Heat transport and surface functionalization in nanocomposites of boron nitride nanotubes and polyethylene
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP00419K, PaperYuanyang Ren, Yang Wu, Bing Xiao, Kai Wu, David Cubero Boron nitride nanotubes are added to polyethylene with coupling agents to enhance heat transport. They boost heat transfer in nano-fabricated electrical insulators, with the possibility for controlling the direction of heat conductionvia the nanotube orientation. 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 - April 13, 2021 Category: Chemistry Authors: Yuanyang Ren Source Type: research

Phase transition-induced changes in the Raman properties of DMSO/benzene binary systems
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP00627D, PaperGuannan Qu, Rasheed Bilal, Minsi Xin, Zhong Lv, Guangyong Jin, Yong Tan, Zhihai Yao, Hongxing Cai Hydrogen bond generated between DMSO and benzene binary system induced changes in the Raman properties during phase transition. 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 - April 13, 2021 Category: Chemistry Authors: Guannan Qu Source Type: research

Electron-induced fragmentation mechanisms in organic monomers and their implications for photoresist optimization for EUV lithography
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP00065A, PaperAshish Rathore, Maicol Cipriani, Ching-Chung Huang, Lionel Amiaud, C éline Dablemont, Anne Lafosse, Oddur Ingólfsson, Danilo De Simone, Stefan De Gendt The electron-induced fragmentation mechanisms of two important EUV-photoresist monomers methyl isobutyrate and methacrylic acid are investigated in the film and gas-phases. 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 - April 13, 2021 Category: Chemistry Authors: Ashish Rathore Source Type: research

A theoretical study on novel neutral noble gas compound F4XeOsF4
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D0CP06450E, PaperKunqi Gao, Rui Zhao, Li Sheng A noble gas compound containing a triple bond between xenon and transition metal Os (i.e. F4XeOsF4, isomerA) was predicted using quantum-chemical calculations. 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 - April 13, 2021 Category: Chemistry Authors: Kunqi Gao Source Type: research

Molecular dynamics simulations demonstrate that non-ideal mixing dominates subsaturation organic aerosol hygroscopicity
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP00245G, PaperDaniel Roston MD simulations compute the free energy of adding water to aerosols, showing that non-ideal mixing dominates hygroscopicity at low humidity. 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 - April 13, 2021 Category: Chemistry Authors: Daniel Roston Source Type: research

Canonical and explicitly-correlated coupled cluster correlation energies of sub-kJ mol −1 accuracy via cost-effective hybrid-post-CBS extrapolation
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP00357G, PaperA. J. C. Varandas Sub-kJ mol−1 MUDs attainable for absolute correlation energies, reduce typically by one further order of magnitude for break-up ones. 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 - April 13, 2021 Category: Chemistry Authors: A. J. C. Varandas Source Type: research

Surface free energy of diamond nanocrystals - a molecular dynamics study of size dependence
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP00282A, PaperKazimierz Cezary Skrobas, Svitlana Stelmakh, Stanis ław Gierlotka, Bogdan Palosz, Kamila Stefanska-Skrobas A dependency of surface free energy (SFE) of diamond nanocrystals on particle size was studied by means of molecular dynamics MD and DFT simulations. It was demonstrated how to avoid... 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 - April 13, 2021 Category: Chemistry Authors: Kazimierz Cezary Skrobas Source Type: research

Broadband cavity-enhanced ultrafast spectroscopy
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP00631B, PaperMyles C. Silfies, Grzegorz Kowzan, Neomi Lewis, Thomas K. Allison Broadband ultrafast optical spectroscopy methods, such as transient absorption spectroscopy and 2D spectroscopy, are widely used to study molecular dynamics. However, these techniques are typically restricted to optically thick samples,... 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 - April 13, 2021 Category: Chemistry Authors: Myles C. Silfies Source Type: research

Dynamics and magnetic properties of NO molecules encapsulated in open-cage fullerene derivatives evidenced by low temperature heat capacity
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP00482D, PaperYoji Horii, Hal Suzuki, Yuji Miyazaki, Motohiro Nakano, Shota Hasegawa, Yoshifumi Hashikawa, Yasujiro Murata Low-temperature heat capacity analyses for an NO-encapsulated fullerene derivative revealed (i) low-energy motion and (ii) strong magnetic anisotropy of the NO molecule due to its orbital angular momentum. The low-energy... 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 - April 13, 2021 Category: Chemistry Authors: Yoji Horii Source Type: research

Two-dimensional topological insulators exfoliated from Na3Bi-like Dirac semimetals
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP00736J, PaperXiaoqiu Guo, Ruixin Yu, Jingwen Jiang, Zhuang Ma, Xiuwen Zhang Topological insulation is widely predicted in two-dimensional (2D) materials realized by epitaxial growth or van der Waals (vdW) exfoliation. Such 2D topological insulators (TI ’s) host many interesting physical properties such... 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 - April 13, 2021 Category: Chemistry Authors: Xiaoqiu Guo Source Type: research

Elucidating the electronic structures of β-Ag2MoO4 and Ag2O nanocrystals via theoretical and experimental approaches towards electrochemical water splitting and CO2 reduction
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D0CP05673A, PaperAfsaneh Zareie-Darmian, Hossein Farsi, Alireza Farrokhi, Reza Sarhaddi, Zhihai Li In this paper, we demonstrate a combined theoretical and experimental study on the electronic structure, and the optical and electrochemical properties of β-Ag2MoO4 and Ag2O as significant Ag-containing compounds. 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 - April 13, 2021 Category: Chemistry Authors: Afsaneh Zareie-Darmian Source Type: research

Potassium and sodium ion complexes with a partial peptide of the selectivity filter in K+ channels studied by cold ion trap infrared spectroscopy: the effect of hydration
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP00936B, PaperTakumi Negoro, Keisuke Hirata, James M. Lisy, Shun-ichi Ishiuchi, Masaaki Fujii Cryogenic infrared spectra with quantum chemical calculations have revealed significant structural differences between K+ and Na+, bound to a partial peptide of the selectivity filter of a K+ channel following hydration by a single water molecule. 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 - April 13, 2021 Category: Chemistry Authors: Takumi Negoro Source Type: research

Computational predictions of metal –macrocycle stability constants require accurate treatments of local solvent and pH effects
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP00611H, PaperBrian M. Gentry, Tae Hoon Choi, William S. Belfield, John A. Keith Benchmarking quantum chemistry calculation schemes for accurate predictions of absolute stability constants of metal –macrocycle complexes. 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 - April 13, 2021 Category: Chemistry Authors: Brian M. Gentry Source Type: research

Unraveling the cGAS catalytic mechanism upon DNA activation through molecular dynamics simulations
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP00378J, PaperJordi Soler, Pedro Paiva, Maria J. Ramos, Pedro A. Fernandes, Marie Brut MD simulations are used to provide insights into cGAS activation upon DNA binding and to explore its role in the catalysis of cGAMP production. Two catalytic routes are proposed, suggesting that the ATP –GTP mechanism is favored over the GTP-ATP one. 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 - April 13, 2021 Category: Chemistry Authors: Jordi Soler Source Type: research

Room-temperature Ferromagnetism in Two-dimensional Transition Metal Borides: A First-principles Investigation
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP00052G, PaperFang Wu, Min Dou, Huan Li, Yunfei Liu, Qingnian Yao, Jiabao Wang It is important to predict new two-dimensional (2D) ferromagnetic materials for next-generation information storage media. However, discovered 2D ferromagnetic materials are still rare. Here, we explored that 2D transition metal... 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 - April 13, 2021 Category: Chemistry Authors: Fang Wu Source Type: research

The Effect of Defect Interactions on the Reduction of Doped Ceria
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP00925G, PaperSteffen Grieshammer Doped cerium oxide is known for its reduction properties that are utilized in catalytic applications as well as in thermochemical cycling to produce solar fuels. Upon reduction of the lattice,... 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 - April 13, 2021 Category: Chemistry Authors: Steffen Grieshammer Source Type: research

Effects of doping high-valence transition metal (V, Nb and Zr) ions on the structure and electrochemical performance of LIB cathode material LiNi0.8Co0.1Mn0.1O2
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP00426C, PaperYan-Hui Chen, Jing Zhang, Li Yi, Yongfan Zhang, Shuping Huang, Wei Lin, Wen-Kai Chen Ni-rich layered oxides, like LiNi0.8Co0.1Mn0.1O2 (NCM811), have been widely investigated as cathodes for high energy density. However, gradual structural transformation during cycling can lead to capacity degradation and potential decay... 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 - April 13, 2021 Category: Chemistry Authors: Yan-Hui Chen Source Type: research

Cesium and iodine release from fluoride-based molten salt reactor fuel
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.O. Bene š, E. Capelli, N. Vozárová, J.-Y. Colle, A. Tosolin, T. Wiss, B. Cremer, R. J. M. Konings CsF dissolves in fluoride based MSR fuel, which significantly decreases its volatility. CsI has very low solubility in the fuel. Exchange between iodides and fluorides occurs in the MSR fuel, stabilizing the Cs cations in the fuel mixture. 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....
Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 13, 2021 Category: Chemistry Authors: O. Bene š Source Type: research

Challenges in the synthesis of corannulene-based non-planar nanographenes on the Au(111) surfaces
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP01212F, PaperTao Wang, James Lawrence, Naoya Sumi, Roberto Robles, Jesus Castro, Dulce Rey, Mohammed S. G. Mohammed, Alejandro Berdonces-Layunta, Nicolas Lorente, Dolores P érez, Diego Peña, Martina Corso, Dimas G. de Oteyza The synthesis of non-planar nanographenes on surfaces is a challenging task. Herein, with the aid of bond-resolving scanning tunneling microscopy (BRSTM) and density functional theory (DFT) calculations, we present a... 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 - April 13, 2021 Category: Chemistry Authors: Tao Wang Source Type: research

A Broad Range Variable-Temperature NMR Spectral and Relaxation Investigation of the Water State in Nafion 117
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/C9CP05978D, PaperRen-Hao Cheng, Honghao Cai, Yu-Ren Huang, Xiaohong Cui, Zhong Chen, Hsuan-Ying Chen, Shangwu Ding Understanding the water state in Nafion is not only crucial for operating a proton-exchange membrane (PEM)-based fuel cell, but also intimately related to the elucidation of the proton transport mechanism... 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 - April 13, 2021 Category: Chemistry Authors: Ren-Hao Cheng Source Type: research

ReaxFF reactive molecular dynamics simulations to study the interfacial dynamics between defective h-BN nanosheet and water nanodroplets
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP00546D, PaperAkarsh Verma, Weiwei Zhang, Adri C. T. van Duin In this work, the authors have developed a reactive force field (ReaxFF) to investigate the effect of water molecules on the interfacial interactions with vacancy defected hexagonal boron nitride (h-BN)... 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 - April 13, 2021 Category: Chemistry Authors: Akarsh Verma Source Type: research

Understanding of the C –H stretch region of infra-red spectroscopy: an analysis of the final state wavefunctions
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D0CP01157F, PaperSwati Yadav, Subrata Banik, M. Durga Prasad The nature of wavefunctions associated with the final states in the CH stretch region of several medium sized molecules are analysed. 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 - April 12, 2021 Category: Chemistry Authors: Swati Yadav Source Type: research

Computational prediction of Au(I) –Pb(II) bonding in coordination complexes and study of the factors affecting the formation of Au(I)–E(II) (E = Ge, Sn, Pb) covalent bonds
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP00325A, PaperJos é M. López-de-Luzuriaga, Miguel Monge, M. Elena Olmos, María Rodríguez-Castillo, Alba Sorroche Computational studies on Au(I) –E(II) in [R3PAu –(ECl3)] (E = Ge, Sn, Pb) model systems indicate the covalent dative nature from the [ECl3]− metalloligands to Au(I) fragments and predict the existence of Au(I) –Pb(II) bonds using electron widthdrawing PR3 ligands. 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 Soc...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 12, 2021 Category: Chemistry Authors: Jos é M. López-de-Luzuriaga Source Type: research

Evolutionary structure prediction-assisted design of anode materials for Ca-ion battery based on phosphorene
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP00094B, PaperChandra Chowdhury, Pranab Gain, Ayan Datta Higher energy density is achieved for calcium ion battery with phosphorene-based binary systems. 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 - April 12, 2021 Category: Chemistry Authors: Chandra Chowdhury Source Type: research

Evaluation of Ar tagging toward the vibrational spectra and zero point energy of X −HOH, X−DOH, and X−HOD, for X = F, Cl, Br
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D0CP06339H, PaperWikorn Punyain, Kaito Takahashi Argon tagged vibrational spectra for monohydrated halide clusters were calculated. 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 - April 12, 2021 Category: Chemistry Authors: Wikorn Punyain Source Type: research

On the adsorption mechanism of caffeine on MAPbI3 perovskite surfaces: a combined UMC-DFT study
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D0CP04308G, PaperLuiz A. Ribeiro Junior, Raphael M. Tromer, Ramiro M. dos Santos, Douglas S. Galv ão Recently, it was experimentally shown that the performance and thermal stability of the perovskite MAPbI3 were improved upon the adsorption of a molecular layer of caffeine. 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 - April 12, 2021 Category: Chemistry Authors: Luiz A. Ribeiro Junior Source Type: research

Understanding dispersion interactions in molecular chemistry
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D0CP90285C, EditorialJ ürgen Janek, Peter R. Schreiner, Martin A. Suhm This themed collection contains a selection of articles on the topic of Understanding Dispersion Interactions in Molecular Chemistry. 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 - April 12, 2021 Category: Chemistry Authors: J ürgen Janek Source Type: research

The C(3P) + O2(3 Σ−g) ↔ CO2 ↔ CO(1Σ+) + O(1D)/O(3P) Reaction: Thermal and Vibrational Relaxation Rates from 15 K to 20000 K
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Juan Carlos San Vicente Veliz, Debasish Koner, Max Schwilk, Raymond J. Bemish, Markus Meuwly Thermal rates for the C(3P) + O2(3Σ-g) ↔ CO(1Σ+)+ O(1D)/O(3P) reaction are investigated over a wide temperature range based on quasi classical trajectory (QCT) simulations on 3-dimensional, reactive potential energy... 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 - April 12, 2021 Category: Chemistry Authors: Juan Carlos San Vicente Veliz Source Type: research

The primary photolysis dynamics of oxalate in aqueous solution: decarboxylation
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP00205H, PaperJan ThOgersen, Tobias Weidner, Frank Jensen We study the primary reaction dynamics of aqueous oxalate following photo-excitation of the nO -> πCO* transition at λ = 200 nm. After the excitation, part of the oxalate molecules... 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 - April 12, 2021 Category: Chemistry Authors: Jan ThOgersen Source Type: research

Size of the hydrogen bond network in liquid methanol: a quantum cluster equilibrium model with extensive structure search
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP00427A, PaperSoon Teh, Po-Jen Hsu, Jer-Lai Kuo The dominant cluster size in liquid methanol was explored by quantum cluster equilibrium theory associated with an extensively searched structure database. 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 - April 12, 2021 Category: Chemistry Authors: Soon Teh Source Type: research

Short-range structure, the role of bismuth and property-structure correlations in bismuth borate glasses
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Christos P.E. Varsamis, Nikos Makris, Christina Valvi, E. I. Kamitsos Bismuth-containing borate glasses, xBi2O3-(1-x)B2O3, were synthesized in the broad composition range 0.20 ≤x≤0.80 by melting in Pt crucibles and splat-quenching between two metal blocks. Infrared reflectance spectra, measured in the range... 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 - April 12, 2021 Category: Chemistry Authors: Christos P.E. Varsamis Source Type: research

Hidden polymorphism of FAPbI3 discovered by Raman spectroscopy
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP00102G, PaperJosefa Ibaceta-Ja ña, Ruslan Muydinov, Pamela Rosado, Sri Hari Bharath Vinoth Kumar, Rene Gunder, Axel Hoffmann, Bernd Szyszka, Markus R. Wagner Formamidinium lead iodide (FAPbI3) can exhibit polymorphism at ambient conductions. Three different structural configurations and their thermally activated phase transitions are identified by temperature dependent micro-Raman spectroscopy. 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 (Sourc...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 12, 2021 Category: Chemistry Authors: Josefa Ibaceta-Ja ña Source Type: research

Assessment of the DNA Partial Specific Volume and Hydration Layer Properties from the CHARMM Drude Polarizable and Additive MD Simulations
In this study we report on the accurate computation of the biomolecular partial specific volume (PSV) from explicit-solvent molecular dynamics (MD) simulations. The case of the DNA is considered, 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 - April 12, 2021 Category: Chemistry Authors: Alexey Savelyev Source Type: research

Deformation mechanisms of Inconel-718 at nanoscale by molecular dynamics
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D0CP06614A, PaperAbrar Faiyad, Md Adnan Mahathir Munshi , Md Mahbubul Islam, Sourav Saha Ni-based super alloy Inconel-718 is ubiquitous in metal 3D printing where a high cooling rate and thermal gradient are present. These manufacturing conditions are conducive to high initial dislocation density... 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 - April 12, 2021 Category: Chemistry Authors: Abrar Faiyad Source Type: research

Pressure induced topochemical polymerization of solid acrylamide facilitated by anisotropic response of the hydrogen bond network
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D0CP04993J, PaperSayan Maity, Abhijeet S. Gangan, Ashwini Anshu, Rashid Rafeek V. Valappil, Brahmananda Chakraborty, Lavanya M. Ramaniah, Varadharajan Srinivasan Our first-principles studies reveal the mechanism of pressure-induced polymerization in solid acrylamide. Pressure not only drives a topochemical mechanism but also lowers the polymerization barrier at room temperature. 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. ...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 9, 2021 Category: Chemistry Authors: Sayan Maity Source Type: research

57 Fe-Enrichment effect on the composition and performance of Fe-based O2-reduction electrocatalysts
Phys. Chem. Chem. Phys., 2021, Advance Article DOI: 10.1039/D1CP00707F, PaperKathrin Ebner, Lingmei Ni, Viktoriia A. Saveleva, Benjamin P. Le Monnier, Adam H. Clark, Frank Krumeich, Maarten Nachtegaal, Jeremy S. Luterbacher, Ulrike I. Kramm, Thomas J. Schmidt, Juan Herranz In this work, we study how the performance and composition of platinum-group metal free catalysts of the Fe –N–C type are affected upon employing 57Fe-enriched precursors in their synthesis. 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 Che...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 9, 2021 Category: Chemistry Authors: Kathrin Ebner Source Type: research

Nonadiabatic Dynamics Simulation of Photoinduced Ring-Opening Reaction of 2(5H)-Thiophenone with Internal Conversion and Intersystem Crossing
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP00281C, PaperBin-Bin Xie, Bo Long Liu, Xiu-Fang Tang, Diandong Tang, Lin Shen, Wei-hai Fang In the present work, the quantum trajectory mean-field approach, which is able to overcome the overcoherence problem, was generalized to simulate internal conversion and intersystem crossing processes simultaneously. The photoinduced... 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 - April 9, 2021 Category: Chemistry Authors: Bin-Bin Xie Source Type: research

Ligands Enhanced Ac ≡Ac Triple Bond
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP00014D, PaperXiao-Cheng Xu, Xiao-Kun Zhao, Han-Shi Hu The multiple bonds between actinide atoms and their derivatives are computationally investigated extensively and the compounds with unsupported actinide-actinide bond especially in low oxidation states have attracted great attention. Herein,... 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 - April 9, 2021 Category: Chemistry Authors: Xiao-Cheng Xu Source Type: research

Formation of water-in-oil microemulsions within a hydrophobic deep eutectic solvent
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D0CP06716D, PaperDivya Dhingra, Kamalakanta Behera, Bhawna Bhawna, Siddharth Pandey Conventional water-in-oil microemulsions are usually formed using environmentally unfavorable organic solvents as the bulk oil phase. Evidence for formation of novel water-in-oil microemulsions within a non-toxic and inexpensive hydrophobic deep... 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 - April 9, 2021 Category: Chemistry Authors: Divya Dhingra Source Type: research

Understanding the magnetization blocking mechanism in N23--radical-bridged dilanthanide single-molecule magnets
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP00452B, PaperLiviu Ungur, Giang Truong Nguyen Herein, we report a theoretical investigation of the electronic structure and magnetic properties in [(Cp2Me4HLn(THF))2( μ-N2•)]− and [(Cp2Me4HLn)2( μ-N2•)]− (THF = tetrahydrofuran, CpMe4H = tetramethylcyclopentadienyl, Ln = Tb, Dy) complexes. 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 - April 9, 2021 Category: Chemistry Authors: Liviu Ungur Source Type: research

Vibrational circular dichroism studies of exceptionally strong chirality inducers in liquid crystals
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Mark Antonius Johannes Koenis, Valentin Nicu, Lucas Visscher, Christian Kuehn, Matthias Bremer, Mireille Krier, Harald Untenecker, Ulmas Zhumaev, Bernd Kuestner, Wybren Jan Buma 7,7 ’-disubstituted 2,2’-methylenedioxy-1,1’-binaphthyls are highly efficient chirality inducers in nematic liquid crystals. The absolute configuration of these compounds is, however, hard to determine as they only crystallize as racemic mixtures. In... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Phys. Chem. Chem. P...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 9, 2021 Category: Chemistry Authors: Mark Antonius Johannes Koenis Source Type: research

Sequential assignment of NMR spectra of peptides at natural isotopic abundance with Zero and Ultra-Low Field-TOCSY
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D0CP06337A, PaperAlexey S. Kiryutin, Ivan V. Zhukov, Fabien Ferrage, G Bodenhausen, Alexandra V. Yurkovskaya, Konstantin L. Ivanov A novel method dubbed ZULF-TOCSY results from the combination of Zero and Ultra-Low Field (ZULF) with high-field, high-resolution NMR, leading to a generalization of the concept of total correlation spectroscopy... 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 - April 9, 2021 Category: Chemistry Authors: Alexey S. Kiryutin Source Type: research

Toward a Microscopic Model of Light Absorbing Dissolved Organic Compounds in Aqueous Environments: Theoretical and Experimental Study
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D0CP06554D, PaperNatalia V. Karimova, Michael R Alves, Man Luo, Vicki Grassian, Robert Benny Gerber Water systems often contain complex macromolecular systems that absorb light. In marine environments, these light absorbing components are often at the air-water interface and can participate in the chemistry of... 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 - April 9, 2021 Category: Chemistry Authors: Natalia V. Karimova Source Type: research

The nature of the intermolecular interaction in (H2X)2 (X = O, S, Se)
Phys. Chem. Chem. Phys., 2021, Accepted Manuscript DOI: 10.1039/D1CP00047K, PaperAlberto Fern ández-Alarcón, José Manuel Guevara-Vela, José Luis Casals-Sainz, Evelio Francisco, Aurora Costales, Ángel Martín Pendás, Tomás Rocha-Rinza Hydrogen Bonds (HBs) are crucial non-covalent interactions in chemistry. Recently, the occurrence of an HB in (H2S)2 has been reported (Arunan et al., Angew. Chem. Int. Ed. 2018, 57, 15199.),... 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 - April 9, 2021 Category: Chemistry Authors: Alberto Fern ández-Alarcón Source Type: research

CO adsorption on the calcite(10.4) surface: a combined experimental and theoretical study
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Tahereh Mohammadi Hafshejani, Weijia Wang, Jonas Heggemann, Alexei Nefedov, Stefan Heissler, Yuemin Wang, Philipp Rahe, Peter Thissen, Christof W öll Information on structural, chemical and physical properties of natural cleaved (10.4) calcite surfaces was obtained by a combined atomic force microscopy and infrared study using CO as a probe molecule under ultrahigh vacuum conditions. 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 - April 8, 2021 Category: Chemistry Authors: Tahereh Mohammadi Hafshejani Source Type: research

Ethanol –ethylene conversion mechanism on hydrogen boride sheets probed by in situ infrared absorption spectroscopy
Phys. Chem. Chem. Phys., 2021,23,7724-7734 DOI: 10.1039/D0CP03079A, PaperAsahi Fujino, Shin-ichi Ito, Taiga Goto, Ryota Ishibiki, Ryota Osuga, Junko N. Kondo, Tadahiro Fujitani, Junji Nakamura, Hideo Hosono, Takahiro Kondo The catalytic ethanol dehydration process on hydrogen boride (HB) sheets are found to involve the hydrogen atoms of the HB sheets. 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 - April 8, 2021 Category: Chemistry Authors: Asahi Fujino Source Type: research

Collision-driven state-changing efficiency of different buffer gases in cold traps: He(1S), Ar(1S) and p-H2(1 Σ) on trapped CN−(1Σ)
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Lola Gonz ález-Sánchez, Ersin Yurtsever, Barry P. Mant, Roland Wester, Franco A. Gianturco Views of quantum potentials for CN− with He and Ar. Dynamics of the anion's rotational state-changes models cooling kinetics for either buffer gases in cold traps. 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 - April 8, 2021 Category: Chemistry Authors: Lola Gonz ález-Sánchez Source Type: research

Vibrational energy relaxation of interfacial OH on a water-covered α-Al2O3(0001) surface: a non-equilibrium ab initio molecular dynamics study
Phys. Chem. Chem. Phys., 2021,23,7714-7723 DOI: 10.1039/D0CP03777J, PaperGiacomo Melani, Yuki Nagata, Peter Saalfrank Vibrational dynamics and relaxation of excited non-hydrogen bonded OH-aluminols from non-equilibrium AIMD, towardsin silico time-resolved VSF experiments. 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 - April 8, 2021 Category: Chemistry Authors: Giacomo Melani Source Type: research

Formation of HCN+ in collisions of N+ and N2+ with a self-assembled propanethiol surface on gold
Phys. Chem. Chem. Phys., 2021,23,7777-7782 DOI: 10.1039/D0CP04164E, PaperFaro Hechenberger, Siegfried Kollotzek, Lorenz Ballauf, Felix Duensing, Milan On čák, Zdenek Herman, Paul Scheier Collisions of N+ and N2+ with C3 hydrocarbons, represented by a self assembled monolayer of propanethiol on a polycrystalline gold surface, were investigated by experiments over the incident energy range between 5 eV and 100 eV. 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 - April 8, 2021 Category: Chemistry Authors: Faro Hechenberger Source Type: research

The development of a full range analytical interatomic potential
Phys. Chem. Chem. Phys., 2021,23,7748-7757 DOI: 10.1039/D0CP04083E, PaperX. W. Sheng, K. T. Tang A chronological account is given to the development of a full range interatomic potential. 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 - April 8, 2021 Category: Chemistry Authors: X. W. Sheng Source Type: research