Zobrazeno 1 - 10
of 93
pro vyhledávání: '"Douglas J. Doren"'
Autor:
Stavros Caratzoulas, Glen R. Jenness, Douglas J. Doren, Raul F. Lobo, Efterpi S. Vasiliadou, T. Salavati-fard
Publikováno v:
ACS Catalysis. 9:701-715
We present evidence from kinetic studies and electronic structure calculations that monoclinic ZrO2 and HfO2 can catalyze Diels–Alder [4 + 2] cycloaddition between furan and methyl acrylate. The two oxides present the same apparent activation energ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bb624c77cbec553c1108544072a2b247
https://doi.org/10.1021/acscatal.8b03664
https://doi.org/10.1021/acscatal.8b03664
Publikováno v:
Chemical Physics. :118-124
Dehydration of the cycloadduct produced from the Diels-Alder reaction between 2,5-dimethylfuran and maleic anhydride to 3,6-dimethylphthalic anhydride exemplifies an important step in producing platform chemicals from biomass. The mechanisms of dehyd
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8e0603ffaca253efe78697bc8c6f78dc
https://doi.org/10.1016/j.chemphys.2017.01.010
https://doi.org/10.1016/j.chemphys.2017.01.010
Publikováno v:
ACS Catalysis. 7:2240-2246
Diels–Alder (DA) reactions of furans yield oxanorbornene derivatives which can be converted to a variety of molecules, ranging from molecules of biological interest to naturally occurring organic compounds, and to aromatics via dehydration, a promi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::04ebefccafe78e24ba8df5eb5383c22b
https://doi.org/10.1021/acscatal.6b02682
https://doi.org/10.1021/acscatal.6b02682
Publikováno v:
The Journal of Physical Chemistry A. 119:9834-9843
Density functional theory electronic structure calculations were used to explore the mechanism for the Diels-Alder reaction between 2,5-dimethylfuran and maleic anhydride (MA). Reaction paths are reported for uncatalyzed and Lewis and Brønsted acid-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c29c536056982fef066562ffdf69b774
https://doi.org/10.1021/acs.jpca.5b05060
https://doi.org/10.1021/acs.jpca.5b05060
Quantum mechanical estimation of Abraham hydrogen bond parameters using 1:1 donor-acceptor complexes
Publikováno v:
Journal of Physical Organic Chemistry. 27:783-793
Hydrogen bond donor strength () and acceptor strength () have been successfully used in models of many environmental and chemical systems, and a number of computational methods have been developed to predict them. In this work, a quantum chemical Mol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::00d5be209782eb4c6d34267c36ff0a38
https://doi.org/10.1002/poc.3337
https://doi.org/10.1002/poc.3337
Publikováno v:
The Journal of Physical Chemistry A. 116:1030-1040
The structures of positively and negatively charged clusters of sulfuric acid with ammonia and/or dimethylamine ((CH(3))(2)NH or DMA) are investigated using a combination of Monte Carlo configuration sampling, semiempirical calculations, and density
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3f6e74d927dc67c90abc7e776702fe42
https://doi.org/10.1021/jp210127w
https://doi.org/10.1021/jp210127w
Publikováno v:
Chemistry - A European Journal. 17:12417-12428
This report describes a detailed structural, electronic, and catalytic characterization of zinc gallium oxonitride photocatalysts with a spinel crystal structure. The bandgap decreases to less than 3 eV with increasing nitrogen content (3 wt%) and th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::897325aeb662cfa780ece1bbd3b5ce22
https://doi.org/10.1002/chem.201101196
https://doi.org/10.1002/chem.201101196
Autor:
Trilce Estrada, Douglas J. Doren, Charles L. Brooks, Michela Taufer, Roger S. Armen, Obaidur Rahaman
Publikováno v:
Journal of Chemical Information and Modeling. 51:2047-2065
The performance of several two-step scoring approaches for molecular docking were assessed for their ability to predict binding geometries and free energies. Two new scoring functions designed for “step 2 discrimination” were proposed and compare
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2eff7aa5b54eec93a3e0f69a600ec76f
https://doi.org/10.1021/ci1003009
https://doi.org/10.1021/ci1003009
Publikováno v:
The Journal of Physical Chemistry B. 115:249-261
Tautomerization of amino acids between the neutral form (NF) and the zwitterionic form (ZW) in water has been extensively studied, often using glycine as a model to understand this fundamental process. In spite of many advanced studies, the tautomeri
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1431e766fa29baaf160eba649a8d5b61
https://doi.org/10.1021/jp108642r
https://doi.org/10.1021/jp108642r
Autor:
Liu Yang, Douglas J. Doren
Publikováno v:
The Journal of Physical Chemistry C. 114:20016-20021
First-principles electronic structure calculations of styrene lines on H-covered Si(100) show that phenyl ring orientations at chain ends are fluxional, favoring structures with the terminal ring a...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e840de162fd68e0426ca3e3f59531765
https://doi.org/10.1021/jp105311r
https://doi.org/10.1021/jp105311r