Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Matthew R Kennedy"'
Autor:
Matthias T Buhmann, Nicole Poulsen, Jennifer Klemm, Matthew R Kennedy, C David Sherrill, Nils Kröger
Publikováno v:
PLoS ONE, Vol 9, Iss 11, p e110369 (2014)
Diatoms are single-celled eukaryotic microalgae that are ubiquitously found in almost all aquatic ecosystems, and are characterized by their intricately structured SiO2 (silica)-based cell walls. Diatoms with a benthic life style are capable of attac
Externí odkaz:
https://doaj.org/article/d8d9bb861bde4a2185d471d6ffe07189
Publikováno v:
The Journal of Physical Chemistry A. 119:403-409
Density functional theory (DFT) has been applied to the proposed rate-limiting step of the hydrolytic kinetic resolution (HKR) of terminal epoxides as catalyzed by Co-salen-X (X = counterion) in order to resolve questions surrounding the mechanism. T
Publikováno v:
Molecular Physics. 112:844-852
We adapt an algorithm for singles and doubles coupled cluster (CCSD) that uses density fitting or Cholesky decomposition (CD) in the construction and contraction of all electron repulsion integrals (ERIs) for use on heterogeneous compute nodes consis
Autor:
Matthew R. Kennedy, Michael S. Marshall, Benjamin P. Roberts, Xiao He, C. David Sherrill, Mark L. Benson, Bing Wang, Kenneth M. Merz, John C. Faver
Publikováno v:
Journal of Chemical Theory and Computation. 7:790-797
A largely unsolved problem in computational biochemistry is the accurate prediction of binding affinities of small ligands to protein receptors. We present a detailed analysis of the systematic and random errors present in computational methods throu
Autor:
Ryan C. Fortenberry, Ashley Ringer McDonald, Matthew R. Kennedy, Tricia D. Shepherd, C. David Sherrill
Publikováno v:
The Promise of Chemical Education: Addressing our Students’ Needs ISBN: 9780841230927
The Promise of Chemical Education: Addressing our Students’ Needs
The Promise of Chemical Education: Addressing our Students’ Needs
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bacd9f6f83791263ff5de44b46ad9d40
https://doi.org/10.1021/bk-2015-1193.ch007
https://doi.org/10.1021/bk-2015-1193.ch007
Publikováno v:
The journal of physical chemistry. A. 116(48)
π-π interactions are integral to many areas of chemistry, biochemistry, and materials science. Here we use electronic structure theory to analyze how π-π interactions change as the π-systems are curved in model complexes based on coronene and co
Autor:
Matthew R Kennedy, David Umphress
Today's systems are increasingly threatened by unanticipated change arising from volatility in user requirements, Information Technology (IT) refresh rates, and responses to security vulnerabilities. With the rapidly changing world of IT, long static
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ee68013615a519681d9bc762011eda88
https://doi.org/10.21236/ada552196
https://doi.org/10.21236/ada552196
Autor:
C. David Sherrill, Nils Kröger, Matthew R. Kennedy, Nicole Poulsen, Matthias T. Buhmann, Jennifer Klemm
Publikováno v:
PLoS ONE
PLoS ONE, Vol 9, Iss 11, p e110369 (2014)
PLoS ONE, Vol 9, Iss 11, p e110369 (2014)
Diatoms are single-celled eukaryotic microalgae that are ubiquitously found in almost all aquatic ecosystems, and are characterized by their intricately structured SiO2 (silica)-based cell walls. Diatoms with a benthic life style are capable of attac
Autor:
Rafał Podeszwa, Matthew R. Kennedy, A. Eugene DePrince, C. David Sherrill, Ashley Ringer McDonald, Michael S. Marshall
Publikováno v:
The Journal of Chemical Physics. 140:121104
Coupled-cluster theory including single, double, and perturbative triple excitations [CCSD(T)] has been applied to trimers that appear in crystalline benzene in order to resolve discrepancies in the literature about the magnitude of non-additive thre