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  • × International Journal of Molecular Science
  • × DFT calculations
 全选  【符合条件的数据共：9条】

1 Towards Understanding the Decomposition/Isomerism Channels of Stratospheric Bromine Species: Ab Initio and Quantum Topology Study [期刊论文]

来源：International Journal of Molecular Sciences , 2015

作者:Saadullah G. Aziz;Abdulrahman O. Alyoubi;Shaaban A. Elroby;等

关键词:bromine bonds;quantum topology;...

使用许可:CC BY

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2 Theoretical and Experimental Spectroscopic Analysis of Cyano-Substituted Styrylpyridine Compounds [期刊论文]

来源：International Journal of Molecular Sciences , 2013

作者:Maria Eugenia Castro;Maria Judith Percino;Victor M. Chapela;等

关键词:styrylpyridine compounds;DFT calculations;...

使用许可:CC BY

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3 Reconciling Experiment and Theory in the Use of Aryl-Extended Calix[4]pyrrole Receptors for the Experimental Quantification of Chloride–π Interactions in Solution [期刊论文]

来源：International Journal of Molecular Sciences , 2015

作者:Antonio BauzáDavid Quiñonero;Antonio Frontera;等

关键词:anion–π interaction;DFT calculations;...

使用许可:CC BY

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4 Intermolecular Interactions in Crystal Structures of Imatinib-Containing Compounds [期刊论文]

来源：International Journal of Molecular Sciences , 2020

作者:IvanE. Ushakov, AlexanderA. Korlyukov, AnnaV. Vologzhanina

关键词:API;DFT calculations;...

使用许可:Unknown

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5 Photochemical Properties and Stability of BODIPY Dyes [期刊论文]

来源：International Journal of Molecular Sciences , 2021

作者:Jaroslaw Piskorz;Szymon Bocian;Aleksander Smolarkiewicz-Wyczachowski;等

关键词:BODIPY;photodegradation;...

使用许可:Unknown

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6 4,6-Dichloro-5-Nitrobenzofuroxan: Different Polymorphisms and DFT Investigation of Its Reactivity with Nucleophiles [期刊论文]

来源：International Journal of Molecular Sciences , 2021

作者:Alexey Dobrynin;Alexander Burilov;Elena Chugunova;等

关键词:benzofuroxans;X-ray structures;...

使用许可:Unknown

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