Phys. Chem. Chem. Phys., 2020, 22,9600-9606
DOI: 10.1039/D0CP01042A, Paper

Hong Liu, Jian Liu, Bo Yang
Electroreduction of CO₂ to CO was investigated using DFT and microkinetic modeling on strained Pd surfaces with adsorbate–adsorbate interactions included.
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Phys. Chem. Chem. Phys., 2020, 22,9290-9300
DOI: 10.1039/C9CP06938K, Paper

Benjamin A. Link, Ammon J. Sindt, Linda S. Shimizu, Thanh D. Do
Ion-mobility spectrometry mass spectrometry successfully captures selective host–guest chemistry of m-xylene macrocycles; notably, a tetrahedral, dimeric Zn complex.
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Phys. Chem. Chem. Phys., 2020, 22,9438-9447
DOI: 10.1039/C9CP06082K, Paper

Open Access

  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Paul D. Lane, Judith Reichenbach, Andrew J. Farrell, Lennart A. I. Ramakers, Katrin Adamczyk, Neil T. Hunt, Klaas Wynne
Using ultrafast spectroscopy to determine temperature-dependent structuring of water, solvation of ions and the size of phase segregated domains.
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Phys. Chem. Chem. Phys., 2020, 22,9693-9702
DOI: 10.1039/D0CP01303J, Paper

Karlisson Rodrigo de Almeida Sousa, Leandro Benatto, Luana Wouk, Lucimara Stolz Roman, Marlus Koehler
Our nano-scale simulations of polymeric films processed with different solvents reveal important details of morphological and electrical changes important for OPV applications.
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Phys. Chem. Chem. Phys., 2020, 22,9685-9692
DOI: 10.1039/D0CP00729C, Paper

Yifan Liu, Yuanfeng Xu, Yanju Ji, Hao Zhang
The bandgaps for monolayers Bi₂Se₃, Bi₂Se₂Te and Bi₂SeTe₂ decrease under moderate strains ranging from −4% to 10%, and the predicted electron mobilities are high, reaching 2708 cm² V⁻¹ s⁻¹ for Bi₂SeTe₂.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/C9CP04571F, Paper

Manjusha Boda, G. Naresh Patwari
The structure and energetics of methanol clusters not only depend on O–H⋯O but also on C–H⋯O hydrogen bonds to a significant extent.
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Phys. Chem. Chem. Phys., 2020, 22,9180-9194
DOI: 10.1039/D0CP00931H, Perspective

Jutta Toscano, H. J. Lewandowski, Brianna R. Heazlewood
State-to-state chemical reaction dynamics, with complete control over the reaction parameters, offers unparalleled insight into fundamental reactivity.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/C9CP07040K, Paper

Fayaz Ahmed Butt, Parvaiz Ahmad Bhat, Sajad Ahmad Bhat, Nusrat Rashid, Mudasir Ahmad Rather, Sarwar Ahmad Pandit, Pravin P. Ingole, Ghulam Mohammad Rather, Mohsin Ahmad Bhat
Incorporating nonionic Brij56 into cationic DDMIMCl (SAIL) micelles significantly enhances catalytic performance of SAIL toward reductive degradation of rhodamine B, a potential carcinogenic dye extensively used in multiple industrial applications.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00503G, Paper

Yusuf Zuntu Abdullahi, Zeynep Demir Vatansever, Ethem Aktürk, Ümit Akıncı, Olcay Üzengi Aktürk
Exploring the magnetic properties of two-dimensional (2D) metal boride (MBene) sheets for spin-based electronics is gaining importance for developing electronic devices.
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Phys. Chem. Chem. Phys., 2020, 22,9723-9733
DOI: 10.1039/D0CP00206B, Paper

Tridip Das, Jason D. Nicholas, Yue Qi
The oxygen conductivity map for LSF illustrates the impact of aliovalent doping, crystal structure, and oxygen vacancy interactions on conductivity.
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Phys. Chem. Chem. Phys., 2020, 22,9388-9404
DOI: 10.1039/D0CP00807A, Paper

Mojtaba Alipour, Tahereh Izadkhast
Through a comprehensive survey, reliable double-hybrid models have been validated and proposed for spin-state energetics in transition metal complexes.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00429D, Paper

Mengjian Wu, Zhaoxia Wu, Shangwu Ding, Zhong Chen, Xiaohong Cui
Different submicellar solubilization mechanisms of two systems, Triton X-100/tetradecane and sodium dodecyl sulfate (SDS)/butyl methacrylate, are revealed on the molecular scale by ¹H NMR spectroscopy and 2D diffusion ordered spectroscopy (DOSY).
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00484G, Paper

João P. K. Abal, José Rafael Bordin, Marcia C. Barbosa
In this paper we show how distinct water and ion models affect the simulation of water purification using MoS₂ nanopores.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00985G, Paper

Meng Yan, Tao Li, Peiru Zheng, Rubin Wei, Yanyan Jiang, Hui Li
Wetting state transition regulated by surface roughness has increasing importance for its wide applications.
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Phys. Chem. Chem. Phys., 2020, 22,9415-9423
DOI: 10.1039/D0CP01016B, Paper

Jing Pan, Wannian Zhang, Xiaoyong Xu, Jingguo Hu
Surface functionalization with polar ligands to tune band edges of two-dimensional 1T'-ReS₂ and enhance its photocatalytic activity for hydrogen production.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01581D, Paper

Juliana Kelly D. Souza, Thiago M. Duarte, Iêda Maria Garcia dos Santos, Júlio Ricardo Sambrano, Ary da Silva Maia, Anderson dos Reis Albuquerque
DFT calculation applied to K₄Nb₆O₁₇ allowed to identify and correlate its electronic and vibrational properties with [NbO₆] intraoctahedral distortion.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01084G, Paper

Kenta Mizuse, Naoya Sakamoto, Romu Fujimoto, Yasuhiro Ohshima
High-resolution molecular movies of direction-controlled rotational wave packets are reported, providing insights into the creation process and detailed dynamics of wave packets.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00332H, Paper

Fengdu Yu, Ziyu Hu
As a prototype for the catalytic oxidation of organic contaminants, photocatalytic methanol dissociation on rutile TiO₂(110) has drawn much attention, but its reaction mechanism remains elusive.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/C9CP06761B, Communication

Akira Yamamoto, Kazuya Arashiba, Shimpei Naniwa, Kazuo Kato, Hiromasa Tanaka, Kazunari Yoshizawa, Yoshiaki Nishibayashi, Hisao Yoshida
Dispersive XAFS (DXAFS) was used for the structural characterization of a hardly-isolatable molybdenum–dinitrogen complex bearing a PNP-type pincer ligand.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00813C, Paper

Chunhong Ma, Jianyan Lin, Guochun Yang
Pressure-induced stable ZnN₂O₃ ternary compound with a wide band-gap.
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Phys. Chem. Chem. Phys., 2020, 22,9713-9722
DOI: 10.1039/D0CP00404A, Paper

Open Access

  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Natalia A. Feoktistova, Nadezhda G. Balabushevich, Andre G. Skirtach, Dmitry Volodkin, Anna S. Vikulina
Loading of therapeutic proteins into mesoporous vaterite crystals is driven by inter-protein interactions in bulk solution and inside the crystals.
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Phys. Chem. Chem. Phys., 2020, 22,9703-9712
DOI: 10.1039/D0CP00935K, Paper

Open Access

  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Christian Bengs, Mohamed Sabba, Alexej Jerschow, Malcolm H. Levitt
A variety of pulse sequences have been described for converting nuclear spin magnetisation into long-lived singlet order for nuclear spin-1/2 pairs.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01450H, Paper

Jun Cao, Dong-chu Chen
Both molecules share energetically accessible crossing pathways, but have differences in atomic details during excited state relaxation.
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Phys. Chem. Chem. Phys., 2020, 22,9824-9825
DOI: 10.1039/C9CP02890K, Comment

David van Dijk
A standard thermodynamic interpretation unambiguously explains the observed properties of fluids confined in pores, while a “pressure enhancement” effect emerges only from calculations in which particular choices are selected from an arbitrary set.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00850H, Paper

Ying Li, Man Yu, Kai Cai, Meiyan Wang, Jing Lv, Russell F. Howe, Shouying Huang, Xinbin Ma
Template-induced Al distribution offers a strategy to improve the efficiency of DME carbonylation on H-MOR zeolite, which is a key step of ethanol production from syngas.
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00760A, Paper

Ben Wang, Min Gao, Kohei Uosaki, Tetsuya Taketsugu
A periodic implemented scheme of natural bond orbital (NBO) theory and normal mode analysis have been employed to investigate a chemical bond strength tendency for aryl isocyanide molecules with different...
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01263G, Paper

Yali Zhang, Patricia Taboada-Serrano
A model to predict the equilibrium conditions of gas-hydrates in porous media that incorporates sediment properties.
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00433B, Paper

Manisha Chauhan, Pardeep K Jha, Ajay Shankar Bangwal, Priyanka Arora Jha, Prabhakar Singh
Rare earth nickelates Perovskites have very wide applicability, including magnetic insulators as well as conducting materials for various components of solid oxide fuel cells (SOFCs) due to occurrence of an...
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01539C, Paper

Joseph J Mihaly, Alexis Phillips, David J Stewart, Zachary M Marsh, Christopher McCleese, Joy E. Haley, Matthias Zeller, Tod Grusenmeyer, Thomas Gray
Three new gold(I) alkynyl complexes (Au-ABTF(0-2)) containing a benzothiazole fluorenyl moiety, with either an organic phosphine or N-heterocyclic carbene as ancillary ligand, have been synthesized and photophysically characterized. All three...
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01454K, Paper

Shuang Men, Peter Licence, Chi-Linh Do-Thanh, Huimin Luo, Sheng Dai
In this study, nine piperidinium-based ionic liquids are analysed by X-ray photoelectron spectroscopy. The effect of alkyl substituent length and the nature of the anion on the electronic environment of...
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00996B, Communication

Geun Wan Kim, Ji Won Ha
Oxygen plasma treatment is a common method for removing the surfactant capping material from gold nanoparticles, improving their functionalization and lowering their cytotoxicity for biological studies. This single-particle study investigates...
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01053G, Paper

Kartik Sau, Tamio Ikeshoji, Supriya Roy
Influence of Ba²⁺ ordering on cationic diffusion: (a) three-dimensional low Li⁺ ion diffusion using randomly substituted Ba²⁺, and (b) two-dimensional layered type high Li⁺ ion diffusion using specifically ordered substitution of Ba²⁺.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00952K, Paper

A. V. Longo, A. Sciortino, M. Cannas, F. Messina
In situ optical analysis of photobleaching unveils the real nature and evolution of emitters in a carbon-dot system.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01502D, Paper

Huilin Pan, Kopin Liu
Reactivity dependency on the collisional geometry in a reaction with a spherical-top reactant.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01893G, Paper

Grace M. Sommers, Marcos F. Calegari Andrade, Linfeng Zhang, Han Wang, Roberto Car
Using deep neural networks to model the polarizability and potential energy surfaces, we compute the Raman spectrum of liquid water at several temperatures with ab initio molecular dynamics accuracy.
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01759K, Perspective

Xiaolang Chen , Yoshifumi Kondo Kondo, Yasutaka Kuwahara, Kohsuke Mori, Catherine Louis, Hiromi Yamashita
As an environmentally friendly and renewable energy, hydrogen peroxide (H₂O₂) could be produced photocatalytically through selective two-electron reduction of O₂ using effective photocatalysts. Metal organic frameworks (MOFs), as hybrid porous...
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01701A, Paper

Lucie Duplouy, Alain Moissette, Matthieu Hureau, T. Jean Daou, Vincent De Waele, Isabelle Gener-Batonneau
In the present work, we investigate the electron transfers occurring in the porous void of three MFI-type zeolites (ZSM-5) nanomaterials (nanocrystals, nanosheets and nanosponges) after adsorption and photoexcitation of t-stilbene...
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01607A, Paper

Open Access

  This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Andrey Kistanov, Elena Korznikova, Marko Huttula, Wei Cao
The recently fabricated two-dimensional phosphorus carbide (PC) has been proposed for application in different nanodevices such as nanoantennas and field-effect transistors. However, the effect of ambient molecules on the properties...
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01242D, Paper

Shengjie Xia, Tiantian Dai, Yue Meng, Xiaobo Zhou, Guoxiang Pan, Xueqiang Zhang, Zheming Ni
The realization of high efficiency water gas shift reaction (WGSR) at low temperature has always been a research hotspot and difficulty. Based on NiCr layered double hydroxides (NiCr–LDHs), a kind...
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00247J, Paper

Open Access

  This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Jia Song, De Ning, Henny J M Bouwmeester
Structural evolution, electrical conductivity, oxygen nonstoichiometry and oxygen transport properties of perovskite-type oxides La0.6A0.4FeO3-δ (A = Ca, Sr, and Ba) were investigated. La0.6Ca0.4FeO3-δ (LCF64) and La0.6Sr0.4FeO3-δ (LSF64) show a phase...
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00817F, Paper

Jonathan Guerrero-Sanchez, Hugo Alejandro Borbon-Nuñez, Hugo Tiznado, Noboru Takeuchi
We report the adsorption of diethylzinc on hydroxyl functionalized carbon nanotubes. This study intends to understand, at the atomic level, the initial stages of ZnO formation by atomic layer deposition....
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01696A, Paper

Vladimir G. Ushakov, Vladimir Meshkov, Aleksander Yu Ermilov, Andrey Stolyarov, Iouli Gordon, Emile S Medvedev
The asymptotic, R→∞, behavior of the potential-energy and dipole-moment functions (PEFs and DMFs) for all six (1,2)Σ⁺, (1,2)Π, Σ^-, and ∆ electronic states converging to the ground C(³P) + O(³P)...
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00454E, Paper

Jesus Raya, Alberto Bianco, Jerome Hirschinger
Hartmann-Hahn cross-polarization (HHCP) is the most widely used solid-state NMR technique to enhance the magnetization of dilute spins from abundant spins. Furthermore, as the kinetics of CP depends on dipolar...
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01956A, Paper

Open Access

  This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Philip Groves, Jin Huang, Andreas Heise, Jennifer Marsh, Victor Chechik
A PEG-Tyr block copolymer forms a kinetically stable colloidal solution in water at room temperature which undergoes an irreversible conversion to a gel phase upon heating. A micellar solution and...
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP00024H, Paper

Chenxuan Zhao, Guodong Lu, Jia Yao, Haoran Li
The structural and electronic properties of Cu^II, Co^II, and Ni^II-containing chelate-based ionic liquids have been investigated.
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Phys. Chem. Chem. Phys., 2020, Advance Article
DOI: 10.1039/D0CP01352H, Paper

Bairav S. Vishnugopi, Feng Hao, Ankit Verma, Partha P. Mukherjee
Transformation of the electrodeposition morphology, facilitated by the surface self-diffusion across a step
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01116A, Paper

Po-Jen Hsu, Takahiro Shinkai, Pei-Han Tai, Asuka Fujii, Jer-Lai Kuo
The previous analysis on the neat protonated branched-chain alcohol clusters has revealed the impact of steric repulsion and dispersion of the bulky alkyl group to the hydrogen-bonded (H-bonded) structures and...
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP00941E, Paper

K. Jacob Blackshaw, Marcus Marracci, Robert T. Korb, Naa-Kwarley Quartey, Annalise K. Ajmani, David J. Hood, Christopher J Abelt, Belinda Ortega, Kate Luong, Andrew S. Petit, Nathanael M Kidwell
S-Nitrosothiols (RSNOs) are derived from the combination of sulfur and nitric oxide (NO) radicals in the Earth’s atmosphere and fragment to products following photolysis. Extensive theoretical studies have focused on...
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Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
DOI: 10.1039/D0CP01844A, Paper

Rafael Islas, Diego Inostroza, David Arias-Olivares, Bernardo Antonio Zúñiga Gutiérrez, Jordi Poater, Miquel Solà
In the current work, a new family of isoelectronic analogues to B₁₂ is reported. The construction of this family was performed through the isoelectronic substitution principle to generate species such...
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DOI: 10.1021/acs.joc.0c00688