Zobrazeno 1 - 10
of 102
pro vyhledávání: '"Mark E. Eberhart"'
Publikováno v:
Molecules, Vol 28, Iss 4, p 1746 (2023)
The nascent field of computationally aided molecular design will be built around the ability to make computation useful to synthetic chemists who draw on their empirically based chemical intuition to synthesize new and useful molecules. This fact pos
Externí odkaz:
https://doaj.org/article/2a17c83ed5b247a2b3f378e42f4103c2
Publikováno v:
Molecules, Vol 26, Iss 17, p 5396 (2021)
For the better part of a century researchers across disciplines have sought to explain the crystallography of the elemental transition metals: hexagonal close packed, body centered cubic, and face centered cubic in a form similar to that used to rati
Externí odkaz:
https://doaj.org/article/b83969be560845fb91302559e198e947
Autor:
Ricardo Almada-Monter, Omar A. Álvarez-Gonzaga, James S.M. Anderson, Paul W. Ayers, José E. Barquera-Lozada, Yoshio Barrera, Giovanna Bruno, Pablo Carpio-Martínez, Julia Contreras-García, Fernando Cortés-Guzmán, Aurora Costales, Emiliano Dorantes-Hernández, Mark E. Eberhart, Alberto Fernández-Alarcón, Evelio Francisco, Marco Antonio Garcia-Revilla, Carlo Gatti, Rosa M. Gómez-Espinosa, José M. Guevara-Vela, Jesús Hernández-Trujillo, Jesús Jara-Cortés, Samantha Jenkins, Laurent Joubert, Airi Kawasaki, Steven R. Kirk, Bruno Landeros-Rivera, Chérif F. Matta, Héctor D. Morales-Rodríguez, Amanda Morgenstern, Aldo de Jesús Mortera-Carbonell, Xing Nie, Eduardo Orozco-Valdespino, Ángel Martín Pendás, David I. Ramírez-Palma, Tomás Rocha-Rinza, Juan I. Rodríguez, Shant Shahbazian, David C. Thompson, Vincent Tognetti, Ismael Vargas-Rodríguez, Timothy R. Wilson, Tianlv Xu, Yong Yang
Publikováno v:
Advances in Quantum Chemical Topology Beyond QTAIM ISBN: 9780323908917
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8a6a5fbceb6d5d85ceacaebaa187cc9c
https://doi.org/10.1016/b978-0-323-90891-7.09992-8
https://doi.org/10.1016/b978-0-323-90891-7.09992-8
Autor:
Timothy R. Wilson, Mark E. Eberhart
Publikováno v:
Advances in Quantum Chemical Topology Beyond QTAIM ISBN: 9780323908917
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::234857b91055643dc0f02cde8d390b80
https://doi.org/10.1016/b978-0-323-90891-7.00007-4
https://doi.org/10.1016/b978-0-323-90891-7.00007-4
Publikováno v:
Journal of chemical theory and computation, vol 19, iss 3
Enzymes host active sites inside protein macromolecules, which have diverse, often incredibly complex, and atom-expensive structures. It is an outstanding question what the role of these expensive scaffolds might be in enzymatic catalysis. Answering
Publikováno v:
ChemPhysChem. 20:3289-3305
Our curiosity-driven desire to "see" chemical bonds dates back at least one-hundred years, perhaps to antiquity. Sweeping improvements in the accuracy of measured and predicted electron charge densities, alongside our largely bondcentric understandin
Publikováno v:
SSRN Electronic Journal.
Normally tough structural materials may fail catastrophically when contaminated with even minuscule quantities of ubiquitous elements such as sulfur, phosphorus or hydrogen. These so called embrittling elements exert their influence at the tip of ato
Publikováno v:
The Journal of Physical Chemistry A. 121:4341-4351
Predicting chemical reactivity is a major goal of chemistry. Toward this end, atom condensed Fukui functions of conceptual density functional theory have been used to predict which atom is most likely to undergo electrophilic or nucleophilic attack,
Autor:
Mark E. Eberhart
Publikováno v:
Structural Chemistry. 28:1409-1417
In the traditional view, covalently bound materials differ in a fundamental way from metallic substances. Though both are built from more basic units that are, in turn, constructed from a small number of atoms, for these two materials classes the nat
Publikováno v:
ISIJ International. 57:1847-1850