Zobrazeno 1 - 10
of 134
pro vyhledávání: '"Potential energy hypersurface"'
Autor:
Haiyan Wang, Feng Ling Liu
Publikováno v:
ACS Omega, Vol 5, Iss 41, Pp 26933-26937 (2020)
ACS Omega
ACS Omega
The allotropes of carbon have been the focus of attention in recent years. In this work, we reported a molecular allotrope of carbon, C60-endohedral: (C=C=C=C)@C60. The smallest vibrational frequency is 226.0 cm-1, which confirms that (C=C=C=C)@C60 i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f8083942c121e476f8af67dd95438bea
https://doaj.org/article/f8912b2698144449adaf31d61837725f
https://doaj.org/article/f8912b2698144449adaf31d61837725f
Autor:
Alvarez Maria, Saavedra Edgardo, Olivella Mónica, Suvire Fernando, Zamora Miguel, Enriz Ricardo
Publikováno v:
Open Chemistry, Vol 10, Iss 1, Pp 248-255 (2012)
Externí odkaz:
https://doaj.org/article/7d74df2d6f84410e99728e1fab086f1f
Autor:
Adrian Roy L. Valdez, David H. Setiadi, Imre G. Csizmadia, John Justine S. Villar, Logine Negm, Béla Viskolcz, Anita Rágyanszki
Publikováno v:
Canadian Journal of Chemistry. 96:912-921
Finding a relationship on how a three-dimensional protein folds from its linear amino acid chain gets more complex with increasing chain length, so working on a smaller peptide conformational problem can provide initial ideas on what are the main mol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::57d21dcd7956bc6db2ec250e11325d9d
https://doi.org/10.1139/cjc-2018-0017
https://doi.org/10.1139/cjc-2018-0017
Autor:
M.A. Zamora, Ricardo D. Enriz, Maria A. Alvarez, Fernando D. Suvire, Edgardo J. Saavedra, Mónica S. Olivella
Publikováno v:
Open Chemistry, Vol 10, Iss 1, Pp 248-255 (2012)
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET
The multidimensional Conformational Potential Energy Hypersurface (PEHS) of cyclotrisarcosyl was comprehensively investigated at the DFT (B3LYP/6-31G(d), B3LYP/6-31G(d,p) and B3LYP/6-311++G(d,p)), levels of theory. The equilibrium structures, their r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::993a79b9f3c3062deb4c514f83ff682c
https://doaj.org/article/7d74df2d6f84410e99728e1fab086f1f
https://doaj.org/article/7d74df2d6f84410e99728e1fab086f1f
Autor:
Xiaoxiao Liu, Feng-Ling Liu
Publikováno v:
Chemical Physics Letters. 493:328-332
A novel heterofullerene-C 58 Xe-C 2V molecule has been reported here. It is a molecule that one xenon atom replaces a 6–6 C–C bond on the surface of C 60 . Density functional calculations and minimization techniques have been employed to characte
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::408516cda635e11d88d9d7a7c54e4433
https://doi.org/10.1016/j.cplett.2010.05.065
https://doi.org/10.1016/j.cplett.2010.05.065
Publikováno v:
Chemical Physics Letters. 483:101-106
We report the electronic structure of methyne boron buckyballs B68(CH)12, B72(CH)8 and B76(CH)4 obtained by substituting, respectively, 12, 8 and 4 boron cap atoms by methyne CH groups on the boron buckyball B80. DFT calculations and minimization tec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::090ebb0b3cd4d82984bb828cc9e4366f
https://doi.org/10.1016/j.cplett.2009.10.014
https://doi.org/10.1016/j.cplett.2009.10.014
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 906:1-5
Using B3PW91/6-31+G(3d) method based on the density functional theory (DFT) we have investigated the potential energy hypersurface (PES) of hexasulphur (S(6)). Eight stable isomeric structures are located and connected by eight transition states on t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0c9d220e1ddad551d36ab16186928697
https://doi.org/10.1016/j.theochem.2009.03.023
https://doi.org/10.1016/j.theochem.2009.03.023
Autor:
Feng-Ling Liu
Publikováno v:
Chemical Physics Letters. 471:116-121
The novel heterofullerenes C 58 X (X = S, Se, Te) have been reported here. They all have odd number of atoms assembling the heterofullerene-cage. Density functional calculations and minimization techniques have been employed to characterize the struc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5d203bb349b965a2ab9333c2b9af5a1e
https://doi.org/10.1016/j.cplett.2009.02.032
https://doi.org/10.1016/j.cplett.2009.02.032
Publikováno v:
Bulletin of the Chemical Society of Japan. 81:1230-1240
In order to investigate static quantum isotope effects on the stability of proton-transferred structures, we defined an effective quantal potential energy hypersurface (EQPES), which includes mass-...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c631b0f6b8acd0ca2f3b29cab4f48c84
https://doi.org/10.1246/bcsj.81.1230
https://doi.org/10.1246/bcsj.81.1230
Autor:
Fabio Pichierri
Publikováno v:
MATERIALS TRANSACTIONS. 49:2437-2440
Using density functional theory calculations we have investigated the geometries and electronic structures of a series of neutral alkaline earth auride clusters with chemical formula Au 4 M, with M = Mg, Ca, Sr, and Ba. These clusters are formally ma
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2e05b9db950a20dc2f84f3d17402f143
https://doi.org/10.2320/matertrans.mb200803
https://doi.org/10.2320/matertrans.mb200803