Category Archives: Chemical Physics Letters

Role of indium in tuning the band structure of Sr<sub>1-</sub><em><sub>x</sub></em>In<em><sub>x</sub></em>TiO<sub>3</sub> for enhanced photocatalytic water splitting: A GGA + U study

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Publication date: November 2023Source: Chemical Physics Letters, Volume 830Author(s): Fuzhang Chen, Yueqin Wang, Lili Zheng, Yin Liu Continue reading Role of indium in tuning the band structure of Sr<sub>1-</sub><em><sub>x</sub></em>In<em><sub>x</sub></em>TiO<sub>3</sub> for enhanced photocatalytic water splitting: A GGA + U study→

Acetyl-terminated PAMAM dendrimers for pH-sensitive delivery of irinotecan and fluorouracil: A molecular dynamics simulation study

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Publication date: Available online 7 October 2023Source: Chemical Physics LettersAuthor(s): Chou-Yi Hsu, Ali A. Rajhi, Eyhab Ali, Subhash Chandra, Hanan Hassan Ahmed, Zainab Hussein Adhab, Ameer S. Alkhayyat, Ali Alsalamy, Mohamed J. Saadh Continue reading Acetyl-terminated PAMAM dendrimers for pH-sensitive delivery of irinotecan and fluorouracil: A molecular dynamics simulation study→

Theoretical study of the absorption and emission spectra of 1,2-Bis(9-anthryl)acetylene in cyclohexane and acetonitrile

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Publication date: November 2023Source: Chemical Physics Letters, Volume 830Author(s): Vinícius Manzoni, Yoelvis Orozco-Gonzalez, Jorge Peon, Sylvio Canuto Continue reading Theoretical study of the absorption and emission spectra of 1,2-Bis(9-anthryl)acetylene in cyclohexane and acetonitrile→

Theoretical studies on the interaction of HXeF with M<sub>3</sub>N<sub>3</sub>H<sub>6</sub> (M = B, Al and Ga) and their substituted derivatives

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Publication date: November 2023Source: Chemical Physics Letters, Volume 830Author(s): Jingjing Song, Feiwu Chen Continue reading Theoretical studies on the interaction of HXeF with M<sub>3</sub>N<sub>3</sub>H<sub>6</sub> (M = B, Al and Ga) and their substituted derivatives→

Understanding unique orbital matching in graphene-supported single-atom sites for enhanced gas adsorption sensitivity

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Publication date: November 2023Source: Chemical Physics Letters, Volume 830Author(s): Ze-Huai Huang, Xiao-Lin Wei, Jue-Xian Cao, Yan-Ning Zhang Continue reading Understanding unique orbital matching in graphene-supported single-atom sites for enhanced gas adsorption sensitivity→

Long-range <em>ab initio</em> potential energy surface for the ground electronic state of the ozone molecule with the accurate dissociation asymptote

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Publication date: November 2023Source: Chemical Physics Letters, Volume 830Author(s): Oleg Egorov, Roman V. Kochanov, Vladimir Tyuterev, Viatcheslav Kokoouline Continue reading Long-range <em>ab initio</em> potential energy surface for the ground electronic state of the ozone molecule with the accurate dissociation asymptote→

Atmospheric chemistry of 1,1-difluoroacetone, CHF<sub>2</sub>C(O)CH<sub>3</sub>: Kinetics, products and mechanisms of the Cl atom and OH radical initiated oxidation

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Publication date: November 2023Source: Chemical Physics Letters, Volume 830Author(s): M.P. Sulbaek Andersen, J.E. Borcher, C. Blair, A. Robles, O.J. Nielsen Continue reading Atmospheric chemistry of 1,1-difluoroacetone, CHF<sub>2</sub>C(O)CH<sub>3</sub>: Kinetics, products and mechanisms of the Cl atom and OH radical initiated oxidation→