Zobrazeno 1 - 10
of 22
pro vyhledávání: '"André G. H. Barbosa"'
Publikováno v:
Química Nova, Vol 45, Iss 9, Pp 1177-1181 (2022)
This note has the purpose of calling the attention of the chemist to some aspects of the process of translating chemical terms onto the Portuguese language. A quick inspection on the chemistry literature in Portuguese shows a certain number of inadeq
Externí odkaz:
https://doaj.org/article/1103ac61256647d2800a82f453fe990b
Autor:
João G. S. Monteiro, Douglas C. G. Neves, Arthur C. P. G. Ventura, Eric B. Lindgren, Gustavo N. Oliveira, Felipe P. Fleming, Anderson R. dos Santos, André G. H. Barbosa
Publikováno v:
The Journal of chemical physics. 157(21)
In this work, the pressure- and temperature-dependent reaction rate constants for the hydrogen abstraction and addition of hydroxyl radicals to the unsaturated cyclopentene were studied. Geometries and vibrational frequencies of reactants, products,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c176d4350e7a66d5e23d618203796efb
https://pubmed.ncbi.nlm.nih.gov/36511526
https://pubmed.ncbi.nlm.nih.gov/36511526
Autor:
André G. H. Barbosa, João G. S. Monteiro, Anderson Rouge Dos Santos, Eric B. Lindgren, Felipe P. Fleming
Publikováno v:
Fuel. 303:121205
The detailed understanding of the combustion process differences between saturated and unsaturated hydrocarbons is of paramount importance for the rational design of more efficient fuel blends. In this work, extensive ReaxFF molecular dynamics simula
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::72c7f6f064620cdcbef83cd02b380f6e
https://doi.org/10.1016/j.fuel.2021.121205
https://doi.org/10.1016/j.fuel.2021.121205
Publikováno v:
Chemical Physics. 479:81-90
In this work we show how the VSCF method may be successfully used to describe all fundamental vibrational transitions of several isotopologs of water dimer. By expressing the normal mode displacements in terms of appropriate delocalized internal coor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e5416504c8f3b43bb5895e1864d07c66
https://doi.org/10.1016/j.chemphys.2016.09.027
https://doi.org/10.1016/j.chemphys.2016.09.027
Autor:
Pierre M. Esteves, João G. S. Monteiro, Felipe P. Fleming, André M. Henriques, André G. H. Barbosa
Publikováno v:
Theoretical Chemistry Accounts. 137
The intrinsically elusive concepts of electronic “delocalization” and “chemical resonance” are briefly reviewed emphasizing their connection with Spin-Coupled (SC) descriptions of electronic structure. Multiconfiguration Spin-Coupled (MC-SC)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::306f637f0d4e337fa7b2f8ea9ac84222
https://doi.org/10.1007/s00214-017-2193-9
https://doi.org/10.1007/s00214-017-2193-9
Autor:
Rodrigo Mello Menezes, Roberto Sousa Furtado, André M. Henriques, Felipe P. Fleming, André G. H. Barbosa, Pedro Henrique Gonçalves Neves, Anderson Rouge Dos Santos, João G. S. Monteiro
Publikováno v:
The journal of physical chemistry. A. 122(2)
N-Heptane and 2,2,4-trimethylpentane (isooctane) are the key species in the modeling of ignition of hydrocarbon-based fuel formulations. Isooctane is knock-resistant whereas n-heptane is a very knock-prone hydrocarbon. It has been suggested that inte
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a9996cfee7d6a13df6fd2c117944dbf1
https://pubmed.ncbi.nlm.nih.gov/29257685
https://pubmed.ncbi.nlm.nih.gov/29257685
Publikováno v:
The Journal of Physical Chemistry A. 115:12259-12270
A thorough analysis of the electronic structure and thermodynamic aspects of Grignard reagents and its associated equilibrium composition in ethereal solutions is performed. Considering methylmagnesium halides containing fluorine, chlorine, and bromi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9c2ceb9e0dc980a69f9da2e555c40c54
https://doi.org/10.1021/jp202762p
https://doi.org/10.1021/jp202762p
Publikováno v:
Theoretical Chemistry Accounts. 122:51-66
In this paper, we present an alternative picture for the electronic structure of dihalogen molecules and for the physical origin of the “charge-shift bonding” effect. Absolute energies, binding energies, quadrupole moments and harmonic frequencie
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::986606aaaaeb5cbb93cd47c17d913d61
https://doi.org/10.1007/s00214-008-0484-x
https://doi.org/10.1007/s00214-008-0484-x
Publikováno v:
Carbohydrate Research. 340:2171-2184
An ab initio conformational study of the α- and β-glycosidic C1–O1 bonds has been carried out on the axial and equatorial forms of 2-methoxytetrahydropyran (2-MTHP) at the HF/6-31G(d,p) and GVB-PP/6-31G(d,p) levels of calculation. Six conformers
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e3fddab9454fc97d162814b6dc092276
https://doi.org/10.1016/j.carres.2005.07.001
https://doi.org/10.1016/j.carres.2005.07.001
Publikováno v:
International Journal of Quantum Chemistry. 99:317-324
As pointed out a long time ago by Hylleraas, Eckhart, Coulson, Shull, and Lowdin, the Hartree–Fock model does not provide the lower-energy wave function expressed as a single orbital product. Valence bond-like wave functions, with one configuration
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::27aa79cdfd164f37909bc8a5d501603c
https://doi.org/10.1002/qua.10866
https://doi.org/10.1002/qua.10866