Zobrazeno 1 - 10
of 695
pro vyhledávání: '"Frank Neese"'
Publikováno v:
JACS Au, Vol 1, Iss 11, Pp 2058-2069 (2021)
Externí odkaz:
https://doaj.org/article/ec6b3977285b44939e13551f6b47edb1
Publikováno v:
Journal of the American Chemical Society. 145:10604-10621
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::83bbc99a874830ea697b75063c848901
https://doi.org/10.1021/jacs.3c00489
https://doi.org/10.1021/jacs.3c00489
Autor:
Ruth Weller, Mihail Atanasov, Serhiy Demeshko, Ting-Yi Chen, Ivan Mohelsky, Eckhard Bill, Milan Orlita, Franc Meyer, Frank Neese, C. Gunnar Werncke
Publikováno v:
Inorganic Chemistry. 62:3153-3161
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::efed4a1050afcf9159b79b333c8ee15c
https://doi.org/10.1021/acs.inorgchem.2c04050
https://doi.org/10.1021/acs.inorgchem.2c04050
Autor:
Duncan H. Moseley, Shelby E. Stavretis, Komalavalli Thirunavukkuarasu, Mykhaylo Ozerov, Yongqiang Cheng, Luke L. Daemen, Jonathan Ludwig, Zhengguang Lu, Dmitry Smirnov, Craig M. Brown, Anup Pandey, A. J. Ramirez-Cuesta, Adam C. Lamb, Mihail Atanasov, Eckhard Bill, Frank Neese, Zi-Ling Xue
Publikováno v:
Nature Communications, Vol 9, Iss 1, Pp 1-11 (2018)
Transition metal complexes that display slow magnetic relaxation show promise for information storage, but our mechanistic understanding of the magnetic relaxation of such compounds remains limited. Here, the authors spectroscopically and computation
Externí odkaz:
https://doaj.org/article/b5c3f28fd3c04a3bb3adaed656f042eb
Publikováno v:
Beilstein Journal of Organic Chemistry, Vol 14, Iss 1, Pp 919-929 (2018)
The local energy decomposition (LED) analysis allows for a decomposition of the accurate domain-based local pair natural orbital CCSD(T) [DLPNO-CCSD(T)] energy into physically meaningful contributions including geometric and electronic preparation, e
Externí odkaz:
https://doaj.org/article/1bdb0583a7714a78bf98ffec0bc21d61
Autor:
Duncan H. Moseley, Zhiming Liu, Alexandria N. Bone, Shelby E. Stavretis, Saurabh Kumar Singh, Mihail Atanasov, Zhengguang Lu, Mykhaylo Ozerov, Komalavalli Thirunavukkuarasu, Yongqiang Cheng, Luke L. Daemen, Daphné Lubert-Perquel, Dmitry Smirnov, Frank Neese, A. J. Ramirez-Cuesta, Stephen Hill, Kim R. Dunbar, Zi-Ling Xue
Publikováno v:
Inorganic Chemistry. 61:17123-17136
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7b8ce2e48ff1503f9fc9305ad7fc1336
https://doi.org/10.1021/acs.inorgchem.2c02604
https://doi.org/10.1021/acs.inorgchem.2c02604
Publikováno v:
Journal of Chemical Theory and Computation. 18:6510-6521
The cluster-in-molecule (CIM) method was extended to systems with periodic boundary conditions (PBCs) in a previous work (PBC-CIM) [
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d90d99fab3b2c3726e092825e1bd5516
https://doi.org/10.1021/acs.jctc.2c00412
https://doi.org/10.1021/acs.jctc.2c00412
Autor:
Róbert Izsák, Christoph Riplinger, Nick S. Blunt, Bernardo de Souza, Nicole Holzmann, Ophelia Crawford, Joan Camps, Frank Neese, Patrick Schopf
Publikováno v:
Journal of Computational Chemistry. 44:406-421
Quantum computers are special purpose machines that are expected to be particularly useful in simulating strongly correlated chemical systems. The quantum computer excels at treating a moderate number of orbitals within an active space in a fully qua
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b0e352e7c2d3ad52664f7978ab95e3c6
https://doi.org/10.1002/jcc.26958
https://doi.org/10.1002/jcc.26958
Autor:
Yue Pang, Nils Nöthling, Markus Leutzsch, Liqun Kang, Eckhard Bill, Maurice van Gastel, Edward Reijerse, Richard Goddard, Lucas Wagner, Daniel SantaLucia, Serena DeBeer, Frank Neese, Josep Cornella
Publikováno v:
Science.
Large Spin-Orbit Coupling (SOC) is an intrinsic property of the heavy-elements that directly affects the electronic structures of the compounds. Herein we report the synthesis and characterization of a mono-coordinate bismuthinidene featuring a rigid
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0bdb2440506eccb3267ea51a653d25d1
https://doi.org/10.1126/science.adg2833
https://doi.org/10.1126/science.adg2833
Autor:
Lukas Kaltschnee, Andrey N. Pravdivtsev, Manuel Gehl, Gangfeng Huang, Georgi L. Stoychev, Christoph Riplinger, Maximilian Keitel, Frank Neese, Jan-Bernd Hövener, Alexander A. Auer, Christian Griesinger, Seigo Shima, Stefan Glöggler
Molecular hydrogen (H2) is considered an eco-friendly future energy-carrier and an alternative to fossil fuel1and thus, major efforts are directed towards identifying efficient and economical hydrogen catalysts.2,3Efficient hydrogen catalysis is used
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a5c6666f596fe3518a28463502301327
https://doi.org/10.1101/2023.05.10.540199
https://doi.org/10.1101/2023.05.10.540199
