Results 11 to 20 of about 971,618 (331)
Study of surfaces and interfaces using quantum chemistry techniques [PDF]
, 1979 There are a number of difficulties in elucidating the microscopic details of the electronic states at surfaces and interfaces. The first step should be to determine the structure at the surface or interface, but this is difficult experimentally even for ...
Goddard, William A., III, McGill, T. C.
core +1 more source
Six questions on topology in theoretical chemistry [PDF]
Computational and Theoretical Chemistry, 2015 The paper collects the answers of the authors to the following questions: 1. What is the significance of topological approach? 2. Can new chemical concepts be found by a topological approach? 3. What is the status of a chemical concept within a topological approach? 4. Should topological approaches provide measurable quantities? 5.
Ayers +49 more
openaire +8 more sources
Statistical Theory of Unimolecular Reactions and Intramolecular Dynamics [PDF]
, 1983 In the present lecture we review experimental and theoretical developments in the field of intramolecular dynamics during the past sixty years.
Marcus, R. A.
core +1 more source
The role of chemistry in the oscillating combustion of hydrocarbons : an experimental and theoretical study [PDF]
, 2020 The stable operation of low-temperature combustion processes is an open challenge, due to the presence of undesired deviations from steady-state conditions: among them, oscillatory behaviors have been raising significant interest.
Battin-Leclerc, Frédérique +7 more
core +2 more sources
Molecules, 2023 Comets are likely to contain various carbon oxide molecules potentially including C(O)OC and c-C2O2 on their surfaces and comae, as well as their silicon-substituted analogues possibly playing a role in the formation of interstellar dust grains.
Olivia A. Harwick, Ryan C. Fortenberry
doaj +1 more source
Promoted coke resistance of Ni by surface carbon for the dry reforming of methane
iScience, 2023 Summary: Dry reforming of methane (DRM) is an efficient process to transform methane and carbon dioxide to syngas. Nickel could show good catalytic activity for DRM, whereas the deactivation of nickel surfaces by the formation of inert carbon structures ...
Zhichao Guo, Shuyue Chen, Bo Yang
doaj
Two modified Zagreb indices for random structures
Main Group Metal Chemistry, 2021 Random structure plays an important role in the composition of compounds, and topological index is an important index to measure indirectly the properties of compounds.
Li Siman, Shi Li, Gao Wei
doaj +1 more source
C—C bond formation in the intramolecular Diels-Alder reaction of triene amides
Heliyon, 2018 The mechanism nature of the intramolecular Diels–Alder reaction has been performed; and thus, the changes of C—C bond forming/breaking along IRC are characterized in this study.
Abdelilah Benallou +2 more
doaj +1 more source