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Refinado por: Base de dados/Biblioteca: Springer Nature - Springer Journals All 2022 remover assunto: Technology remover
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PM6 study of free radical scavenging mechanisms of flavonoids: why does O–H bond dissociation enthalpy effectively represent free radical scavenging activity?
PM6 study of free radical scavenging mechanisms of flavonoids: why does O–H bond dissociation enthalpy effectively represent free radical scavenging activity?
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PM6 study of free radical scavenging mechanisms of flavonoids: why does O–H bond dissociation enthalpy effectively represent free radical scavenging activity?

Amić, Dragan ; Stepanić, Višnja ; Lučić, Bono ; Marković, Zoran ; Dimitrić Marković, Jasmina M.

Journal of molecular modeling, 2013-06, Vol.19 (6), p.2593-2603 [Periódico revisado por pares]

Berlin/Heidelberg: Springer-Verlag

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2
Theoretical study on the antioxidant properties of 2′-hydroxychalcones: H-atom vs. electron transfer mechanism
Theoretical study on the antioxidant properties of 2′-hydroxychalcones: H-atom vs. electron transfer mechanism
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Theoretical study on the antioxidant properties of 2′-hydroxychalcones: H-atom vs. electron transfer mechanism

Xue, Yunsheng ; Zheng, Youguang ; Zhang, Ling ; Wu, Wenya ; Yu, Ding ; Liu, Yi

Journal of molecular modeling, 2013-09, Vol.19 (9), p.3851-3862 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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3
Hybrid proton exchange membrane used in fuel cell with amino-functionalized metal–organic framework in sulfonated polyimide to construct efficient ion transport channel
Hybrid proton exchange membrane used in fuel cell with amino-functionalized metal–organic framework in sulfonated polyimide to construct efficient ion transport channel
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Hybrid proton exchange membrane used in fuel cell with amino-functionalized metal–organic framework in sulfonated polyimide to construct efficient ion transport channel

Yang, Jie ; Tong, Longzhi ; Alsubaie, Abdullah Saad ; Mahmoud, Khaled H. ; Guo, Yanyan ; Liu, Lei ; Guo, Li ; Sun, Zhihua ; Wang, Chao

Advanced composites and hybrid materials, 2022-06, Vol.5 (2), p.834-842

Cham: Springer International Publishing

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4
Proton transfer between sulfonic acids and various propylamines by density functional theory calculations
Proton transfer between sulfonic acids and various propylamines by density functional theory calculations
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Proton transfer between sulfonic acids and various propylamines by density functional theory calculations

Fedorova, Irina V. ; Safonova, Lyubov P.

Journal of molecular modeling, 2023-08, Vol.29 (8), p.230-230, Article 230 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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The Pseudo Symmetric Crystal Structure of 1,4-Diazabicyclo[2·2·2]octane-1,4-diium bis(5-hydroxy-2,4-dinitrophenolate)
The Pseudo Symmetric Crystal Structure of 1,4-Diazabicyclo[2·2·2]octane-1,4-diium bis(5-hydroxy-2,4-dinitrophenolate)
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The Pseudo Symmetric Crystal Structure of 1,4-Diazabicyclo[2·2·2]octane-1,4-diium bis(5-hydroxy-2,4-dinitrophenolate)

Seidel, Rüdiger W. ; Goddard, Richard ; Kolev, Tsonko M.

Journal of chemical crystallography, 2024-06, Vol.54 (2), p.125-131 [Periódico revisado por pares]

New York: Springer US

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6
Theoretical uncertainties of (d,3He) and (3He,d) reactions owing to the uncertainties of optical model potentials
Theoretical uncertainties of (d,3He) and (3He,d) reactions owing to the uncertainties of optical model potentials
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Theoretical uncertainties of (d,3He) and (3He,d) reactions owing to the uncertainties of optical model potentials

Kong, Wei-Jia ; Pang, Dan-Yang

Nuclear science and techniques, 2023-06, Vol.34 (6), p.181-187, Article 95 [Periódico revisado por pares]

Singapore: Springer Nature Singapore

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7
Substituent control of photophysical properties for excited-state intramolecular proton transfer (ESIPT) of o-LHBDI derivatives: a TD-DFT investigation
Substituent control of photophysical properties for excited-state intramolecular proton transfer (ESIPT) of o-LHBDI derivatives: a TD-DFT investigation
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Substituent control of photophysical properties for excited-state intramolecular proton transfer (ESIPT) of o-LHBDI derivatives: a TD-DFT investigation

Ni, Mei ; Su, Shenyang ; Fang, Hua

Journal of molecular modeling, 2020-04, Vol.26 (5), p.108-108, Article 108 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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8
Functional decoration on a regenerable bifunctional porous covalent organic framework probe for rapid detection and adsorption of copper ions
Functional decoration on a regenerable bifunctional porous covalent organic framework probe for rapid detection and adsorption of copper ions
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Functional decoration on a regenerable bifunctional porous covalent organic framework probe for rapid detection and adsorption of copper ions

Li, Yu-Long ; Jin, Xi-Lang ; Ma, Yi-Ting ; Liu, Jing-Rui ; Raziq, Fazal ; Zhu, Peng-Yuan ; Deng, Zhi-Feng ; Zhou, Hong-Wei ; Chen, Wei-Xing ; Huang, Wen-Huan

Rare metals, 2024-02, Vol.43 (2), p.758-769 [Periódico revisado por pares]

Beijing: Nonferrous Metals Society of China

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9
Atomistic mechanisms of the tautomerization of the G·C base pairs through the proton transfer: quantum-chemical survey
Atomistic mechanisms of the tautomerization of the G·C base pairs through the proton transfer: quantum-chemical survey
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Atomistic mechanisms of the tautomerization of the G·C base pairs through the proton transfer: quantum-chemical survey

Brovarets’, Ol’ha O. ; Muradova, Alona ; Hovorun, Dmytro M.

Journal of molecular modeling, 2021-12, Vol.27 (12), p.367-367, Article 367 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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10
Tuning molecular electrophilicity on Cu catalysts to steer CO2 electroreduction selectivity
Tuning molecular electrophilicity on Cu catalysts to steer CO2 electroreduction selectivity
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Tuning molecular electrophilicity on Cu catalysts to steer CO2 electroreduction selectivity

Zhou, Xianlong ; Shan, Jieqiong ; Zheng, Min ; Li, Huan ; Xia, Bao Yu ; Zheng, Yao

Science China materials, 2023-12, Vol.67 (6), p.1858-1865 [Periódico revisado por pares]

Beijing: Science China Press

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