chemistry C. 125:19032-19039
The motion of valence electrons dictates the course of several physical transformations and chemical reactions of great importance in biology and for technological applications. Direct observation ...
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(22)
The double proton transfer (DPT) reaction in hydrated formic acid dimer (FAD) is investigated at molecular-level detail. For this, a global and reactive machine learned (ML) potential energy surface (PES) is developed to run extensive (more than 100
Autor:
Kai Töpfer, Andrea Pasti, Anuradha Das, Seyedeh Maryam Salehi, Luis Itza Vazquez-Salazar, David Rohrbach, Thomas Feurer, Peter Hamm, Markus Meuwly
The spectroscopy and structural dynamics of a deep eutectic mixture (KSCN/acetamide) with varying water content is investigated from 2D IR (with the C-N stretch vibration of the SCN$^-$ anions as the reporter) and THz spectroscopy. Molecular dynamics
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1d8796fb11946bf03d7da6c709a6a028
Publikováno v:
Surface Science
Surface Science, Elsevier, 2021, 706, pp.121767. ⟨10.1016/j.susc.2020.121767⟩
Surface Science, Elsevier, 2021, 706, pp.121767. ⟨10.1016/j.susc.2020.121767⟩
This work reports on quasi-classical dynamics simulations of the non-reactive scattering of CO from a prototypical cubic ionic surface. We shed light on the role of the incidence energy, the initial ro-vibrational state of impinging CO, and the effec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::755ab7e1e85a90ac094ff92fc6fee722
https://hal.archives-ouvertes.fr/hal-03331151
https://hal.archives-ouvertes.fr/hal-03331151
Publikováno v:
Molecular Physics
Molecular Physics, Taylor & Francis, 2021, 119 (9), pp.e1892224. ⟨10.1080/00268976.2021.1892224⟩
Molecular Physics, Taylor & Francis, 2021, 119 (9), pp.e1892224. ⟨10.1080/00268976.2021.1892224⟩
In this contribution, we investigate the nature of the electronic interaction between gas phase CO and NO with coinage metal atoms {Cu, Ag, Au} in different charge states. The electronic structure ...
Autor:
Jean Christophe Tremblay, Kai Töpfer
Publikováno v:
Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2018, 122 (8), pp.2307-2317. ⟨10.1021/acs.jpca.8b00647⟩
Journal of Physical Chemistry A, American Chemical Society, 2018, 122 (8), pp.2307-2317. ⟨10.1021/acs.jpca.8b00647⟩
In this contribution, we investigate the interaction between CO and O2 with metal atoms of group 11 deposited on a defect-free magnesium oxide surface using density functional theory with periodic point charge embedding. We present the first transver
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fd2f04c66c11d1d1b33f033af590cd0b
https://hal.univ-lorraine.fr/hal-02267346
https://hal.univ-lorraine.fr/hal-02267346
Autor:
Kai, Töpfer, Jean Christophe, Tremblay
Publikováno v:
The journal of physical chemistry. A. 122(8)
In this contribution, we investigate the interaction between CO and O
Publikováno v:
Surface Science. :124-131
We have performed first-principles calculations for all the differently terminated three low-index surfaces of CoSb3 skutterudite. Surface energies, lattice structures and electronic structures have been investigated applying different functionals wi
Autor:
Kai Töpfer
Publikováno v:
Gnomon. 85:741-745
Cristina-Georgeta Alexandrescu: Blasmusiker und Standartenträger im römischen Heer. Untersuchungen zur Benennung, Funktion und Ikonographie. Cluj-Napoca: Mega Verlag, 2010. 427 S. 103 Taf. 7 Beil. 4°. (Imagines. 1.).