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在“
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”中,
命中:
2,183
条,耗时:0.0419791 秒
在所有数据库中总计命中:
10,544
条
1.
Macrocycles for the complexation of radiocesium: a concise review of crystallographic and
computational
studies
作者:
Fabio Pichierri
关键词:
137Cs
;
Alkali metal ions
;
Extraction of radionuclides
;
Molecular structure
;
Environmental
computational
chemistry
刊名:Journal of Radioanalytical and Nuclear
Chemistry
出版年:2017
2.
Structures and mechanisms in chemical reactions: George A. Olah’s life-long search of
chemistry
作者:
Istvan Hargittai
关键词:
George A. Olah
;
Carbocations
;
Superacids
;
Hydrocarbon
chemistry
;
Reaction mechanism
;
Methanol economy
刊名:Structural
Chemistry
出版年:2017
3.
Identifying known unknowns using the US EPA’s CompTox
Chemistry
Dashboard
作者:
Andrew D. McEachran
;
Jon R. Sobus…
关键词:
Non
;
targeted analysis
;
Suspect screening
;
DSSTox
;
High
;
resolution mass spectrometry
刊名:Analytical and Bioanalytical
Chemistry
出版年:2017
4.
Molecular triskelions: structure and bonding in the perhalogenated analogues of boric acid, X
3
BO
3
(X=F, Cl, Br, I)
作者:
Fabio Pichierri
关键词:
Boron
chemistry
;
Halogen bonding
;
Computational
prediction
;
Quantum
chemistry
;
DFT
刊名:Structural
Chemistry
出版年:2017
5.
The computation of radial integrals with nonclassical quadratures for quantum
chemistry
and other applications
作者:
Bernie D. Shizgal
;
Nicholas Ho
;
Xingwei Yang
关键词:
Radial integrals
;
Quadratures
;
Mappings
;
Gauss–Maxwell quadrature
刊名:Journal of Mathematical
Chemistry
出版年:2017
6.
Large Eddy Simulation of Swirled Spray Flame Using Detailed and Tabulated Chemical Descriptions
作者:
B. Franzelli
;
A. Vié
;
M. Boileau
;
B. Fiorina…
关键词:
Swirled flames
;
Spray flames
;
Detailed
chemistry
;
Tabulated
chemistry
;
Large eddy simulation
刊名:Flow, Turbulence and Combustion
出版年:2017
7.
A Novel Approach for Efficient Storage and Retrieval of Tabulated
Chemistry
in Reactive Flow Simulations
关键词:
Memory management
;
Tabulated
chemistry
;
Flamelet
;
CFD
;
Polynomial
刊名:Lecture Notes in Computer Science
出版年:2017
8.
Diagnostics in
computational
organic
chemistry
作者:
Grant Fisher
关键词:
Computational
organic
chemistry
;
Pericyclic reactions
;
Approximations
;
Models
;
Computational
diagnostics
;
Benchmarking
刊名:Foundations of
Chemistry
出版年:2016
9.
A conceptual DFT study of the molecular properties of glycating carbonyl compounds
作者:
Juan Frau
;
Daniel Glossman-Mitnik
关键词:
Computational
chemistry
;
Molecular modeling
;
Glycating carbonyl compounds
;
Maillard reaction
;
Conceptual DFT
;
Chemical reactivity theory
刊名:
Chemistry
Central Journal
出版年:2017
10.
Enhanced Inhibition of the Corrosion of Metallic Copper Exposed in Sulphuric Acid Through the Synergistic Interaction of Cysteine and Alanine: Electrochemical and
Computational
Studies
作者:
Mathew Kuruvilla
;
Anupama R. Prasad
;
Sam John…
关键词:
Copper
;
Amino acids
;
EIS
;
Polarization
;
Weight loss
刊名:Journal of Bio- and Tribo-Corrosion
出版年:2017
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