Theoretical Insight into Anion Vacancies Healing Process during the Oxygen Evolution Reaction on TaON and Ta3N5
Phys. Chem. Chem. Phys., 2022, Accepted Manuscript DOI: 10.1039/D2CP01615J, PaperTaifeng Liu, Qingyan Zhang, Qianyu Zhao Anion vacancies are common defects in the materials, and they are usually much more stable on the outmost surface. These vacancies sometimes are taken as activity sites in some reactions... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - May 19, 2022 Category: Chemistry Authors: Taifeng Liu Source Type: research

Chaotropic Effect of Ions on the Self-Aggregating Propensity of Whitlock ’s Molecular Tweezer
Phys. Chem. Chem. Phys., 2022, Accepted Manuscript DOI: 10.1039/D2CP00033D, PaperMadhusmita Devi, Sandip Paul Molecular Tweezers feature the first class of artificial receptors to pique the interest of researchers and emerge as an effective therapeutic candidate. The tweezers ’ exceptional structure and exquisite binding specificity,... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - May 19, 2022 Category: Chemistry Authors: Madhusmita Devi Source Type: research

Selective NMR detection of individual reaction components hyperpolarised by reversible exchange with para-hydrogen
Phys. Chem. Chem. Phys., 2022, Accepted Manuscript DOI: 10.1039/D2CP01657E, PaperPhilip Laurence Norcott NMR spectroscopy can sometimes be hampered by two inherent weaknesses: low sensitivity and overlap of signals in complex mixtures. Hyperpolarisation techniques using para-hydrogen (including the method known as SABRE) can... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - May 19, 2022 Category: Chemistry Authors: Philip Laurence Norcott Source Type: research

Macromolecular Crowding Effect on the Structure, Function, Conformational Dynamics and Relative Domain Movement of a Multi-Domain Protein as a function of Crowder Shape and Interaction
Phys. Chem. Chem. Phys., 2022, Accepted Manuscript DOI: 10.1039/D1CP04842B, PaperNilimesh Das, Pratik Sen The cellular environment is crowded by macromolecules of various sizes, shapes, and charges, which modulate protein structure, function and dynamics. Herein, we contemplated the effect of three different macromolecular crowders:... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - May 19, 2022 Category: Chemistry Authors: Nilimesh Das Source Type: research

Improving the Accuracy of the Variational Quantum Eigensolver for Molecular Systems by the Explicitly-Correlated Perturbative [2]R12-Correction
Phys. Chem. Chem. Phys., 2022, Accepted Manuscript DOI: 10.1039/D2CP00247G, PaperPhilipp Schleich, Jakob Kottmann, Alan Aspuru-Guzik We provide an integration of the universal, perturbative explicitly correlated [2]R12-correction in the context of the Variational Quantum Eigensolver (VQE). This approach is able to increase the accuracy of the... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - May 19, 2022 Category: Chemistry Authors: Philipp Schleich Source Type: research

Influence of the extent of hydrophobicity on water organization and dynamics on 2D graphene oxide surfaces
Phys. Chem. Chem. Phys., 2022, Accepted Manuscript DOI: 10.1039/D1CP03962H, PaperM. Rajasekaran, Ganapathy Ayappa Graphene oxide (GO) nanomaterials are being extensively explored for a wide spectrum of applications, ranging from water desalination to fuel cell applications due to their tunable mechanical, thermal, and electrical... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - May 19, 2022 Category: Chemistry Authors: M. Rajasekaran Source Type: research

Supraballs as spherical solid 3D superlattices of hydrophobic nanocrystals dispersed in water: Nanoarchitectonics and Properties
Phys. Chem. Chem. Phys., 2022, Accepted Manuscript DOI: 10.1039/D2CP00566B, PerspectiveMarie Paule Pileni Here we use a water dispersive 3D suprastructure of ferrite (Fe3O4) nanocrystals called supraballs. They are solid spherical assemblies of hydrophobic nanocrystals with a rather low Young modulus compared to... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - May 19, 2022 Category: Chemistry Authors: Marie Paule Pileni Source Type: research

A Deeper Analysis of the Role of Synchronicity on the Bell-Evans-Polanyi Plot in Multibond Chemical Reactions: A Path-Dependent Reaction Force Constant
Phys. Chem. Chem. Phys., 2022, Accepted Manuscript DOI: 10.1039/D2CP01460B, PaperC ésar Barrales-Martínez, Pablo Jaque The role of the degree of synchronicity in the formation of the new single-bonds in a large set of 1,3-dipolar cycloadditions and its relation in the fulfilment of the classical... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - May 19, 2022 Category: Chemistry Authors: C ésar Barrales-Martínez Source Type: research

On surface chemical reactions of free-base and titanyl porphyrins with r-TiO2(110): a unified picture
Phys. Chem. Chem. Phys., 2022, Advance Article DOI: 10.1039/D2CP01073A, PerspectiveLuca Schio, Daniel Forrer, Maurizio Casarin, Andrea Goldoni, Celia Rogero, Andrea Vittadini, Luca Floreano Free-base porphyrins on TiO2(110) anchor to Obr rows, where they capture diluted hydrogen underneath and favour outdiffusion of Ti interstitials by self-metalation; Ti metalated species may also capture oxygen from hydroxyl adsorbates on Ti5f rows. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - May 19, 2022 Category: Chemistry Authors: Luca Schio Source Type: research

Electrochemical evaluation of the de-/re-activation of oxygen evolving Ir oxide
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Georgios Papakonstantinou, I. Spanos, An Phuc Dam, Robert Schloegl, Kai Sundmacher Understanding the influence of dynamic and stationary polarization on the deactivation of state-of-the-art IrOx catalysts is imperative for the design and operation of robust and efficient proton exchange membrane water... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - May 19, 2022 Category: Chemistry Authors: Georgios Papakonstantinou Source Type: research

Theoretical investigation of the cooperative effect of solvent: a case study
Phys. Chem. Chem. Phys., 2022, Accepted Manuscript DOI: 10.1039/D1CP05388D, PaperCaio Moraes Porto, Lucas Chuman Santana, Nelson Henrique Morgon The effect of solvent was investigated at the DFT level, M06-2X/6-31++G(d,p), for the implicit, namely the universal solvent model based on solute electron density (SMD), and hybrid solvation models, and... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - May 19, 2022 Category: Chemistry Authors: Caio Moraes Porto Source Type: research

Photocatalytic oxidation of Mn(II) on the surface of Bi2.15WO6via the ligand-to-metal charge transfer (LMCT) pathway
Phys. Chem. Chem. Phys., 2022,24,11527-11535 DOI: 10.1039/D2CP00623E, PaperXing-Fei Guo, Zhao-Yu Liu, Hai-Tao Ren, Si-Yuan Yu, Xu Han The formation of Mn(II) –O–Bi(III) complex (LMCT band) decreases the bandgap of Bi2.15WO6 and the photogenerated electrons are transferred from the LMCT band to the CB of Bi2.15WO6, accompanied by the oxidation of Mn(II). The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - May 18, 2022 Category: Chemistry Authors: Xing-Fei Guo Source Type: research

Photoinduced charge separation in functional carbon –silver nanohybrids
Phys. Chem. Chem. Phys., 2022, Advance Article DOI: 10.1039/D2CP00668E, PaperM. Reale, S. Chandra, G. Buscarino, A. Emanuele, M. Cannas, O. Ikkala, A. Sciortino, F. Messina Nanohybrids obtained by self-assembly in the liquid phase of carbon dots and silver nanoparticles, displaying marked charge separation and light-driven catalytic properties. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - May 18, 2022 Category: Chemistry Authors: M. Reale Source Type: research

Structural diversity and hydrogen storage properties in the system K –Si–H
Phys. Chem. Chem. Phys., 2022, Advance Article DOI: 10.1039/D2CP00298A, PaperHui Xie, Tianxiao Liang, Tian Cui, Xiaolei Feng, Hao Song, Da Li, Fubo Tian, Simon A. T. Redfern, Chris J. Pickard, Defang Duan A new phaseP̄m1 of K2SiH6 was uncovered at ambient pressure by means of first-principles structure searches, which is a promising hydrogen storage material with high gravimetric and volumetric hydrogen densities. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - May 18, 2022 Category: Chemistry Authors: Hui Xie Source Type: research

Metallic –semiconducting transition and spin polarized–unpolarized transition in a single molecule with a negative Poisson's ratio
Phys. Chem. Chem. Phys., 2022, Advance Article DOI: 10.1039/D2CP00816E, PaperXin-Yi Mou, Yan-Dong Guo, Xiao-Hong Yan, Li-Yan Lin, Mo-Qin Rao, Jun-Yang Xing, Xin-Rui Xu, Hao-Nan Wang The Pd9B16 molecule is found to possess a negative Poisson's ratio. By contacting with electrodes, metallic –semiconducting transition and spin polarized–unpolarized transition of transport states are achieved. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - May 18, 2022 Category: Chemistry Authors: Xin-Yi Mou Source Type: research