Zobrazeno 1 - 10
of 71
pro vyhledávání: '"Marek Freindorf"'
Autor:
Marek Freindorf, Elfi Kraka
Publikováno v:
Inorganics, Vol 10, Iss 12, p 234 (2022)
The catalytic effects of iridium pincer complexes for the hydrogenation of carbon dioxide were investigated with the Unified Reaction Valley Approach (URVA), exploring the reaction mechanism along the reaction path traced out by the reacting species
Externí odkaz:
https://doaj.org/article/0566ce30049647f8b7fa7c42c7973bb3
Publikováno v:
Molecules, Vol 28, Iss 1, p 263 (2022)
In this work, we analyzed five groups of different dihydrogen bonding interactions and hydrogen clusters with an H3+ kernel utilizing the local vibrational mode theory, developed by our group, complemented with the Quantum Theory of Atoms–in–Mole
Externí odkaz:
https://doaj.org/article/97babd6952b24d0ea88a73bc09cd0503
Publikováno v:
The Journal of Physical Chemistry A. 126:8781-8798
This Feature Article starts highlighting some recent experimental and theoretical advances in the field of IR and Raman spectroscopy, giving a taste of the breadth and dynamics of this striving field. The local mode theory is then reviewed, showing h
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::70ddcefecc53c624c0884eaf8d80705c
https://doi.org/10.1021/acs.jpca.2c05962
https://doi.org/10.1021/acs.jpca.2c05962
Publikováno v:
Journal of Computational Chemistry. 43:1725-1746
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8c9454007b8334c26288d6c8f28de967
https://doi.org/10.1002/jcc.26973
https://doi.org/10.1002/jcc.26973
Publikováno v:
Molecules, Vol 26, Iss 8, p 2268 (2021)
In this work hydrogen bonding in a diverse set of 36 unnatural and the three natural Watson Crick base pairs adenine (A)–thymine (T), adenine (A)–uracil (U) and guanine (G)–cytosine (C) was assessed utilizing local vibrational force constants d
Externí odkaz:
https://doaj.org/article/44ec5003d1414445ba65a4fd12c3164c
Publikováno v:
Crystals, Vol 11, Iss 4, p 373 (2021)
We systematically investigated iodine–metal and iodine–iodine bonding in van Koten’s pincer complex and 19 modifications changing substituents and/or the transition metal with a PBE0–D3(BJ)/aug–cc–pVTZ/PP(M,I) model chemistry. As a novel
Externí odkaz:
https://doaj.org/article/f837e960a8944899a61ab73db1f26af3
Publikováno v:
Molecules, Vol 26, Iss 4, p 950 (2021)
For decades one has strived to synthesize a compound with the longest covalent C−C bond applying predominantly steric hindrance and/or strain to achieve this goal. On the other hand electronic effects have been added to the repertoire, such as real
Externí odkaz:
https://doaj.org/article/cbe1e3038c294b178874ef64dbd0ee93
Publikováno v:
Journal of Computational Biophysics and Chemistry. 21:313-333
We report a comprehensive investigation of the 5-androstene-3,17-dione to 4-androstene-3,17-dione isomerization in Ketosteroid Isomerase, gas phase and aqueous solution, applying as tools the Unified Reaction Valley Approach (URVA) and the Local Vibr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::718a85515b5144703394ed93616772e4
https://doi.org/10.1142/s2737416521400032
https://doi.org/10.1142/s2737416521400032
Autor:
Marek Freindorf, Elfi Kraka
Publikováno v:
Chemical Reactivity ISBN: 9780323902571
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::27f2e2537fa76e4f0a93d502fa03aa0f
https://doi.org/10.1016/b978-0-32-390257-1.00017-6
https://doi.org/10.1016/b978-0-32-390257-1.00017-6
Publikováno v:
Chemical Communications.
One of the ultimate goals of chemistry is to understand and manipulate chemical reactions, which implies the ability to monitor the reaction and its underlying mechanism at an atomic scale.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2e37f5412c60dab9e0d6b198c0d8a7e2
https://doi.org/10.1039/d3cc01576a
https://doi.org/10.1039/d3cc01576a