Zobrazeno 1 - 10
of 77
pro vyhledávání: '"Moreno Carrascosa A"'
Autor:
Hutton, Lewis, Moreno Carrascosa, Andrés, Prentice, Andrew W., Simmermacher, Mats, Runeson, Johan E., Paterson, Martin J., Kirrander, Adam
Publikováno v:
Journal of Chemical Physics; 5/28/2024, Vol. 160 Issue 20, p1-13, 13p
Autor:
Haiwang Yong, Nikola Zotev, Jennifer M. Ruddock, Brian Stankus, Mats Simmermacher, Andrés Moreno Carrascosa, Wenpeng Du, Nathan Goff, Yu Chang, Darren Bellshaw, Mengning Liang, Sergio Carbajo, Jason E. Koglin, Joseph S. Robinson, Sébastien Boutet, Michael P. Minitti, Adam Kirrander, Peter M. Weber
Publikováno v:
Nature Communications, Vol 11, Iss 1, Pp 1-6 (2020)
Photoabsorption is a fundamental process that leads to changes in the electron density in matter. Here, the authors show a direct measurement of the distribution of electron density when a cyclohexadine molecule is excited by pulsed UV radiation and
Externí odkaz:
https://doaj.org/article/c4ccce15c1d84196a4fccf5d1e9329b4
Autor:
Lingyu Ma, Haiwang Yong, Joseph D. Geiser, Andrés Moreno Carrascosa, Nathan Goff, Peter M. Weber
Publikováno v:
Structural Dynamics, Vol 7, Iss 3, Pp 034102-034102-12 (2020)
Resolving gas phase molecular motions with simultaneous spatial and temporal resolution is rapidly coming within the reach of x-ray Free Electron Lasers (XFELs) and Mega-electron-Volt (MeV) electron beams. These two methods enable scattering experime
Externí odkaz:
https://doaj.org/article/a953be9e807745d8b2c57769d6214068
Publikováno v:
Journal of Chemical Theory and Computation. 18:6690-6699
We create an approach to efficiently calculate two-electron reduced density matrices (2-RDMs) using selected configuration interaction wavefunctions. This is demonstrated using the specific example of Monte Carlo configuration interaction (MCCI). The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bf61a93a377dbbb707c4b1bb905bca51
https://doi.org/10.1021/acs.jctc.2c00738
https://doi.org/10.1021/acs.jctc.2c00738
Publikováno v:
Physical Chemistry Chemical Physics. 24:24542-24552
X-ray scattering cross sections are calculated using a range of increasingly correlated methods: Hartree–Fock (HF), complete active space self-consistent field (CASSCF), Monte Carlo configuration interaction (MCCI), and full configuration interacti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::99c5fdc442dcc1e219ea31e006bbf601
https://doi.org/10.1039/d2cp02933b
https://doi.org/10.1039/d2cp02933b
Autor:
Peter M. Weber, Brian Stankus, Andrés Moreno Carrascosa, Martina Cacciarini, Max D. J. Waters, Wenpeng Du, Theis I. Sølling
Publikováno v:
The Journal of Physical Chemistry Letters. 12:9220-9225
Excited-state chemistry lacks generalized symmetry rules. With many femtochemistry studies focused on individual cases, it is hard to build up the same level of chemical intuition for excited states as that for ground states. Here, we unravel the deg
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0658365b6da95acdd0e9f5c9a965130b
https://doi.org/10.1021/acs.jpclett.1c02334
https://doi.org/10.1021/acs.jpclett.1c02334
Autor:
Artem Rudenko, J. Pedro F. Nunes, Kurtis Borne, Yanwei Xiong, Wenpeng Du, Peter M. Weber, Nathan Marshall, Shashank Pathak, Surjendu Bhattacharyya, Andrés Moreno Carrascosa, Xuan Xu, Kyle J. Wilkin, S. K. Saha, Kenneth Lopata, Mengqi Yang, Lingyu Ma, Zane Phelps, Haiwang Yong, Daniel Rolles, Keyu Chen, Martin Centurion
Publikováno v:
Faraday Discussions. 228:39-59
We investigate the fragmentation and isomerization of toluene molecules induced by strong-field ionization with a femtosecond near-infrared laser pulse. Momentum-resolved coincidence time-of-flight ion mass spectrometry is used to determine the relat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b08f010e460a36bf40836b04526baf9b
https://doi.org/10.1039/d0fd00125b
https://doi.org/10.1039/d0fd00125b
Autor:
Peter M. Weber, Adam Kirrander, Andrés Moreno Carrascosa, Haiwang Yong, Lingyu Ma, Kenneth Lopata, Mengqi Yang
Publikováno v:
Faraday Discussions. 228:60-81
Measuring the attosecond movement of electrons in molecules is challenging due to the high temporal and spatial resolutions required. X-ray scattering-based methods are promising, but many questions remain concerning the sensitivity of the scattering
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4971e1a36d56b852b46a942856e86298
https://doi.org/10.1039/d0fd00124d
https://doi.org/10.1039/d0fd00124d
Publikováno v:
Zotev, N, Moreno Carrascosa, A, Simmermacher, M & Kirrander, A 2020, ' Excited Electronic States in Total Isotropic Scattering from Molecules ', Journal of Chemical Theory and Computation . https://doi.org/10.1021/acs.jctc.9b00670
Ultrafast X-ray scattering experiments are routinely analyzed in terms of the isotropic scattering component. Here, we present an analytical method for calculating total isotropic scattering for ground and excited electronic states directly from ab i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::36f01047961485516d93dcf328eff223
https://doi.org/10.1021/acs.jctc.9b00670
https://doi.org/10.1021/acs.jctc.9b00670