First-principles study on structural and electrochemical properties of NaxTi2O4 (0 ≤ x ≤ 1) with tunnel structure for anode application of alkali-ion battery

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D1CP00269D, PaperSong-Hyok Choe, Chol-Jun Yu, Yong-Chol Pak, Ye-Gyong Choe, Kwang-Il Jon, Jin-Song Kim, Kum-Chol RiDue to low cost and easy synthesizing method, several kinds of sodium titanates have been explored as anode materials for sodium ion batteries (SIBs). However, some of them...

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Energy Density of High-pressure Nitrogen-Rich MNx Compounds

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D1CP00527H, PaperFangbao Jiao, Chaoyang Zhang, Weiyu XieIn the past decade, a large number of nitrogen-rich MNx compounds have been discovered at high-pressure conditions. In this work, we have evaluated the energy densities of MNx structures with...The content of this RSS Feed (c) The Royal...

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Spectral Tuning of Chlorophylls in Proteins – Electrostatics vs. Ring Deformation

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D0CP06582J, PaperYigal Lahav, Dror Noy, Igor Schapiro: In photosynthetic complexes, tuning of chlorophyll light-absorption spectra by the protein environment is crucial to their efficiency and robustness. Water Soluble Chlorophyll-binding Proteins from Brassicaceae (WSCPs) are useful for...The...

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First-Principles Calculations of Hybrid Inorganic-Organic Interfaces: From State-of-the-Art to Best Practice

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D0CP06605B, Perspective Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Oliver Hofmann, Egbert Zojer, Lukas Hörmann, Andreas Jeindl, Reinhard MaurerThe computational characterization of inorganic-organic hybrid interfaces is arguably one...

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Resolving the F2 Bond Energy Discrepancy Using Coincidence Ion Pair Production (cipp) Spectroscopy

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D1CP00140J, PaperKristján Matthíasson, Agust Kvaran, Gustavo Adolfo Garcia, Peter Weidner, Balint SztárayCoincidence ion pair production (cipp) spectra of F2 were recorded on the DELICIOUS III coincidence spectrometer in the one-photon excitation region of 125 975–126 210 cm–1. The F+ +...

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Relevance of hydrogen bonded associates on the transport properties and nanoscale dynamics of liquid and supercooled 2-propanol

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D0CP05481J, PaperYanqin Zhai, Peng Luo, Michihiro Nagao, Kenji Nakajima, Tatsuya Kikuchi, Yukinobu Kawakita, Paul Kienzle, Y Z, Antonio Faraone2-propanol was investigated, in both the liquid and supercooled states, as a model system to study how hydrogen bonds affect the structural relaxation...

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Retention of Surface Structure Causes Lower Density in Atomic Layer Deposition of Amorphous Titanium Oxide Thin Films

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D1CP00341K, PaperBenjamin Rich, Yael Etinger-Geller, G. Ciatto, A Katsman, Boaz PokroySize effects and structural modifications in amorphous TiO2 films deposited by atomic layer deposition (ALD) were investigated. As with the previously investigated ALD-deposited Al2O3 system we found that...

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Characterization of Two Photon Excited Fragment Spectroscopy (TPEFS) for HNO3 detection in gas-phase kinetic experiments

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D1CP00297J, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Damien Amedro, Arne Joakim Bunkan, Terry James Dillon, John CrowleyWe have developed and tested two-photon, excited fragment spectroscopy (TPEFS) for detecting HNO3 in pulsed...

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Atomistic simulation studies of ionic cyanine dyes: self-assembly and aggregate formation in aqueous solution

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D0CP06205G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Gary Yu, Martin Walker, Mark Richard WilsonCyanine dyes are known to form large-scale aggregates of various morphologies via spontaneous self-assembly in aqueous solution, akin...

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Kinetics Study on Hydrogen Abstraction Reactions of Cyclopentane by Hydrogen, Methyl, and Ethyl Radicals

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D1CP00386K, PaperWenqi Chen, Xuan Guo, Lifang Chen, Rui Ming Zhang, Yan Li, Haisong Feng, Xuefei Xu, Xin ZhangHydrogen abstraction reactions of (cyclo)alkanes by radicals play a fundamental role in both combustion and atmospheric chemistry. In this work, we select three common radicals in...

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