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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, X₃BO₃ (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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