Zobrazeno 1 - 10
of 26
pro vyhledávání: '"R J Maurer"'
Publikováno v:
Nature Communications, Vol 10, Iss 1, Pp 1-10 (2019)
Machine learning models can accurately predict atomistic chemical properties but do not provide access to the molecular electronic structure. Here the authors use a deep learning approach to predict the quantum mechanical wavefunction at high efficie
Externí odkaz:
https://doaj.org/article/23a7395375c64d40967fed2e3eac6dc0
Autor:
B. Sohail, P. J. Blowey, L. A. Rochford, P. T. P. Ryan, D. A. Duncan, T.-L. Lee, P. Starrs, G. Costantini, D. P. Woodruff, R. J. Maurer
Publikováno v:
The Journal of Physical Chemistry C. 127:2716-2727
P.T.P.R. and P.J.B. acknowledge financial support from Diamond Light Source and EPSRC. G.C. acknowledges financial support from the EU through the ERC Grant “VISUAL-MS” (Project ID: 308115). B.S. and R.J.M. acknowledge doctoral studentship fundin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f5a8cd5c10442e6d894e47d5f496473e
https://doi.org/10.1021/acs.jpcc.2c08688
https://doi.org/10.1021/acs.jpcc.2c08688
Publikováno v:
The Journal of Chemical Physics
In Paper I [Litman et al., J. Chem. Phys. (in press) (2022)], we presented the ring-polymer instanton with explicit friction (RPI-EF) method and showed how it can be connected to the ab initio electronic friction formalism. This framework allows for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::197ec026674fb377215bd886e2a40657
https://pubmed.ncbi.nlm.nih.gov/35597654
https://pubmed.ncbi.nlm.nih.gov/35597654
Autor:
H J Kulik, T Hammerschmidt, J Schmidt, S Botti, M A L Marques, M Boley, M Scheffler, M Todorović, P Rinke, C Oses, A Smolyanyuk, S Curtarolo, A Tkatchenko, A P Bartók, S Manzhos, M Ihara, T Carrington, J Behler, O Isayev, M Veit, A Grisafi, J Nigam, M Ceriotti, K T Schütt, J Westermayr, M Gastegger, R J Maurer, B Kalita, K Burke, R Nagai, R Akashi, O Sugino, J Hermann, F Noé, S Pilati, C Draxl, M Kuban, S Rigamonti, M Scheidgen, M Esters, D Hicks, C Toher, P V Balachandran, I Tamblyn, S Whitelam, C Bellinger, L M Ghiringhelli
Publikováno v:
Electronic Structure
openaire: EC/H2020/676580/EU//NoMaD | openaire: EC/H2020/951786/EU//NOMAD CoE Funding Information: This work received funding from the European Union’s Horizon 2020 Research and Innovation Programme (Grant Agreement No. 676580), and from the Deutsc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::43ac2c17a79fe4d262f8fa0ab99c0bc7
https://doi.org/10.1088/2516-1075/ac572f
https://doi.org/10.1088/2516-1075/ac572f
Autor:
B. Hourahine, B. Aradi, V. Blum, F. Bonafé, A. Buccheri, C. Camacho, C. Cevallos, M. Y. Deshaye, T. Dumitrică, A. Dominguez, S. Ehlert, M. Elstner, T. van der Heide, J. Hermann, S. Irle, J. Jakowski, J. J. Kranz, C. Köhler, T. Kowalczyk, T. Kubař, I. S. Lee, V. Lutsker, R. J. Maurer, S. K. Min, I. Mitchell, C. Negre, T. A. Niehaus, A. M. N. Niklasson, A. J. Page, A. Pecchia, G. Penazzi, M. P. Persson, J. Řezáč, C. G. Sánchez, M. Sternberg, M. Stöhr, F. Stuckenberg, A. Tkatchenko, V. W.-z. Yu, T. Frauenheim
Publikováno v:
The Journal of Chemical Physics. 157:039901
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d7626adf89797ac1b31f1e8ca7c55125
https://doi.org/10.1063/5.0103026
https://doi.org/10.1063/5.0103026
Publikováno v:
The Journal of Chemical Physics
Reactions involving adsorbates on metallic surfaces and impurities in bulk metals are ubiquitous in a wide range of technological applications. The theoretical modeling of such reactions presents a formidable challenge for theory because nuclear quan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9fcf27a44a9dbc01d69931fc1b46aca5
https://doi.org/10.1063/5.0088399
https://doi.org/10.1063/5.0088399
Autor:
R. J. Maurer, J.M. Sanders, G. Sampoll, J. L. Shinpaugh, Patrick Richard, O. Heber, B. B. Bandong, I. Ben-Itzhak, R.L. Watson
Publikováno v:
Physical Review A. 52:4578-4585
Charge-exchange processes in fast collisions of F{sup {ital q}+} ({ital q}=2--9) on Ne and Ar gas targets have been studied using the projectile--recoil-ion coincidence method. The target ionization without a projectile charge change increases with i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e02c68b5bd9420399bf4e6f97a6fb237
https://doi.org/10.1103/physreva.52.4578
https://doi.org/10.1103/physreva.52.4578
Publikováno v:
Lecture Notes in Physics ISBN: 9783540187325
Time-of-flight (TOF) spectroscopy has been applied to the identification and study of ionic species produced in fast ion-molecule collisions. By optimizing the resolution of the TOF spectrometer employed, kinetic energies have been determined for the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dd57c5025d030d2a6ae7ae0d486b727c
https://doi.org/10.1007/3-540-18732-4_133
https://doi.org/10.1007/3-540-18732-4_133
Autor:
R. J. Maurer
An in situ radiological survey of Mortandad, Ten Site, and DP Canyons at the Los Alamos National Laboratory was conducted during August 19-30, 1996. The purpose of this survey was to measure the quantities of radionuclides that remain in the canyons
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::536e6bd204b1a251902ba3ba2ccbc651
https://doi.org/10.2172/785789
https://doi.org/10.2172/785789
Publikováno v:
Skeletal radiology. 20(8)
A case of extraskeletal osteosarcoma occurring in its most common location, the thigh, is reported. Particular emphasis is given to demonstrating the spectrum of radiological findings, including CT, MRI, and scintigraphy and to illustrate that this e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::729f9543dfcc92a7e34aaa3677bc94b3
https://pubmed.ncbi.nlm.nih.gov/1776034
https://pubmed.ncbi.nlm.nih.gov/1776034