Zobrazeno 1 - 10
of 479
pro vyhledávání: '"Per-Ola Norrby"'
Autor:
Jessica Wahlers, Jèssica Margalef, Eric Hansen, Armita Bayesteh, Paul Helquist, Montserrat Diéguez, Oscar Pàmies, Olaf Wiest, Per-Ola Norrby
Publikováno v:
Nature Communications, Vol 12, Iss 1, Pp 1-6 (2021)
A predictive model has been created for a stereoselective palladium-catalysed allylic amination reaction. Derived only from quantum chemical data, the method is accurate enough to reveal multiple erroneous assignments in literature experiments.
Externí odkaz:
https://doaj.org/article/97fa251fb3494bd181e637c504b94532
Autor:
Taylor R. Quinn, Himani N. Patel, Kevin H. Koh, Brandon E. Haines, Per-Ola Norrby, Paul Helquist, Olaf Wiest
Publikováno v:
PLoS ONE, Vol 17, Iss 3 (2022)
The generation of surrogate potential energy functions (PEF) that are orders of magnitude faster to compute but as accurate as the underlying training data from high-level electronic structure methods is one of the most promising applications of fitt
Externí odkaz:
https://doaj.org/article/f72ae6b84cea4c60b90483672981eec9
Autor:
Anna Tomberg, Michael Éric Muratore, Magnus Jan Johansson, Ina Terstiege, Christian Sköld, Per-Ola Norrby
Publikováno v:
iScience, Vol 20, Iss , Pp 373-391 (2019)
Summary: Efficient functionalization of C−H bonds can be achieved using transition metal catalysts, such as Pd(OAc)2. To better control the regioselectivity in these reactions, some functional groups on the substrate may be used as directing groups
Externí odkaz:
https://doaj.org/article/2737dafcee9544bb96e327408c6063ec
Publikováno v:
Journal of Chemical Information and Modeling. 63:1841-1846
We introduce the AiZynthTrain Python package for training synthesis models in a robust, reproducible, and extensible way. It contains two pipelines that create a template-based one-step retrosynthesis model and a RingBreaker model that can be straigh
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::604c4389627c07e26aa14d9c28c52b4f
https://doi.org/10.1021/acs.jcim.2c01486
https://doi.org/10.1021/acs.jcim.2c01486
Autor:
Michael P. Maloney, Connor W. Coley, Samuel Genheden, Nessa Carson, Paul Helquist, Per-Ola Norrby, Olaf Wiest
Publikováno v:
The Journal of Organic Chemistry. 88:5239-5241
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::24e41a92d87274869b06a79561649cb9
https://doi.org/10.1021/acs.joc.3c00844
https://doi.org/10.1021/acs.joc.3c00844
Autor:
Olaf Wiest, Abigail G. Doyle, Andrzej Zuranski, Nitesh V. Chawla, Thierry Kogej, Bozhao Nan, Per-Ola Norrby, John E. Herr, Zhichun Guo, Jessica Wahlers, Mandana Saebi
Publikováno v:
Chemical science, vol 14, iss 19
The lack of publicly available, large, and unbiased datasets is a key bottleneck for the application of machine learning (ML) methods in synthetic chemistry. Data from electronic laboratory notebooks (ELNs) could provide less biased, large datasets,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::755e7e29e9f93af06206bffae4e400cb
https://escholarship.org/uc/item/794598q3
https://escholarship.org/uc/item/794598q3
Autor:
Eike Caldeweyher, Masha Elkin, Golsa Gheibi, Magnus Johansson, Christian Sköld, Per-Ola Norrby, John Hartwig
The borylation of aryl and heteroaryl C–H bonds is valuable for the site-selective functionalization of C–H bonds in complex molecules. Iridium catalysts ligated by bipyridine ligands catalyze the borylation of the aryl C–H bonds that are most
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::84242732d235874cd1181c0e68cdefaa
https://doi.org/10.26434/chemrxiv-2022-7qw68
https://doi.org/10.26434/chemrxiv-2022-7qw68
Autor:
Jessica Wahlers, Anthony R. Rosales, Neil Berkel, Aaron Forbes, Paul Helquist, Per-Ola Norrby, Olaf Wiest
Publikováno v:
The Journal of organic chemistry. 87(18)
Ferrocene derivatives have a wide range of applications, including as ligands in asymmetric catalysis, due to their chemical stability, rigid backbone, steric bulk, and ability to encode stereochemical information via planar chirality. Unfortunately,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f1a8a79eacef884a0ce4a113e969874c
https://pubmed.ncbi.nlm.nih.gov/36066498
https://pubmed.ncbi.nlm.nih.gov/36066498
Autor:
Sami Dawaigher, Anders Sundin, Carlos Solano Arribas, Kenneth Wärnmark, Anna Lidskog, Jacob Jensen, Karl-Erik Bergquist, Anna Ryberg, Per-Ola Norrby
Publikováno v:
Chemistry (Weinheim an Der Bergstrasse, Germany)
A bis(18‐crown‐6) Tröger's base receptor and 4‐substituted hepta‐1,7‐diyl bisammonium salt ligands have been used as a model system to study the interactions between non‐polar side chains of peptides and an aromatic cavity of a protein.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2f60f11efc24683945fc760b9312f423
https://doi.org/10.1002/chem.202100890
https://doi.org/10.1002/chem.202100890
Publikováno v:
Angewandte Chemie International Edition. 61
Vinylbenziodoxolones have recently been identified as efficient hypervalent iodine(III) reagents for electrophilic vinylations under transition metal-free conditions. Their unique reactivity allows synthesis of either internal or terminal alkenes, de
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::248a77a3c55ce371b7da0ff79864747e
https://doi.org/10.1002/anie.202206347
https://doi.org/10.1002/anie.202206347