Zobrazeno 1 - 10
of 72
pro vyhledávání: '"Emmanuel Tylianakis"'
Publikováno v:
Chemistry, Vol 4, Iss 4, Pp 1300-1311 (2022)
In the present work, ab initio calculations and Monte Carlo simulations were combined to investigate the effect of linker functionalization on nitric oxide (NO)’s storage ability of metal–organic frameworks (MOFs). The binding energy (BE) of nitr
Externí odkaz:
https://doaj.org/article/cf16f4486253401bae3e261c97e283df
Publikováno v:
Chemistry, Vol 4, Iss 2, Pp 603-614 (2022)
In the present work, the interaction strength of Carbon Monoxide (CO) with a set of forty-two, strategically selected, functionalized benzenes was calculated. Our ab initio calculations at the MP2/6-311++G** level of theory reveal that phenyl hydroge
Externí odkaz:
https://doaj.org/article/661d202ebe3d48b08d4af829cb6e0c87
Publikováno v:
Molecules, Vol 28, Iss 7, p 3122 (2023)
In the present work, we used DFT in order to study the interaction of SO2 with 41 strategically functionalized benzenes that can be incorporated in MOF linkers. The interaction energy of phenyl phosphonic acid (–PO3H2) with SO2 was determined to be
Externí odkaz:
https://doaj.org/article/10541d3a9802421a9f52a97a4206968b
Autor:
Dionysios Raptis, Charalampos Livas, George Stavroglou, Rafaela Maria Giappa, Emmanuel Tylianakis, Taxiarchis Stergiannakos, George E. Froudakis
Publikováno v:
Molecules, Vol 27, Iss 11, p 3448 (2022)
The interaction strength of nitrogen dioxide (NO2) with a set of 43 functionalized benzene molecules was investigated by performing density functional theory (DFT) calculations. The functional groups under study were strategically selected as potenti
Externí odkaz:
https://doaj.org/article/6c7842c43390448f9081e1d6fe337109
Autor:
Rafaela Maria Giappa, Anastasios G. Papadopoulos, Emmanuel Klontzas, Emmanuel Tylianakis, George E. Froudakis
Publikováno v:
Molecules, Vol 27, Iss 9, p 2614 (2022)
Water adsorption in metal–organic frameworks has gained a lot of scientific attention recently due to the potential to be used in adsorption-based water capture. Functionalization of their organic linkers can tune water adsorption properties by inc
Externí odkaz:
https://doaj.org/article/15d98b0cba9d4342a7d5b2f60ed4c79b
Autor:
Constantinos Tsangarakis, Ali Azmy, Christos Tampaxis, Nourdine Zibouche, Emmanuel Klontzas, Emmanuel Tylianakis, George E. Froudakis, Theodore Steriotis, Ioannis Spanopoulos, Pantelis N. Trikalitis
Publikováno v:
Inorganic Chemistry. 62:5496-5504
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bcb276d39986a6ea837cb89988d135ac
https://doi.org/10.1021/acs.inorgchem.2c04483
https://doi.org/10.1021/acs.inorgchem.2c04483
Autor:
Mozhgan Parsaei, Kamran Akhbari, Emmanuel Tylianakis, George E. Froudakis, Jonathan M. White, Satoshi Kawata
Publikováno v:
Crystal Growth & Design. 22:7221-7233
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e760a36e98ea2504a82a19f2ee57abac
https://doi.org/10.1021/acs.cgd.2c00900
https://doi.org/10.1021/acs.cgd.2c00900
Publikováno v:
Chemistry; Volume 4; Issue 4; Pages: 1300-1311
In the present work, ab initio calculations and Monte Carlo simulations were combined to investigate the effect of linker functionalization on nitric oxide (NO)’s storage ability of metal–organic frameworks (MOFs). The binding energy (BE) of nitr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7d23bc4b277b66c0fe125ae6ec0b03b3
https://doi.org/10.3390/chemistry4040086
https://doi.org/10.3390/chemistry4040086
Autor:
Kamran Akhbari, George E. Froudakis, Roya Karimi Alavijeh, Jonathan M. White, Emmanuel Tylianakis
Publikováno v:
Crystal Growth & Design. 21:6402-6410
A new 2-fold homointerpenetrated metal-organic framework with one-dimensional helical channels along [100] direction with the formula {[Zn(NO2-BDC)]·DMF}n (MUT-2) was synthesized and characterized by single-crystal X-ray crystallography. This MOF wi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bbd371849f9f3e3501cf3916f3d0fb2f
https://doi.org/10.1021/acs.cgd.1c00868
https://doi.org/10.1021/acs.cgd.1c00868
Autor:
Emmanuel Tylianakis, George E. Froudakis, Marco Di Gennaro, Rafaela Maria Giappa, Konstantinos Gkagkas
Publikováno v:
International Journal of Hydrogen Energy. 46:27612-27621
Combining multi-scale calculations with machine learning, we investigate how the ligand functionalization affects the hydrogen storage profile of Metal Organic Frameworks. The binding energy of hydrogen with 58 strategically selected functionalized b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::76ad9517b42b9668734a9b6141951184
https://doi.org/10.1016/j.ijhydene.2021.06.021
https://doi.org/10.1016/j.ijhydene.2021.06.021