Zobrazeno 1 - 10
of 290
pro vyhledávání: '"Elfi, Kraka"'
Autor:
Michael Filatov(Gulak), Marco Paolino, Danil Kaliakin, Massimo Olivucci, Elfi Kraka, Seung Kyu Min
Publikováno v:
Communications Physics, Vol 7, Iss 1, Pp 1-9 (2024)
Abstract The optimization of the quantum efficiency of single-molecule light-driven rotary motors typically relies on chemical modifications. While, in isolated conditions, computational methods have been frequently used to design more efficient moto
Externí odkaz:
https://doaj.org/article/85b78a5f595548498347785db3a24141
Autor:
Renaldo T. Moura, Jr., Mateus Quintano, Carlos V. Santos-Jr, Vinícius A.C.A. Albuquerque, Eduardo C. Aguiar, Elfi Kraka, Albano N. Carneiro Neto
Publikováno v:
Optical Materials: X, Vol 16, Iss , Pp 100216- (2022)
Computational studies on luminescent properties of lanthanides chelates are important for the pre-synthetic design of new luminescent materials. However, the development of suited computational methods and protocols is still in its infancy. Here we p
Externí odkaz:
https://doaj.org/article/708fd5acb6ef470f9047f5e4b0696d59
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
Autor:
Francesco Trozzi, Nischal Karki, Zilin Song, Niraj Verma, Elfi Kraka, Brian D. Zoltowski, Peng Tao
Publikováno v:
Org Biomol Chem
The Angiotensin Converting Enzyme 2 (ACE2) assists the regulation of blood pressure and is the main target of the coronaviruses responsible for SARS and COVID19. The catalytic function of ACE2 relies on the opening and closing motion of its peptidase
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b045a3e2ec4c4d18e1d18f5b60e7d69b
https://pubmed.ncbi.nlm.nih.gov/35420112
https://pubmed.ncbi.nlm.nih.gov/35420112
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:
Inorganics, Vol 9, Iss 5, p 31 (2021)
Information resulting from a comprehensive investigation into the intrinsic strengths of hydrated divalent magnesium clusters is useful for elucidating the role of aqueous solvents on the Mg2+ ion, which can be related to those in bulk aqueous soluti
Externí odkaz:
https://doaj.org/article/fa84c7cb0e4146f3b8a5ad54d2b6c062
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