Hyper–Rayleigh scattering in 2D redox exfoliated semi-metallic ZrTe2 transition metal dichalcogenide

Phys. Chem. Chem. Phys., 2020, Advance ArticleDOI: 10.1039/D0CP04821F, PaperManoel L. da Silva-Neto, Renato Barbosa-Silva, Cid B. de Araújo, Christiano J. S. de Matos, Ali M. Jawaid, Allyson J. Ritter, Richard A. Vaia, Anderson S. L. GomesNonlinear optical characterization of nanostructured layered transition metal dichalcogenides (LTMDs) is of fundamental...

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On the chemiluminescence emission of luminol: protic and aprotic solvents and encapsulation to improve the properties in aqueous solution

Phys. Chem. Chem. Phys., 2020, Advance ArticleDOI: 10.1039/D0CP04571C, PaperAna Borrego-Sánchez, Angelo Giussani, Mercedes Rubio, Daniel Roca-SanjuánLuminol encapsulation increases the chemiluminescence wavelength and emission intensity for non-invasive cancer treatments.To cite this article before page numbers are assigned, use the DOI form of citation...

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“Inverted” CO molecules on NaCl(100): a quantum mechanical study

Phys. Chem. Chem. Phys., 2020, Advance ArticleDOI: 10.1039/D0CP05198E, PaperShreya Sinha, Peter SaalfrankInverted (“O-down”) CO adsorbates on NaCl(100), recently observed experimentally after IR vibrational excitation (Lau et al., Science, 2020, 367, 175–178), are characterized using periodic DFT and a quantum mechanical description of vibrations.To...

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Role of hemibonding in the structure and ultraviolet spectroscopy of the aqueous hydroxyl radical

Phys. Chem. Chem. Phys., 2020, Advance ArticleDOI: 10.1039/D0CP05216G, PaperBhaskar Rana, John M. HerbertThe presence of a two-center, three-electron hemibond in the solvation structure of the aqueous hydroxl radical has long been debated, as its appearance can be sensitive to self-interaction error in density functional theory.To cite this article...

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Tuning of ORR activity through the stabilization of the adsorbates by hydrogen bonding with substituent groups

Phys. Chem. Chem. Phys., 2020, Advance ArticleDOI: 10.1039/D0CP04478D, PaperNagaprasad Reddy Samala, Ilya GrinbergHydrogen bonding can significantly change the adsorption energies of the ORR intermediates. We focus on hydrogen bonding with hangman type substituent groups to tune the electrocatalytic activity of Mn-corroles towards ORR.To cite this article...

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Functionalized M2TiC2Tx MXenes (M=Cr and Mo; T = O, F, and OH) as High Performance Electrode Materials for Sodium Ion Batteries

Phys. Chem. Chem. Phys., 2020, Accepted ManuscriptDOI: 10.1039/D0CP01846E, PaperJianHong Dai, QuanDeng Chen, ShiFang Yuan, Yan SongFirst-principles calculations were performed to study the electrochemical performance of M2TiC2 (M= Cr or Mo) and M2TiC2Tx (T = O, F or OH) used as anode materials for sodium ion batteries (SIBs)...The content of this RSS...

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The effects of a Feshbach resonance on spectral shifts in photoasociation of Cs atoms

Phys. Chem. Chem. Phys., 2020, Accepted ManuscriptDOI: 10.1039/D0CP04840B, PaperYuqing Li, Xiaofeng Wang, jizhou wu, Guosheng Feng, Wenliang Liu, Vladimir Sovkov, Jie Ma, Bimalendu Deb , Liantuan Xiao, Suotang JiaWe study the effects of a magnetic Feshbach resonance on the shifts in photoassociation (PA) spectra of ultracold Cs atoms. A series of atom...

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Conformer-specific VUV-MATI spectroscopy of methyl vinyl ketone: Stabilities and cationic structures of the s-trans and s-cis conformers

Phys. Chem. Chem. Phys., 2020, Accepted ManuscriptDOI: 10.1039/D0CP05782G, PaperSung Man Park, Jaehwan Choi, Hong Lae Kim, Chan Ho KwonMethyl vinyl ketone (MVK), a volatile compound with photochemical activity, has received considerable attention in the fields of environmental chemistry and atmospheric chemistry. We explored the conformational stabilities...

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The interaction of defects in a mayenite structure

Phys. Chem. Chem. Phys., 2020, Advance ArticleDOI: 10.1039/D0CP05107A, PaperSergey N. Shkerin, Ekaterina S. Ulyanova, Sergey V. Naumov, Aleksandr N. Shmakov, Anna S. TolkachevaA relatively small variation in the oxygen partial pressure at high temperature leads to the appearance of differences in Ca12Al14O33 structure.To cite this article before page...

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The effect of N-heterocyclic carbene units on the absorption spectra of Fe(II) complexes: a challenge for theory

Phys. Chem. Chem. Phys., 2020, Advance ArticleDOI: 10.1039/D0CP04781C, PaperOlga S. Bokareva, Omar Baig, Mohammed J. Al-Marri, Oliver Kühn, Leticia GonzálezThe absorption spectra of five Fe(II) homoleptic and heteroleptic complexes containing strong sigma-donating N-heterocyclic carbene (NHC) and polypyridyl ligands have been theoretically characterized...

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