Zobrazeno 1 - 10
of 37
pro vyhledávání: '"Felipe A. Bulat"'
Publikováno v:
Computational and Theoretical Chemistry. 1199:113192
The site of the greatest electronic density of the highest occupied molecular orbital (HOMO) is often taken to be the location of the most energetic electrons in a molecule, and thus the most likely site for reaction with an electrophile. However we
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3387221b4854a158659f60598999d0ee
https://doi.org/10.1016/j.comptc.2021.113192
https://doi.org/10.1016/j.comptc.2021.113192
Publikováno v:
Finite Elements in Analysis and Design. 68:10-27
In this paper we describe a robust algorithm for three-dimensional boolean operations between boundary representation objects whose geometry is given by discrete (faceted) data. The algorithm presents a new approach for computing the intersection gra
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6a255c54238bbf3f7860a4575d76ed65
https://doi.org/10.1016/j.finel.2013.01.003
https://doi.org/10.1016/j.finel.2013.01.003
Publikováno v:
Computational and Theoretical Chemistry. 998:2-8
Many covalently-bonded atoms of Groups IV–VII have regions of positive electrostatic potential (σ-holes) opposite to the bonds, along their extensions. Through these positive regions, the atoms can interact highly directionally with negative sites
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3ab765c09a31df85ea4d1c9625ac315b
https://doi.org/10.1016/j.comptc.2012.06.007
https://doi.org/10.1016/j.comptc.2012.06.007
Publikováno v:
A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e58a68daa16075095d51fd7e31bde0a7
https://doi.org/10.1002/9781118431740.ch9
https://doi.org/10.1002/9781118431740.ch9
Autor:
James S. Burgess, Peter Politzer, Felipe A. Bulat, Laura Macaveiu, Bernard R. Matis, Jane S. Murray, Jeffrey W. Baldwin
Publikováno v:
The Journal of Physical Chemistry A. 116:8644-8652
We have investigated the use of the average local ionization energy, I[combining overline](S)(r), as a means for rapidly predicting the relative reactivities of different sites on two model graphene surfaces toward the successive addition of one, two
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7b3b1f6b62058231f9876072cb7a9969
https://doi.org/10.1021/jp3053604
https://doi.org/10.1021/jp3053604
Autor:
Jeffrey W. Baldwin, Jeremy T. Robinson, James S. Burgess, Bernard R. Matis, Brian H. Houston, F. Keith Perkins, Felipe A. Bulat
Publikováno v:
Carbon. 49:4420-4426
Graphene films grown by chemical vapor deposition on copper foils were hydrogenated using commercially viable methods. Parameters such as plasma power, plasma frequency, and sample temperature were varied to determine the maximum possible hydrogenati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f70892e3bb83e1f10e1066ab48c56ac2
https://doi.org/10.1016/j.carbon.2011.06.034
https://doi.org/10.1016/j.carbon.2011.06.034
Autor:
Felipe A. Bulat, Brian H. Houston, Harry J. Simpson, M Saniga, Larry A. Kraus, J. A. Bucaro, Saikat Dey, Angie Sarkissian
Publikováno v:
The Journal of the Acoustical Society of America. 129:2979-2990
This paper describes a high-order, finite-element-based, three-dimensional time-harmonic model for large-scale exterior structural-acoustics problems. It is applicable to both freefield and littoral environments. For the freefield case, the infinite
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2884a105f5f8189ae58be2b357497679
https://doi.org/10.1121/1.3569729
https://doi.org/10.1121/1.3569729
Publikováno v:
Journal of Chemical Theory and Computation. 7:377-384
Historically, two important approaches to the concept of electronegativity have been in terms of: (a) an atom in a molecule (e.g., Pauling) and (b) the chemical potential. An approximate form of the latter is now widely used for this purpose, althoug
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::98701a4950ae3a851c62ad0e0094b9fb
https://doi.org/10.1021/ct1006554
https://doi.org/10.1021/ct1006554
Autor:
Felipe A. Bulat, Alejandro Toro-Labbé, Soledad Gutiérrez-Oliva, José H. Zagal, Laurent Joubert, Carlo Adamo
Publikováno v:
Journal of Physical Chemistry A
Artículos CONICYT
CONICYT Chile
instacron:CONICYT
Artículos CONICYT
CONICYT Chile
instacron:CONICYT
Several molecular descriptors, based on topological approaches as well as on a more traditional orbital-based decomposition, have been used to asses relations with hydrogen bond strengths in a series of formic acid dimers and its sulfur derivatives.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bcefd7e146c2c0a1c1ca9fdab16a9624
https://doi.org/10.1021/jp057139m
https://doi.org/10.1021/jp057139m
Publikováno v:
JOURNAL OF PHYSICAL CHEMISTRY A
Artículos CONICYT
CONICYT Chile
instacron:CONICYT
Artículos CONICYT
CONICYT Chile
instacron:CONICYT
A comparison of the regional Fukui index evaluation within the frontier molecular orbital (FMO) Fukui functions is presented. The atoms-in-molecules (AIM) real space-based condensation scheme is compared against a basis set-based condensation scheme
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d9b36ee05f490f65d3786b9a6520547b
https://doi.org/10.1021/jp036416r
https://doi.org/10.1021/jp036416r