Defect-induced room temperature ferromagnetism in Cu-doped In2S3 QDs
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP03389H, PaperYi Liu, Peidong Xiao, Liyong Du, Xiao liang, Mingzhe Zhang The practical applications of the existing diluted magnetic semiconductors (DMSs) depend crucially on study aimed at improving their room temperature ferromagnetism. Doping, as an effective method, can modulate the physical... 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 - September 19, 2020 Category: Chemistry Authors: Yi Liu Source Type: research

Geometric and electronic structure analysis of calcium water complexes with one and two solvation shells
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP04309E, PaperIsuru R Ariyarathna, Evangelos Miliordos Neutral and cationic calcium water complexes are studied by means of high-level quantum calculations. Both the geometric and electronic structure of these species is investigated. We study complexes with up... 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 - September 19, 2020 Category: Chemistry Authors: Isuru R Ariyarathna Source Type: research

Full-dimensional Potential Energy Surface for Acetylacetone and Tunneling Splittings
We present a full-dimensional potential energy surface for acetylacetone (AcAc) using full and fragmented permutationally invariant polynomial approaches. Previously reported MP2/aVTZ energies and gradients1 are augmented by additional calculations at... 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 - September 19, 2020 Category: Chemistry Authors: Chen Qu Source Type: research

The structure of metallic melts in binary homogenous alloys: a thermodynamical understanding from Wulff cluster model
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP03916K, PaperLin Song, Xuelei Tian, Anchen Shao, Lijuan Li, yongmei Zhang, Hui Li, Xiaohang Lin In present work, a new liquid metal model (Wulff cluster model) which has been proved to describe the structures of pure metal melts was extended to binary homogeneous alloy melts... 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 - September 19, 2020 Category: Chemistry Authors: Lin Song Source Type: research

Rationalising the Influence of Solvent Choice on the Porosity of Conjugated Microporous Polymers
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Catherine Mollart, Abbie Trewin Conjugated microporous polymers (CMPs) can be synthesised in different solvents that each give a different surface area. No one solvent results in a high surface area across a range 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 - September 19, 2020 Category: Chemistry Authors: Catherine Mollart Source Type: research

Tuning the UV spectrum of PAHs by means of different N-doping types taking pyrene as paradigmatic example: categorization via valence bond theory and high-level computational approaches
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP02688C, PaperShao Xin, Adelia Aquino, Michal Otyepka, Dana Nachtigallova, Hans Lischka Tuning of the electronic spectra of carbon dots by means of inserting heteroatoms into the π-conjugated polycyclic aromatic hydrocarbon (PAH) system is a popular tool to achieve a broad 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 - September 19, 2020 Category: Chemistry Authors: Shao Xin Source Type: research

Hidden Porous Boron Nitride as High-Efficiency Membrane for Hydrogen Purification
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP03785K, PaperShuyi Lin, Meiling Xu, Ziyang Qu, Yiwei Liang, Yan Li, Wenwen Cui, Jingming Shi, Qingxin Zeng, Jian Hao, Yinwei Li Nanoporous atomic-thick two-dimensional materials with uniform pore size distribution and excellent mechanical strength have been considered as the ideal membranes for hydrogen purification. Here, our first-principle structure searches have unravelled... 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 - September 19, 2020 Category: Chemistry Authors: Shuyi Lin Source Type: research

Elucidation of distinct fluorescence and room-temperature phosphorescence of organic polymorphs from benzophenone –borate derivatives
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/D0CP02881A, PaperWeilong Che, Yanbin Gong, Liangjing Tu, Mengmeng Han, Xiaoning Li, Yujun Xie, Zhen Li The RTP property of polymorphisms present the different emission derive from the same molecule embed in different intermolecular packings. 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 - September 18, 2020 Category: Chemistry Authors: Weilong Che Source Type: research

The InSe/SiH type-II van der Waals heterostructure as a promising water splitting photocatalyst: a first-principles study
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/D0CP03831H, PaperWei Sheng, Ying Xu, Mingwei Liu, Guozheng Nie, Junnian Wang, Shijing Gong The type-II band alignment promotes InSe/SiH as a high efficiency photocatalyst for water splitting in visible light. 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 - September 18, 2020 Category: Chemistry Authors: Wei Sheng Source Type: research

Accuracy of intermolecular interaction energies, particularly those of hetero-atom containing molecules obtained by DFT calculations with Grimme ’s D2, D3 and D3BJ dispersion corrections
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP03679J, PaperSeiji Tsuzuki, Tadafumi Uchimaru Intermolecular interaction potentials for the benzene, propane, perfluoromethane, furan, thiophene, selenophene, pyridine, phosphorine dimers and the benzene-methane, benzene-chlorobenzene, benzene-bromobenzene complexes were calculated using the BLYP, B97 (B98), BP86, BPBE, PBE,... 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 - September 18, 2020 Category: Chemistry Authors: Seiji Tsuzuki Source Type: research

Mild Lipid Extraction and Anisotropic Cell Membrane Penetration of α-Phase Phosphorene Carbide Nanoribbons by Molecular Dynamics Simulation Studies
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP04145A, PaperYang Liu, Yanmei Yang, Yuanyuan Qu, Yong-Qiang Li, Mingwen Zhao, Weifeng Li Systematic understanding of the interactions at the nano-bio interface is critical for the development of bio-functional nanomaterials and nano-agents for medical applications which typically require high safety, biocompatibility and therapeutic... 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 - September 18, 2020 Category: Chemistry Authors: Yang Liu Source Type: research

Mechanistic Investigation of Zinc-Promoted Silylation of Phenylacetylene and Chlorosilane: A Combined Experimental and Computational Study
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP04127K, PaperPan Huang, Zhen Liu, Yunqi Shao, Shifeng Deng, Boping Liu Zinc prompted silylation method is of great importance to synthesize high-performance silicon-containing arylacetylene (PSA) resins in the industry. However, it is difficult to eliminate the accompanied by-product of terminal alkenes... 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 - September 18, 2020 Category: Chemistry Authors: Pan Huang Source Type: research

Modulation of the electronic band structure of silicene by polar two-dimensional substrates
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/D0CP03486J, PaperKaiJuan Pang, YaDong Wei, Xiaodong Xu, WeiQi Li, JianQun Yang, GuiLing Zhang, XingJi Li, Tao Ying, YongYuan Jiang Using the density functional theory (DFT) calculations, we find that group-III chalcogenide monolayers can serve as a suitable substrate for silicene, and the Dirac electron band properties of silicene are also fully preserved. 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 - September 18, 2020 Category: Chemistry Authors: KaiJuan Pang Source Type: research

Unraveling the local structure and luminescence evolution in Nd3+-doped LiYF4: a new theoretical approach
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/D0CP03748F, PaperYang Xiao, Xiaoyu Kuang, Yauyuen Yeung, Meng Ju On the basis of our newly developed WEPMD method, we predicted some promising laser channels in the region of visible and near-infrared spectra for Nd3+-doped LiYF4 laser crystals. 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 - September 18, 2020 Category: Chemistry Authors: Yang Xiao Source Type: research

Spin reorientation transition and spin dynamics study of perovskite orthoferrite TmFeO3 detected by electron paramagnetic resonance
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/D0CP00918K, PaperPoorva Sharma, Jiyu Fan, Ashwini Kumar, Arvind Yogi, Yisheng Chai, Wei Ren, Shixun Cao, Caixia Wang, Chunlan Ma, Wei Tong, Nikolai Perov, Hao Yang (Right) EPR spectrum of TmFeO3 from 20 –300 K. (Left) (a) Asymmetry behavior w.r.t. temperature (K), (b) ΔHppvs. T, (c) Plot as ln( ΔHpp×T)vs. 1000/T, (d) DIN (inset representsχdcvs. T at different temperatures). 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: R...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - September 18, 2020 Category: Chemistry Authors: Poorva Sharma Source Type: research

Formation of n → π+ interaction facilitating dissociative electron transfer in isolated tyrosine-containing molecular peptide radical cations
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/D0CP00533A, PaperWai Kit Tang, Xiaoyan Mu, Mengzhu Li, Jonathan Martens, Giel Berden, Jos Oomens, Ivan K. Chu, Chi-Kit Siu IRMPD suggests existence of π-radicals of [FYGG]˙+ featuring the n → π+ interaction, which are reactive intermediates toward dissociative electron transfer. 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 - September 18, 2020 Category: Chemistry Authors: Wai Kit Tang Source Type: research

A probabilistic spin annihilation method for quantum chemical calculations on quantum computers
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Kenji Sugisaki, Kazuo Toyota, Kazunobu Sato, Daisuke Shiomi, Takeji Takui A probabilistic spin annihilation method based on the quantum phase estimation algorithm is presented for quantum chemical calculations on quantum computers. 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 - September 18, 2020 Category: Chemistry Authors: Kenji Sugisaki Source Type: research

A-priori Prediction of Complex Liquid-Liquid-Liquid Equilibria in Organic Systems using a Continuum Solvation Model
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP03225E, PaperPriyotosh Bairagya, Debashis Kundu, Tamal Banerjee Liquid-Liquid-Liquid equilibria (LLLE) is usually observed in many industrial processes primarily linked to Enhanced Oil Recovery techniques. However their measurements are complex and so are their computations. An inherently predictive... 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 - September 18, 2020 Category: Chemistry Authors: Priyotosh Bairagya Source Type: research

Linking interfacial work of deformation from deconvoluted macro-rheological spectrum to early stage healing in selected polyurethanes
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Vincenzo Montano, Michele Senardi, Sybrand van der Zwaag, Santiago J. Garcia The use of rheology and terminal flow relaxation times to predict healing behavior at long healing times is by now quite well accepted. In this work we go one step... 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 - September 18, 2020 Category: Chemistry Authors: Vincenzo Montano Source Type: research

The diffusion of doxorubicin drug molecules in silica nanoslits is non-Gaussian, intermittent and anticorrelated
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Amanda Diez Fernandez, Patrick Charchar, Andrey G. Cherstvy, Ralf Metzler, Michael Finnis In this study we investigate, using all-atom Molecular-Dynamics computer simulations, the in-plane diffusion of a doxorubicin drug molecule in a thin film of water confined between two silica surfaces. We... 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 - September 18, 2020 Category: Chemistry Authors: Amanda Diez Fernandez Source Type: research

Computational Study of the Rovibrational Spectrum of CO2 –N2
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP04186F, PaperErnesto Quintas-S ánchez, Richard Dawes, Xiao-Gang Wang, Tucker Carrington The CO$_2$--N$_2$ complex is formed from two key components of Earth's atmosphere, and as such, has received some attention from both experimental and theoretical studies. On the theory side, 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 - September 18, 2020 Category: Chemistry Authors: Ernesto Quintas-S ánchez Source Type: research

Short range order and network connectivity in amorphous AsTe 3 : A first principles, machine learning and XRD study
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP03383A, PaperGaelle Delaizir, andrea piarristeguy, Annie Pradel, Olivier Masson, Assil Bouzid The atomic scale structure of amorphous AsTe3is investigated through X-ray diffraction, first-principles molecular dynamics (FPMD), and machine learning interatomic potentials (ML-GAP) ob-tained by exploiting the ab-initio data. We obtain 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 - September 18, 2020 Category: Chemistry Authors: Gaelle Delaizir Source Type: research

Chemical Reactions of a CL-20 Crystal under Heat and Shock determined by ReaxFF Reactive Molecular Dynamics Simulations
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP02796K, PaperFuping Wang, Lang Chen, Deshen Geng, Jianying Lu, Junying Wu Studying the chemical reactions of hexanitrohexaazaisowurtzitane (CL-20) under heat and shock is helpful to understand its sensitivity and shock initiation mechanism. In this work, several molecular dynamics simulations were performed... 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 - September 18, 2020 Category: Chemistry Authors: Fuping Wang Source Type: research

Establishing the accuracy of density functional approaches for the description of noncovalent interactions in biomolecules
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP04137H, PaperMinho Kim, Tim Gould, Dario Rocca, Sebastien L ébegue Biomolecules have complex structures, and noncovalent interactions are crucial to determine their conformations and functionalities. It is therefore critical to be able to describe them in an accurate but efficient... 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 - September 18, 2020 Category: Chemistry Authors: Minho Kim Source Type: research

Hydrogenated Polycyclic Aromatic Hydrocarbons: Isomerism and aromaticity
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP04177G, PaperPaula Pla, Yang Wang, Fernando Mart ín, Manuel Alcami A simple model, based on connectivity matrices, is introduced to study the relative stability of hydrogenated polycyclic aromatic hydrocarbons (HPAHs). The model allows us to consider a very large number... 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 - September 17, 2020 Category: Chemistry Authors: Paula Pla Source Type: research

Towards Developing Efficient Metalloporphyrin-Based Hybrid Photocatalysts for CO2 Reduction; An Ab Initio Study
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP03279D, PaperAzar Ostovan, Nick Papior, Mansour Zahedi, Alireza Z. Moshfegh A series of thiophene-based donor-acceptor-donor (D –A–D) oligomer substituted metalloporphyrins (MPors) with different 3d central metal-ions (M=Co, Ni, Cu, and Zn) were systematically investigated to screen efficient hybrid photocatalysts for CO2... 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 - September 17, 2020 Category: Chemistry Authors: Azar Ostovan Source Type: research

Understanding the Luminescence Properties of Cu(I) Complexes: A Quantum Chemical Perusal
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP04654J, PaperNora L üdtke, Jelena Föller, Christel Maria Marian Electronic structures and excited-state properties of Cu(I) complexes with varying coordination numbers have been investigated by means of advanced quantum chemical methods. The computational protocol employs density functional-based methods for... 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 - September 17, 2020 Category: Chemistry Authors: Nora L üdtke Source Type: research

A versatile molecular logic system based on Eu(III) coordination polymer film electrodes combined with multiple properties of NADH
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP03020A, PaperWenting Wei, Jiaxuan Li, Huiqin Yao, Keren Shi, Hongyun Liu Herein, a new type of lanthanide coordination polymer film made up of europium (Eu(III)) and poly(N-methacryloylglycine) (Eu(III)-PMAG) was prepared on an ITO electrode surface driven by the coordination between N-methacryloylglycine... 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 - September 17, 2020 Category: Chemistry Authors: Wenting Wei Source Type: research

In silico study of structure and water dynamics in CNT/Polyamide nanocomposite reverse osmosis membranes
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP03864D, PaperQi-an Gu, Ke Li, Shanlong Li, Rui Cui, Lifen Liu, Chunyang Yu, Yuling Wang, Yongfeng Zhou, Guyu Xiao CNTs-based reverse osmosis membranes have long been regarded as one of the most promising candidates for water desalination. However, it is a pity that there is no complete understanding on... 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 - September 17, 2020 Category: Chemistry Authors: Qi-an Gu Source Type: research

First-principles investigation on the transport properties of quaternary CoFeRGa (R=Ti, V, Cr, Mn, Cu, and Nb) Heusler compounds
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP03226C, PaperBeibei Shi, Jingyu Li, Chi Zhang, Wenya Zhai, Shujuan Jiang, Wenxuan Wang, Dong Chen, Yuli Yan, Guangbiao Zhang, Peng-Fei Liu Heusler alloys CoFeRGa (R=Ti, V, Cr, Mn, Cu, and Nb) have similar chemical compositions, while exhibit remarkably distinct electronic structures, magnetism and transport properties. These structures cover an extensive 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 - September 17, 2020 Category: Chemistry Authors: Beibei Shi Source Type: research

Structural surface and thermodynamics analysis of nanoparticles with defects
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP03348K, PaperEdgardo Maximiliano Gavil án Arriazu, Rodrigo E Giménez, Oscar Alejandro Pinto In this work, we analyze the surface structure and the thermodynamics regarding the decorations of nanoparticles with defects, using statistical calculations and Monte Carlo simulations in a complementary way. 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 - September 17, 2020 Category: Chemistry Authors: Edgardo Maximiliano Gavil án Arriazu Source Type: research

Optoelectronic and photocatalytic applications of hBP-XMY (M=Mo, W; (X$\neq$Y)=S, Se, Te) van der Waals heterostructures
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP03926H, PaperTahani A. Alrebdi, Bin Amin Stacking of layers via weak van der Waals interactions is an important technique for tuning the physical properties and designing viable electronic products. Using first-principles calculations, the geometry, electronic structure,... 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 - September 17, 2020 Category: Chemistry Authors: Tahani A. Alrebdi Source Type: research

Resonant states in cyanogen NCCN
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP03333B, PaperPamir Nag, Roman Čurík, Michal Tarana, Miroslav Polášek, Masahiro Ehara, Thomas Sommerfeld, Juraj Fedor In a combined experimental and theoretical study we probe the transient anion states (resonances) in cyanogen. Experimentally, we utilize electron energy loss spectroscopy which reveals the resonance positions by monitoring... 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 - September 17, 2020 Category: Chemistry Authors: Pamir Nag Source Type: research

A motif for heteronuclear C ≡E (E = Si, Ge, Sn, Pb) bonding: Lewis acid-base pair strategy
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP02906H, PaperJing Xu, Haifeng Zheng, Wei Liu, Yihong Ding The design and characterization of heteronuclear group 14 C ≡E (E = Si, Ge, Sn, Pb) triple bonds have attracted intensive interest in the past decades. In current work, utilizing 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 - September 17, 2020 Category: Chemistry Authors: Jing Xu Source Type: research

Photoinduced electron transfer from carbon nanotubes to fullerenes: C60versus C70
Phys. Chem. Chem. Phys., 2020,22,19542-19548 DOI: 10.1039/D0CP03622F, PaperJia-Jia Yang, Zi-Wen Li, Xiang-Yang Liu, Wei-Hai Fang, Ganglong Cui Nonadiabatic dynamics simulations reveal interesting photoinduced electron transfer behaviors at interfaces of single-walled carbon nanotubes and fullerenes. 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 - September 16, 2020 Category: Chemistry Authors: Jia-Jia Yang Source Type: research

Effect of water on the oxidation of CO by a Criegee intermediate
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/D0CP02682D, PaperAmit Kumar, Subhasish Mallick, Pradeep Kumar The present work employs the CCSD(T)/CBS//M06-2X/aug-cc-pVTZ level of theory to investigate the effect of a water monomer and dimer on the oxidation of carbon-monoxide by a Criegee intermediate (CH2OO). 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 - September 16, 2020 Category: Chemistry Authors: Amit Kumar Source Type: research

An approach to calculate the free energy changes of surface reactions using free energy decomposition on ab initio brute-force molecular dynamics trajectories
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Jiayan Xu, Hao Huang, P. Hu To understand the mechanisms and kinetics of catalytic reactions in heterogeneous catalysis,ab initio molecular dynamics is one of the powerful methods used to explore the free energy surface (FES) of surface elementary steps. 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 - September 16, 2020 Category: Chemistry Authors: Jiayan Xu Source Type: research

Exceptional mechano-electronic properties in the HfN2 monolayer: a promising candidate in low-power flexible electronics, memory devices and photocatalysis
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/D0CP02999H, PaperManish Kumar Mohanta, I. S. Fathima, Abir De Sarkar The response of the electronic properties of the HfN2 monolayer to external perturbation such as strain and electric fields has been investigated using density functional theory calculations for its device-based applications and photocatalysis. 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 - September 16, 2020 Category: Chemistry Authors: Manish Kumar Mohanta Source Type: research

Glass transition behaviour of thin polymer films coated on the 3D networks of porous CNT sponges
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/D0CP02983A, PaperMin Wang, Jiapeng Zhang, Shenglin Zhou, Zhaohui Yang, Xiaohua Zhang The influence of the coexistence of a free surface and a polymer –substrate interface on the glass transition behaviour of polymer chains on CNT sidewalls. 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 - September 16, 2020 Category: Chemistry Authors: Min Wang Source Type: research

Enhanced ion diffusion induced by structural transition of Li-modified borophosphene
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/D0CP03247F, PaperShiping Wang, Wei Zhang, Cai Lu, Yanhuai Ding, Jiuren Yin, Ping Zhang, Yong Jiang Density functional theory (DFT) calculations have been carried out to investigate the performance of borophosphene in lithium-ion batteries. 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 - September 16, 2020 Category: Chemistry Authors: Shiping Wang Source Type: research

NMR parameters of FNNF as a test for coupled-cluster methods: CCSDT shielding and CC3 spin –spin coupling
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/D0CP02730H, PaperMicha ł Jaszuński, Stephan P. A. Sauer, Rasmus Faber, David J. D. Wilson NMR shielding and spin –spin coupling constants ofcis andtrans isomers of FNNF have been determined to near-quantitative accuracy fromab initio 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 - September 16, 2020 Category: Chemistry Authors: Micha ł Jaszuński Source Type: research

Theoretical Study on Catalytic Mechanism of Human Deoxyhypusine Hydroxylase
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP03598J, PaperJunkai Wang, Yan Ma, Xixi Wang, Ying Zhang, Hongwei Tan, Xichen Li, Guangju Chen Deoxyhypusine hydroxylase is a critical enzyme for hypusination of eukaryotic translation initiation factor 5A (eIF5A). Human deoxyhypusine hydroxylase (hDOHH) has a nonheme diiron active site that resembles both in structure... 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 - September 16, 2020 Category: Chemistry Authors: Junkai Wang Source Type: research

Electrical cell-to-cell communication using aggregates of model cells
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/C9CP06777A, PaperIssei Kasai, Yuki Kitazumi, Kenji Kano, Osamu Shirai Cell-to-cell communicationvia a local current caused by ion transport is elucidated using a model-cell system. 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 - September 16, 2020 Category: Chemistry Authors: Issei Kasai Source Type: research

Solvated Proton and the Origin of the High Onset Overpotential in the Oxygen Reduction Reaction on Pt(111)
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP04211K, PaperYuke Li, Zhifeng Liu For the oxygen reduction reaction (ORR) in acidic media, proton is a key component in the hydrogenation of O2, O, and OH. Modeling a proton requires the explicit account 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 - September 16, 2020 Category: Chemistry Authors: Yuke Li Source Type: research

A Numerical Investigation of the Effect of External Resistance and Applied Potential on the Distribution of Periodicity and Chaos in the Anodic Dissolution of Nickel
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP04238B, PaperCaio da Silva Rodrigues, Caio Guilherme Pereira dos Santos, Renan Carneiro Cavalcante de Miranda, Eduardo Parma, Hamilton Varela, Raphael Nagao The oscillatory electrodissolution of nickel is one among several reactions utilized as a model-system to study the emergence of oscillations and pattern formation in electrochemical interfaces, in addition to frequently... 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 - September 16, 2020 Category: Chemistry Authors: Caio da Silva Rodrigues Source Type: research

Robust Atomic-Structure of the 6x2 Reconstruction Surface of Ge(110) Protected by the Electronically Transparent Graphene Monolayer
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP03322G, PaperWenjing Chen, Xinxin Wang, Shujing Li, Chao Yan, Lin He, Ping Zhang, Yang Yu, Donglin Ma, Jiacai Nie, Ruifen Dou Wafer-scale growth of the unidirectional graphene monolayer on Ge surfaces has rejuvenated intense study of the surfaces and interfaces of semiconductors underneath graphene. Recently, it was reported that the Ge... 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 - September 16, 2020 Category: Chemistry Authors: Wenjing Chen Source Type: research

Three states global fittings with improved long range: singlet and triplet states of H+3
Phys. Chem. Chem. Phys., 2020, Advance Article DOI: 10.1039/D0CP04100A, PaperAlfredo Aguado, Octavio Roncero, Cristina Sanz-Sanz Full dimensional analytical fits of the coupled potential energy surfaces for the three lower singlet and triplet adiabatic states of H+3 are developed, providing analytic derivatives and non-adiabatic coupling matrix elements. 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 - September 16, 2020 Category: Chemistry Authors: Alfredo Aguado Source Type: research

Redox potentials along the redox-active low-barrier H-bonds in electron transfer pathways
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Keisuke Saito, Manoj Mandal, Hiroshi Ishikita Low-barrier H-bonds form when the pKa values of the H-bond donor and acceptor moieties are nearly equal. Here, we report redox potential (Em) values along two redox-active low-barrier H-bonds in... 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 - September 16, 2020 Category: Chemistry Authors: Keisuke Saito Source Type: research

Toward Lateral Heterostructures with Two-Dimensional MoX2H2 (X=As, Sb)
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP03530K, PaperRuishan Tan, Yanzi Lei, Luyan Li, Shuhua Shi The development of two-dimensional (2D) lateral heterostructures (LHs) with the with powerful tunability of electronic properties will be of great realistic significance for next-generation device applications. Herein, we report 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 - September 16, 2020 Category: Chemistry Authors: Ruishan Tan Source Type: research

Thermal dehydration of calcium sulfate dihydrate: Physico-geometrical kinetic modeling and influence of self-generated water vapor
Phys. Chem. Chem. Phys., 2020, Accepted Manuscript DOI: 10.1039/D0CP04195E, PaperShun Iwasaki, N. Koga Complex kinetic behaviors in the thermal dehydration of CaSO4∙2H2O under varying water vapor pressure (p(H2O)) conditions impel researchers in the field of solid-state kinetics to gain a more comprehensive understanding.... 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 - September 16, 2020 Category: Chemistry Authors: Shun Iwasaki Source Type: research