Results 71 to 80 of about 546,805 (215)

Direct Experimental Evidence for Differing Reactivity Alterations of Minerals following Irradiation: The Case of Calcite and Quartz [PDF]

, 2015
Concrete, a mixture formed by mixing cement, water, and fine and coarse mineral aggregates is used in the construction of nuclear power plants (NPPs), e.g., to construct the reactor cavity concrete that encases the reactor pressure vessel, etc.
Bauchy, Mathieu, Field, Kevin G., Kumar, Aditya, Pape, Yann Le, Pignatelli, Isabella, Sant, Gaurav, Wang, Bu, Yu, Yingtian   +7 more
core   +3 more sources

Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs

Molecules, 2019
A well-behaved model chemistry previously validated for the study of the chemical reactivity of peptides was considered for the calculation of the molecular properties and structures of the Papuamide family of marine peptides.
Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

The unique chemical reactivity of a graphene nanoribbon's zigzag edge [PDF]

, 2007
The zigzag edge of a graphene nanoribbon possesses a unique electronic state that is near the Fermi level and localized at the edge carbon atoms. We investigate the chemical reactivity of these zigzag edge sites by examining their reaction energetics ...
Bobby G. Sumpter, De-en Jiang, Herring C., Sheng Dai   +3 more
core   +2 more sources

Topological invariants for the line graphs of some classes of graphs

Open Chemistry, 2019
Graph theory plays important roles in the fields of electronic and electrical engineering. For example, it is critical in signal processing, networking, communication theory, and many other important topics.
Zhou Xiaoqing, Habib Mustafa, Zia Tariq Javeed, Naseem Asim, Hanif Anila, Ye Ansheng   +5 more
doaj   +1 more source

Prediction of monomer reactivity in radical copolymerizations from transition state quantum chemical descriptors

Polímeros, 2013
In comparison with the Q-e scheme, the Revised Patterns Scheme: the U, V Version (the U-V scheme) has greatly improved both its accessibility and its accuracy in interpreting and predicting the reactivity of a monomer in free-radical copolymerizations ...
Zhengde Tan, Jiyong Deng, Shihua Zhang, Xinliang Yu   +3 more
doaj   +1 more source

BALY'S THEORY OF CHEMICAL REACTION AND REACTIVITY.¹ [PDF]

Journal of the American Chemical Society, 1916
n ...
openaire   +1 more source

Chemical dynamics [PDF]

, 1968
CHEMICAL EDUCATION is changing rapidly, not only because of the explosive growth of knowledge but also because the new knowledge has stimulated reformulation of working principles in the science.
Dence, Joseph B., Gray, Harry B., Hammond, George S.   +2 more
core  

Nitrosyl-heme and anion-arene complexes: structure, reactivity and spectroscopy [PDF]

, 2015
Two topics are selected and illustrated to exemplify (i) a biological and (ii) an organic ionic intermediate. The reactivity behavior of NO adducts with ferric and ferrous hemes has shown remarkable similarities when examined in the gas phase ...
CHIAVARINO, Barbara, CRESTONI, Maria Elisa, FORNARINI, Simonetta   +2 more
core   +1 more source

Quantitative representation of reactivity, selectivity and site activation concepts in organic chemistry [PDF]

, 2004
Indexación: ScieloReactivity, selectivity and site activation are classical concepts in chemistry which are amenable to quantitative representation, in terms of static global, local and non local density response functions.
Contreras, Renato R., Parra-Mouche, Julia, Pérez, Patricia   +2 more
core  

Quantum dynamics and spectroscopy of ab initio liquid water: the interplay of nuclear and electronic quantum effects

, 2017
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes.
Markland, Thomas E., Marsalek, Ondrej
core   +2 more sources