Zobrazeno 1 - 10
of 18
pro vyhledávání: '"Gabriel U. Gamboa"'
Autor:
Gerald Geudtner, José M. Vásquez-Pérez, Patrizia Calaminici, Gabriel U. Gamboa, Andreas M. Köster, Daniel Mejía-Rodríguez, Aurelio Alvarez-Ibarra
Publikováno v:
The Journal of Physical Chemistry Letters. 6:4646-4652
The influence of spin multiplicity on the melting of the Na55(+) cluster has been investigated by means of all-electron Kohn-Sham Born-Oppenheimer molecular dynamics simulations. On the basis of the quantitative agreement between the experimental and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::78b2e095746c79924ad491f4fe378f56
https://doi.org/10.1021/acs.jpclett.5b01983
https://doi.org/10.1021/acs.jpclett.5b01983
Publikováno v:
Journal of the Mexican Chemical Society. 56
A new method for pressure control in first-principle molecular dynamics simulations for finite systems is presented. The extended Lagrangian methodology is applied to generate the equations of motion and the system’s volume is obtained by a purely
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2e12babb9f51b90a2ca2f9f8fffd8bc1
https://doi.org/10.29356/jmcs.v56i3.291
https://doi.org/10.29356/jmcs.v56i3.291
Autor:
Victor-Daniel Domı́nguez-Soria, Annick Goursot, Patrizia Calaminici, Dennis R. SalahubD.R. Salahub, Roberto Flores-Moreno, Aurelio Alvarez-Ibarra, Gabriel U. Gamboa, Gerald Geudtner, Domingo Cruz-Olvera, Bernardo Zuniga-Gutierrez, Daniel Mejía-Rodríguez, AndreasM. Köster
Publikováno v:
Handbook of Computational Chemistry ISBN: 9789400761698
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9e4b1a10aa26b3d7dd606960607db2ce
https://doi.org/10.1007/978-3-319-27282-5_16
https://doi.org/10.1007/978-3-319-27282-5_16
Publikováno v:
The Journal of Physical Chemistry A. 118:8345-8350
We have investigated the gas-phase reactivity of silver clusters with ethanethiol in a fast-flow tube reactor. The primary cluster products observed in this reaction are AgnSH(-) and AgnSH2(-), indicating C-S bond activation, together with interestin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b89997f43ed029c15a7f8c45a0b206a1
https://doi.org/10.1021/jp501164g
https://doi.org/10.1021/jp501164g
Autor:
Arthur C. Reber, Gabriel U. Gamboa, A. W. Castleman, J. Ulises Reveles, Jordan C. Smith, Shiv N. Khanna, Zhixun Luo
Publikováno v:
Journal of the American Chemical Society. 134:18973-18978
Spin accommodation is demonstrated to play a determining role in the reactivity of silver cluster anions with oxygen. Odd-electron silver clusters are found to be especially reactive, while the anionic 13-atom cluster exhibits unexpected stability ag
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e553be44bae653d2acf50cdf8bf14b8d
https://doi.org/10.1021/ja303268w
https://doi.org/10.1021/ja303268w
Publikováno v:
International Journal of Quantum Chemistry. 110:2172-2178
The temperature dependency of the vibrational molecular heat capacity of the copper dimer is calculated from classical Born-Oppenheimer molecular dynamics (BOMD) simulations employing four different thermostats. The resulting heat capacity curves are
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::defd88b8462b1e5d22379205fe6e7fe6
https://doi.org/10.1002/qua.22518
https://doi.org/10.1002/qua.22518
Publikováno v:
AIP Conference Proceedings; 11/29/2007, Vol. 963 Issue 1, p207-211, 5p, 1 Diagram, 2 Graphs
Autor:
Patrizia Calaminici, Andreas M. Köster, Gabriel U. Gamboa Martinez, George Maroulis, Theodore E. Simos
Publikováno v:
AIP Conference Proceedings.
In this contribution we report first‐principle all‐electron density functional theory (DFT) calculations on small sodium clusters with less than 10 atoms employing the linear combination of Gaussian type orbital DFT program deMon2k. Born‐Oppenh
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2631bfec9687593279beaec256445b19
https://doi.org/10.1063/1.2827005
https://doi.org/10.1063/1.2827005
Publikováno v:
Journal of Physics: Conference Series. 438:012002
Theoretical studies have been carried out to investigate the unusual reactivity of Ag+15 cations with oxygen. Our previous work has shown that the reactivity of free metal clusters with oxygen entails a spin excitation that causes reduced reactivity
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::67522cbc634768890ac5ed4cd231de62
https://doi.org/10.1088/1742-6596/438/1/012002
https://doi.org/10.1088/1742-6596/438/1/012002
Publikováno v:
New Journal of Chemistry. 37:3928
Theoretical studies on the atomic and electronic structure of Agn−,0,+ clusters containing up to 15 atoms have been carried out using a gradient corrected density functional formalism. Our studies indicate that the atomic structures of the clusters
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4f28fdbd2a44d05e6ef1a2e1c658724b
https://doi.org/10.1039/c3nj01075a
https://doi.org/10.1039/c3nj01075a