Zobrazeno 1 - 10
of 22
pro vyhledávání: '"Jakob Seibert"'
Publikováno v:
eXPRESS Polymer Letters, Vol 16, Iss 12, Pp 1304-1321 (2022)
The addition of nano-sized filler particles enhances the mechanical performance of polymers. The resulting properties of the polymer nanocomposite depend on a complex interplay of influence factors such as material pairing, filler size, and content,
Externí odkaz:
https://doaj.org/article/8cc3544af06241c6977b81336fc55c14
Publikováno v:
The Journal of Organic Chemistry. 86:15522-15531
The calculation of optical rotation (OR, [α]D) for nonrigid molecules was limited to small systems due to the challenging problem of generating reliable conformer ensembles, calculating accurate Boltzmann populations and the extreme sensitivity of t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::218de8a4e4071786c8e5ef1cba5d9f98
https://doi.org/10.1021/acs.joc.1c02008
https://doi.org/10.1021/acs.joc.1c02008
Publikováno v:
Seibert, J, Champagne, B, Grimme, S & De Wergifosse, M 2020, ' Dynamic Structural Effects on the Second-Harmonic Generation of Tryptophane-Rich Peptides and Gramicidin A ', Journal of physical chemistry B, vol. 124, no. 13, pp. 2568-2578 . https://doi.org/10.1021/acs.jpcb.0c00643
Peptide chains can model endogenous biotags for applications in second-harmonic imaging microscopy. Such structures are flexible which may strongly affect their structure-property relationship. Here, we explore quantum-mechanically the conformational
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f01bdcb3634fbe582d508ca45107b665
https://researchportal.unamur.be/en/publications/a160faac-4dda-42f7-bc3b-4314846fbc9d
https://researchportal.unamur.be/en/publications/a160faac-4dda-42f7-bc3b-4314846fbc9d
Publikováno v:
The journal of physical chemistry. A. 123(45):9828-9839
Polycyclic hydrocarbons are often used to understand the electronic structure of nanographene systems. Among them, indeno[1,2b]fluorene and indeno[1,2c]fluorene isomers present a central p-quinodimethane unit leading to unique optical properties. In
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bdd81313862aafa7057b4b7949fb56bb
https://doi.org/10.1021/acs.jpca.9b08474
https://doi.org/10.1021/acs.jpca.9b08474
Autor:
Philip P. Power, Bobby D. Ellis, Markus Bursch, Leonard R. Maurer, Stefan Grimme, Jakob Seibert, Joshua D. Queen, James C. Fettinger
Publikováno v:
Journal of the American Chemical Society. 141:14370-14383
A series of formally triply bonded diplumbyne analogues of alkynes of the general formula ArPbPbAr (Ar = terphenyl ligand with different steric properties) was synthesized by two routes. All diplumbyne products were synthesized by a simple reduction
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::740f333f8ce74980f893c2f274a38d49
https://doi.org/10.1021/jacs.9b07072
https://doi.org/10.1021/jacs.9b07072
Autor:
Tunga Salthammer, Jakob Seibert, Friederike Monegel, Nicole Schulz, Stefan Grimme, Wolf-Ulrich Palm, Uwe Hohm, Erik Uhde
Publikováno v:
Salthammer, T, Monegel, F, Schulz, N, Uhde, E, Grimme, S, Seibert, J, Hohm, U & Palm, W U 2021, ' Sensory Perception of Non-Deuterated and Deuterated Organic Compounds ', Chemistry-A European Journal, vol. 27, no. 3, pp. 1046-1056 . https://doi.org/10.1002/chem.202003754
Chemistry (Weinheim an Der Bergstrasse, Germany)
Chemistry (Weinheim an Der Bergstrasse, Germany)
The chemical background of olfactory perception has been subject of intensive research, but no available model can fully explain the sense of smell. There are also inconsistent results on the role of the isotopology of molecules. In experiments with
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::209fcff6d88d70e7db0fde16c3c03c62
https://pure.leuphana.de/ws/files/22033879/repo_16303037_oa_byncnd.pdf
https://pure.leuphana.de/ws/files/22033879/repo_16303037_oa_byncnd.pdf
Publikováno v:
The Journal of chemical physics. 153(8)
Theoretical methods able to screen large sets (e.g., conformers) of possibly large compounds are needed in many typical quantum chemistry applications. For this purpose, we here extend the well-established simplified time-dependent density functional
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8a0a42930b3f30a69e94cf297d19a0b9
https://pubmed.ncbi.nlm.nih.gov/32872862
https://pubmed.ncbi.nlm.nih.gov/32872862
Autor:
Christoph Bannwarth, Sebastian Spicher, Stefan Grimme, Jakob Seibert, Sebastian Ehlert, Philipp Pracht, Andreas Hansen, Eike Caldeweyher
Publikováno v:
WIREs Computational Molecular Science. 11
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8c79a0826a59f6ddfc06fb133fe49335
https://doi.org/10.1002/wcms.1493
https://doi.org/10.1002/wcms.1493
Autor:
Andreas Hansen, Katja Ostermeir, Stefan Grimme, Sarah Schmitz, Andreas H. Göller, Jakob Seibert
Publikováno v:
The journal of physical chemistry. B. 124(18)
Special-purpose classical force fields (FFs) provide good accuracy at very low computational cost, but their application is limited to systems for which potential energy functions are available. This excludes most metal-containing proteins or those c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3ab59f4fc380657f8b8da30c23891a37
https://pubmed.ncbi.nlm.nih.gov/32275425
https://pubmed.ncbi.nlm.nih.gov/32275425
Chains of amino acids can model endogenous biotags for applications in second harmonic imaging microscopy. Such structures are inherently flexible which may strongly affect their structure-property relationship. Here, we explore quantum-mechanicall
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::13da1608a44db48c7ec061791a8eafb4
https://doi.org/10.26434/chemrxiv.11695674.v1
https://doi.org/10.26434/chemrxiv.11695674.v1