Zobrazeno 1 - 10
of 139
pro vyhledávání: '"J. Ulises Reveles"'
Autor:
Michael A. Hewitt, J. Ulises Reveles, Julia Laskin, Erin S. Baker, Marshall R. Ligare, Brian H. Clowers, Kelsey A. Morrison, Grant E. Johnson, Heriberto Hernandez, Niranjan Govind
Publikováno v:
The Journal of Physical Chemistry Letters. 12:2502-2508
We employ ion mobility spectrometry and density functional theory to determine the structure of Au7(PPh3)7H52+ (PPh3 = triphenylphosphine), which was recently identified by high mass resolution mas...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::355aff467bba9a40a37d1be8d7c87c27
https://doi.org/10.1021/acs.jpclett.0c03664
https://doi.org/10.1021/acs.jpclett.0c03664
Publikováno v:
The Journal of Physical Chemistry C. 123:24899-24911
Understanding the factors underlying the formation, reactivity, and stability of ligated gold clusters is necessary for directing the synthesis of atomically precise clusters with tailored properti...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4966973344a9c10fb686ee798abca9fd
https://doi.org/10.1021/acs.jpcc.9b06597
https://doi.org/10.1021/acs.jpcc.9b06597
Autor:
Marshall R, Ligare, Kelsey A, Morrison, Michael A, Hewitt, J Ulises, Reveles, Niranjan, Govind, Heriberto, Hernandez, Erin S, Baker, Brian H, Clowers, Julia, Laskin, Grant E, Johnson
Publikováno v:
The journal of physical chemistry letters. 12(10)
We employ ion mobility spectrometry and density functional theory to determine the structure of Au
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::60bc59d51f2f80dab7b53eda6b5d646a
https://pubmed.ncbi.nlm.nih.gov/33667097
https://pubmed.ncbi.nlm.nih.gov/33667097
Publikováno v:
Chemical Physics Letters. 685:198-204
Exohedral reactivity of endohedral fullerenes has aroused a significant interest because of its potential applications. The present letter examines the effect of an entrapped single water molecule on the reactivity of C60. We study the thermodynamics
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::721d4a2da819e7308d83f8b2776cb97c
https://doi.org/10.1016/j.cplett.2017.07.062
https://doi.org/10.1016/j.cplett.2017.07.062
Publikováno v:
The Journal of Physical Chemistry A. 121:3486-3493
We present a density functional study on the structural and electronic properties of ZnS bubble clusters, specifically, hollow cages whose spontaneous formation was previously observed in classical molecular dynamics simulations by Spano et al. [J. P
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::455fd7274ee6d71e8c3f7101df30b3c9
https://doi.org/10.1021/acs.jpca.6b12172
https://doi.org/10.1021/acs.jpca.6b12172
Publikováno v:
The Journal of Physical Chemistry C. 120:26083-26092
A theoretical study on the geometric and electronic structure of C60 and Sc3N@C80 absorbed on pristine graphene nanoflakes (GNFs) is presented. C60 is found to adsorb in two nearly degenerate configurations: with a pentagon facing the GNF, which is t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4e426193efd38348b745a9a05f5d17da
https://doi.org/10.1021/acs.jpcc.6b07405
https://doi.org/10.1021/acs.jpcc.6b07405
Publikováno v:
Physical Chemistry Chemical Physics. 18:28606-28616
We report a detailed experimental and theoretical study of the gas phase reactivity of Au+ with CO, O2, N2 and their mixtures in the presence of a trace amount of water impurity. The gold cation is found to strongly interact with CO and H2O molecules
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1919be79f87258ee678c687598e4624c
https://doi.org/10.1039/c6cp05431e
https://doi.org/10.1039/c6cp05431e
Publikováno v:
The journal of physical chemistry. A. 121(18)
We present a density functional study on the structural and electronic properties of ZnS bubble clusters, specifically, hollow cages whose spontaneous formation was previously observed in classical molecular dynamics simulations by Spano et al. [J. P
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::ec41e0916de14cf51f0894f2b5aae2ef
https://pubmed.ncbi.nlm.nih.gov/28418252
https://pubmed.ncbi.nlm.nih.gov/28418252
Publikováno v:
Challenges and Advances in Computational Chemistry and Physics ISBN: 9783319489162
The binary clusters of transition metal atoms form an interesting platform for studying the effects of shape, size, chemical compositions, and ordering on its magnetic properties. Notably, mixed clusters often show higher magnetic moments compared to
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4da77544bfffe8b5e6a5048a8baf4fee
https://doi.org/10.1007/978-3-319-48918-6_8
https://doi.org/10.1007/978-3-319-48918-6_8
Publikováno v:
Chemical Physics Letters. 583:97-102
First principles electronic structure calculations guided by energetic and magnetic principles of stability are conducted to predict and investigate a series of yttrium doped alkali clusters with a compact icosahedral structure and a large spin magne
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::234bc2dca31a2c6e88073ddb4116b2f3
https://doi.org/10.1016/j.cplett.2013.07.062
https://doi.org/10.1016/j.cplett.2013.07.062