Zobrazeno 1 - 10
of 85
pro vyhledávání: '"Kjell Jorner"'
Publikováno v:
Beilstein Journal of Organic Chemistry, Vol 20, Iss 1, Pp 2280-2304 (2024)
Organocatalysis has established itself as a third pillar of homogeneous catalysis, besides transition metal catalysis and biocatalysis, as its use for enantioselective reactions has gathered significant interest over the last decades. Concurrent to t
Externí odkaz:
https://doaj.org/article/0e3a55324a8744c093a097157c7ecadd
Publikováno v:
Scientific Data, Vol 10, Iss 1, Pp 1-14 (2023)
Abstract Bio-orthogonal click chemistry based on [3 + 2] dipolar cycloadditions has had a profound impact on the field of biochemistry and significant effort has been devoted to identify promising new candidate reactions for this purpose. To gauge wh
Externí odkaz:
https://doaj.org/article/bfe2bfab3d5d4fd59bceb57da8f2b11f
Autor:
Kjell Jorner
Publikováno v:
CHIMIA, Vol 77, Iss 1/2 (2023)
Machine learning has been used to study chemical reactivity for a long time in fields such as physical organic chemistry, chemometrics and cheminformatics. Recent advances in computer science have resulted in deep neural networks that can learn direc
Externí odkaz:
https://doaj.org/article/279f0e65b6d24558972d163147f324a6
Autor:
Sergio Pablo-García, Santiago Morandi, Rodrigo A. Vargas-Hernández, Kjell Jorner, Žarko Ivković, Núria López, Alán Aspuru-Guzik
Publikováno v:
Nature Computational Science. 3:433-442
Modeling in heterogeneous catalysis requires the extensive evaluation of the energy of molecules adsorbed on surfaces. This is done via density functional theory but for large organic molecules it requires enormous computational time, compromising th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d201d7ca48fceaccbc9749dea5af2d3c
https://doi.org/10.1038/s43588-023-00437-y
https://doi.org/10.1038/s43588-023-00437-y
Autor:
Michihisa Ueda, Kjell Jorner, Young Mo Sung, Tadashi Mori, Qi Xiao, Dongho Kim, Henrik Ottosson, Takuzo Aida, Yoshimitsu Itoh
Publikováno v:
Nature Communications, Vol 8, Iss 1, Pp 1-9 (2017)
Baird’s rule applies to cyclic π-conjugated molecules in their excited state, yet a quantification of the involved energetics is elusive. Here, the authors show the ring inversion kinetics of two nonplanar and chiral [4n]annulenes to support Baird
Externí odkaz:
https://doaj.org/article/c6add6e0a20c4c13ab7a1fd6ca022d7b
Autor:
Raffaello Papadakis, Hu Li, Joakim Bergman, Anna Lundstedt, Kjell Jorner, Rabia Ayub, Soumyajyoti Haldar, Burkhard O. Jahn, Aleksandra Denisova, Burkhard Zietz, Roland Lindh, Biplab Sanyal, Helena Grennberg, Klaus Leifer, Henrik Ottosson
Publikováno v:
Nature Communications, Vol 7, Iss 1, Pp 1-10 (2016)
Baird’s rules say that the first triplet state of benzene displays antiaromatic character. Here, the authors exploit this to show that aromatic molecules can undergo rapid transfer hydrogenation or silylations without the need for metal catalysts w
Externí odkaz:
https://doaj.org/article/22c966a83af84406bcc41b47bcd48edd
Autor:
Sergio Pablo-García, Santiago Morandi, Rodrigo Alejandro Vargas-Hernández, Kjell Jorner, Núria López, Alán Aspuru-Guzik
Modeling of solid-state material-molecule interfaces in heterogeneous catalysis requires the extensive evaluation of the energy of molecules on surfaces. Obtaining the binding energy of many configurations of large organic molecules requires a vast a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d2a79ebf551c58e3103b41939c71c770
https://doi.org/10.26434/chemrxiv-2022-m719x
https://doi.org/10.26434/chemrxiv-2022-m719x
A new boron-containing heterocyclic scaffold – borindolizine – is reported as a new heterocyclic scaffold with broadly tunable fluorescence and a high Stokes shift. Two classes of emitters were synthesized through rational scaffold changes result
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5e12cce904198067d8bbe827ab597d6c
https://doi.org/10.26434/chemrxiv-2022-qwjgp
https://doi.org/10.26434/chemrxiv-2022-qwjgp
Publikováno v:
Nature Reviews Chemistry. 5:240-255
As more data are introduced in the building of models of chemical reactivity, the mechanistic component can be reduced until ‘big data’ applications are reached. These methods no longer depend on underlying mechanistic hypotheses, potentially lea
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6b98e9a53bc5506ade881d74572c7a39
https://doi.org/10.1038/s41570-021-00260-x
https://doi.org/10.1038/s41570-021-00260-x
Publikováno v:
Journal of Chemical Physics, 158(10):104801. AMER INST PHYSICS
Semi-empirical quantum chemistry has recently seen a renaissance with applications in high-throughput virtual screening and machine learning. The simplest semi-empirical model still in widespread use in chemistry is H\"uckel's $\pi$-electron molecula
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::33a95151973be3fbc2cbbc2c065f9e6f
https://doi.org/10.1063/5.0137103
https://doi.org/10.1063/5.0137103