Zobrazeno 1 - 10
of 53
pro vyhledávání: '"Symmetry point group"'
Publikováno v:
Physical Chemistry Chemical Physics, 2022, vol. 24, p. 2344-2348
Articles publicats (D-Q)
Poater i Teixidor, Jordi Andrada, Diego M. Solà i Puig, Miquel Foroutan-Nejad, Cina 2022 Path-Dependency of Energy Decomposition Analysis & the Elusive Nature of Bonding Physical Chemistry Chemical Physics 24 2344 2348
DUGiDocs – Universitat de Girona
instname
Articles publicats (D-Q)
Poater i Teixidor, Jordi Andrada, Diego M. Solà i Puig, Miquel Foroutan-Nejad, Cina 2022 Path-Dependency of Energy Decomposition Analysis & the Elusive Nature of Bonding Physical Chemistry Chemical Physics 24 2344 2348
DUGiDocs – Universitat de Girona
instname
Here, we provide evidence of the path-dependency of the energy components of the energy decomposition analysis scheme, EDA, by studying a set of thirty-one closed-shell model systems with D2h symmetry point group. For each system, we computed EDA com
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d0733ca87c297380c4300b04e1dcd73e
https://doi.org/10.1039/d1cp04135e
https://doi.org/10.1039/d1cp04135e
Here, we provide evidence of the path-dependency of the energy components of the energy decomposition analysis scheme, EDA, by studying a set of thirty-one closed-shell model systems with D2h symmetry point group. For each system, we computed EDA com
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::52f558d906422867f5ade4051a8fd2fc
https://doi.org/10.26434/chemrxiv-2021-6s3q7
https://doi.org/10.26434/chemrxiv-2021-6s3q7
Akademický článek
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Akademický článek
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Autor:
Antonino Lauria, Roberta Bartolotta, Ugo Perricone, Annamaria Martorana, Riccardo Bonsignore, Alessio Terenzi, Marco Tutone, Anna Maria Almerico, Giampaolo Barone
Publikováno v:
Scopus-Elsevier
Università degli Studi di Palermo-IRIS
Università degli Studi di Palermo-IRIS
In efforts to find agents with improved biological activity against cancer cells, recent years have seen an increased interest in the study of small molecules able to bind the deoxyribonucleic acid (DNA) when it assumes secondary structures known as
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ba5109dac2cc394c43458fb1274eb860
https://doi.org/10.2174/0929867321666140217155156
https://doi.org/10.2174/0929867321666140217155156
Publikováno v:
Comptes Rendus Physique; Vol 13
Comptes Rendus. Physique
Comptes Rendus. Physique, Académie des sciences (Paris), 2012, 13 (8), pp.830-836. ⟨10.1016/j.crhy.2012.09.004⟩
Comptes Rendus. Physique, 2012, 13 (8), pp.830-836. ⟨10.1016/j.crhy.2012.09.004⟩
Comptes Rendus Physique
Comptes Rendus. Physique
Comptes Rendus. Physique, Académie des sciences (Paris), 2012, 13 (8), pp.830-836. ⟨10.1016/j.crhy.2012.09.004⟩
Comptes Rendus. Physique, 2012, 13 (8), pp.830-836. ⟨10.1016/j.crhy.2012.09.004⟩
Comptes Rendus Physique
International audience; In this study, we demonstrate that any complex nanostructure that belongs to Cn, with n ≥ 3, symmetry point group for along at least one dimension displays apolar linearresponse to light input when the incoming wave vector i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::32af35446d0f13468f483c1ef86da95f
Autor:
G. Nagarajan
Publikováno v:
Bulletin des Sociétés Chimiques Belges. 71:119-130
Potential constants of eleven molecules and eleven ions of the XY4 type with the symmetry point group Td have been evaluated on the basis of Wilson's group theoretical method. The thermodynamic properties for the eleven molecules have also been calcu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7a45dd4ace54c665a5b218e9d10d911d
https://doi.org/10.1002/bscb.19620710111
https://doi.org/10.1002/bscb.19620710111
Autor:
Carl W. F. T. Pistorius
Publikováno v:
Bulletin des Sociétés Chimiques Belges. 67:566-574
The potential energy and inverse kinetic energy matrices for the various irreducible representations of the plane X(YZ)3 molecule (symmetry point group D3h) are deduced by means of Wilson's F-G matrix method, using the most general harmonic force fie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::11925a679cbed0c907c98cb80a33d7ff
https://doi.org/10.1002/bscb.19580670904
https://doi.org/10.1002/bscb.19580670904
Autor:
G. Nagarajan
Publikováno v:
Bulletin des Sociétés Chimiques Belges. 71:431-437
For the evaluation of potential constants for the nonplanar vibrations of B3O3(O−)3 which possesses a cyclic structure with the symmetry point group D3h, the Wilson's group theoretical method has been applied. An orthonormalized set of symmetry coo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e61df9cb9e2e77ec1e436291a26e3eb7
https://doi.org/10.1002/bscb.19620710706
https://doi.org/10.1002/bscb.19620710706
Autor:
G. Nagarajan
Publikováno v:
Bulletin des Sociétés Chimiques Belges. 71:82-99
A vibrational analysis has been made for the XY7 type molecules and radicals which have the pentagonal bipyramidal structure belonging to the symmetry point group D5h. An orthonormalized set of symmetry coordinates satisfying the transformation prope
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::176c2ca674c1e7ee3b646bacf337f767
https://doi.org/10.1002/bscb.19620710109
https://doi.org/10.1002/bscb.19620710109