Zobrazeno 1 - 10
of 21
pro vyhledávání: '"Bogdan Frecus"'
Publikováno v:
Physchem, Vol 3, Iss 2, Pp 270-289 (2023)
We obtained thorough insight into the capabilities of various computational methods to account for the ligand field (LF) regime in lanthanide compounds, namely, a weakly perturbed ionic body and quasidegenerate orbital multiplets. The LF version of t
Externí odkaz:
https://doaj.org/article/0d4c2a78a5dd49cface07534473bcf37
Autor:
Maria Cristina Buta, Ana Maria Toader, Bogdan Frecus, Corneliu I. Oprea, Fanica Cimpoesu, Gabriela Ionita
Publikováno v:
International Journal of Molecular Sciences, Vol 20, Iss 19, p 4733 (2019)
Nitroxide-based radicals, having the advantage of firm chemical stability, are usable as probes in the detection of nanoscale details in the chemical environment of various multi-component systems, based on subtle variations in their electron paramag
Externí odkaz:
https://doaj.org/article/9501d4a96b1b4f9f9d87c0c625337137
Publikováno v:
Physchem; Volume 3; Issue 2; Pages: 270-289
We obtained thorough insight into the capabilities of various computational methods to account for the ligand field (LF) regime in lanthanide compounds, namely, a weakly perturbed ionic body and quasidegenerate orbital multiplets. The LF version of t
Autor:
Ionel Humelnicu, Fanica Cimpoesu, Mirela Enache, Ana Maria Toader, Bogdan Frecus, Maria Cristina Buta
Publikováno v:
The Journal of Physical Chemistry A. 125:6893-6901
Phenalenyl is a triangular aromatic molecule made of three fused benzene rings, carrying an unpaired electron, and many of its derivatives show crystal structures with stacked radicals. Here, we investigate the inter-molecular binding in phenalenyl d
Publikováno v:
The Journal of Physical Chemistry C. 123:6869-6880
We present computational analyses, methodological advances, and heuristic conclusions applied on a series of polyaromatic systems condensed in the shape of regular triangles, carrying spin, because...
Autor:
Fanica Cimpoesu, Bogdan Frecus, Gabriela Ionita, Corneliu I. Oprea, Ana Maria Toader, Maria Cristina Buta
Publikováno v:
International Journal of Molecular Sciences, Vol 20, Iss 19, p 4733 (2019)
International Journal of Molecular Sciences
Volume 20
Issue 19
International Journal of Molecular Sciences
Volume 20
Issue 19
Nitroxide-based radicals, having the advantage of firm chemical stability, are usable as probes in the detection of nanoscale details in the chemical environment of various multi-component systems, based on subtle variations in their electron paramag
Autor:
Marilena Ferbinteanu, Marco Scarrozza, Dan Maftei, Fanica Cimpoesu, Bogdan Frecus, Alessandro Stroppa, Ionel Humelnicu
Publikováno v:
Inorganic chemistry. 56(16)
The nontrivial aspects of electron structure in lanthanide complexes, considering ligand field (LF) and exchange coupling effects, have been investigated by means of density functional theory (DFT) calculations, taking as a prototypic case study a se
Publikováno v:
Computational Materials Science. 91:320-328
We report quantum chemical calculations to address yet unresolved and puzzling questions regarding the structural and magnetic disorder of V[TCNE] x (TCNE = tetracyanoethylene, x ∼ 2), the first room-temperature molecule-based magnet. Starting from
Autor:
Fanica Cimpoesu, Alessandro Stroppa, Cristina Maria Buta, Mihai V. Putz, Corneliu I. Oprea, Bogdan Frecus
Publikováno v:
Theoretical Chemistry Accounts. 135
This work is dedicated to a special test, checking the capability of density functional theory computations in the account of long-range effects. The particular case of endohedral noble gas atoms in C60 fullerene puts several methodological challenge
Autor:
N. Arul Murugan, Jacob Kongsted, Arnfinn Hykkerud Steindal, Bogdan Frecus, Zilvinas Rinkevicius, Hans Ågren
Publikováno v:
Journal of Chemical Theory and Computation
Rinkevicius, Z, Murugan, N A, Kongsted, J, Bogdan, F, Steindal, A H & Ågren, H 2011, ' Density funtional restricted-unrestricted/molecular mechanics theory for hyperfine coupling constants of molecules in solution ', Journal of Chemical Theory and Computation, vol. 7, no. 10, pp. 3261-3271 . https://doi.org/10.1021/ct2003572
Rinkevicius, Z, Murugan, N A, Kongsted, J, Bogdan, F, Steindal, A H & Ågren, H 2011, ' Density funtional restricted-unrestricted/molecular mechanics theory for hyperfine coupling constants of molecules in solution ', Journal of Chemical Theory and Computation, vol. 7, no. 10, pp. 3261-3271 . https://doi.org/10.1021/ct2003572
A density functional restricted-unrestricted approach, capable of evaluating hyperfine coupling constants with the inclusion of spin polarization effects in a spin-restricted Kohn-Sham method, has been extended to incorporate environmental effects. T