Zobrazeno 1 - 10
of 83
pro vyhledávání: '"Michael S, Schuurman"'
Autor:
Kristina S. Zinchenko, Fernando Ardana-Lamas, Valentina Utrio Lanfaloni, Nicholas Monahan, Issaka Seidu, Michael S. Schuurman, Simon P. Neville, Hans Jakob Wörner
Publikováno v:
Structural Dynamics, Vol 10, Iss 6, Pp 064303-064303-13 (2023)
The Jahn–Teller effect (JTE) is central to the understanding of the physical and chemical properties of a broad variety of molecules and materials. Whereas the manifestations of the JTE in stationary properties of matter are relatively well studied
Externí odkaz:
https://doaj.org/article/06812ff2290b4d71b0f0f245f35e492e
The concept of adiabatic electronic potential-energy surfaces, defined by the Born-Oppenheimer approximation, is fundamental to our thinking about chemical processes. Recent computational as well as experimental studies have produced ample evidence t
Autor:
Simon P. Neville, Michael S. Schuurman
We introduce a perturbative approximation to the combined density functional theory and multireference configuration interaction (DFT/MRCI) approach. The method, termed DFT/MRCI(2), results from the application of quasi-degenerate perturbation theory
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::59860a64ae691b17a3f2056a1cd41d58
https://nrc-publications.canada.ca/eng/view/object/?id=a4d35006-0906-4593-80a7-c916dfc3ae1d
https://nrc-publications.canada.ca/eng/view/object/?id=a4d35006-0906-4593-80a7-c916dfc3ae1d
Autor:
Michael S. Schuurman, Valérie Blanchet
Publikováno v:
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, 2022, 24 (34), pp.20012-20024. ⟨10.1039/D1CP05885A⟩
Physical Chemistry Chemical Physics, 2022, 24 (34), pp.20012-20024. ⟨10.1039/D1CP05885A⟩
International audience; Time-resolved photo-electron spectroscopy (TRPES) has become one of the most widespread techniques for probing nonadiabatic dynamics in the excited electronic states of molecules. Furthermore, the complementary development of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::79349673350d68995346fe4e1c2593a4
https://hal.science/hal-03811398
https://hal.science/hal-03811398
Autor:
Valentina Utrio Lanfaloni, Kristina S. Zinchenko, Fernando Ardana-Lamas, Nicholas Monahan, Issaka Seidu, Simon P. Neville, Joscelyn van der Veen, Michael S. Schuurman, Hans Jakob Wörner
We demonstrate attosecond transient-absorption spectroscopy (ATAS) at the carbon K-edge as a powerful technique to detect few-femtosecond electronic dynamics driven by conical intersections in gas-phase organic molecules, revealing the fastest electr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::902298d8724c8a9aa374f5f84ec80cb9
https://doi.org/10.1364/up.2022.w2b.5
https://doi.org/10.1364/up.2022.w2b.5
Autor:
Andrey E. Boguslavskiy, Varun Makhija, Ruaridh Forbes, Rune Lausten, Kévin Veyrinas, Albert Stolow, Iain Wilkinson, Edward R. Grant, Michael S. Schuurman
Publikováno v:
Faraday Discussions. 228:191-225
The optical formation of coherent superposition states, a wavepacket, can allow the study of zeroth-order states, the evolution of which exhibit structural and electronic changes as a function of time: this leads to the notion of a molecular movie. I
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c3bf279e1cba12ac497eca2f81dcb8dd
https://doi.org/10.1039/d0fd00128g
https://doi.org/10.1039/d0fd00128g
Autor:
Tomoyuki Endo, Chen Qu, Heide Ibrahim, Samuel Beaulieu, Akiyoshi Hishikawa, Michael S. Schuurman, Mizuho Fushitani, Jude Deschamps, Bruno E. Schmidt, François Légaré, Hikaru Fujise, Philippe Lassonde, Paul L. Houston, Joel M. Bowman, Simon P. Neville, Vincent Wanie
Publikováno v:
Science. 370:1072-1077
Roaming dynamics in real time Roaming is distinct from conventional reaction channels because of the unusual geometries that chemical systems use to bypass the minimum energy pathway. It is a relatively new phenomenon that is usually determined in ex
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f45121dbb4faa8d3340b781b161906ac
https://doi.org/10.1126/science.abc2960
https://doi.org/10.1126/science.abc2960
Autor:
Ryan J. MacDonell, Chantal Paquet, Thomas Lacelle, Patrick R. L. Malenfant, Michael S. Schuurman, Homin Shin, Xiangyang Liu
Publikováno v:
ACS Applied Materials & Interfaces. 12:33039-33049
Increasing attention has been given to amine–copper formate complexes for their use as low-cost printable conductive inks. The structure of amine ligands coordinated to copper centers has been reported to dictate the properties of copper molecular
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::707ad19b9460a9b934154702efb64ee8
https://doi.org/10.1021/acsami.0c08645
https://doi.org/10.1021/acsami.0c08645
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(3)
Time-resolved X-ray absorption spectroscopy is emerging as a uniquely powerful tool to probe coupled electronic-nuclear dynamics in photo-excited molecules. Theoretical studies to date have established that time-resolved X-ray absorption spectroscopy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::1c7254b1d89689f508c2d40cbcdb2c8f
https://pubmed.ncbi.nlm.nih.gov/34935809
https://pubmed.ncbi.nlm.nih.gov/34935809
Autor:
Simon P. Neville, Michael S. Schuurman
Publikováno v:
Journal of chemical theory and computation. 17(12)
The combined density functional theory and multireference configuration interaction (DFT/MRCI) method is a powerful tool for the calculation of excited electronic states of large molecules. There exists, however, a large amount of superfluous configu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d947a8e78d5313d2cc5d450dd9d544ea
https://pubmed.ncbi.nlm.nih.gov/34861111
https://pubmed.ncbi.nlm.nih.gov/34861111