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Understanding 2p core-level excitons of late transition metals by analysis of mixed-valence copper in a metal –organic framework
Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D4CP00662C, PaperHan Wang, Gregory M. Su, Brandon R. Barnett, Walter S. Drisdell, Jeffrey R. Long, David Prendergast We simulated XAS with LR-TDDFT for Cu2+/Cu+ in MOF CuI-MFU-4l and revealed a larger 2p core-exciton binding energy for Cu2+, finding that corrections with self-consistent excited-state total energy differences provide accurate XAS peak alignment. 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 5, 2024 Category: Chemistry Authors: Han Wang Source Type: research

Counterion effects on the mesomorphic and electrochemical properties of guanidinium salts
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Max Ebert, Alyna Lange, Michael M üller, Eugen Wuckert, Frank Gießelmann, Tillmann Klamroth, Anna Zens, Andreas Taubert, Sabine Laschat A library of wedge-shaped 3,4,5-(tris(tetradecyloxy))phenylguanidinium saltsGua(14)X with different anions was prepared. The counter ion significantly affects the solution redox properties and the stability of the liquid crystalline phase. 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 - ...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 5, 2024 Category: Chemistry Authors: Max Ebert Source Type: research

Towards Molecular Alloys: Computational and Experimental Studies on (p-NCC6F4CNSeSeN)x(p-NCC6F4CNSSN)1-x
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00188E, PaperAsli Wehelie, Lara K Watanabe, Bin Zhang, Sahar Nikoo, Jeremy Michael Rawson The β-phase of the radical p-NCC6F4CNSSN (1β) crystallizes in the orthorhombic space group Fdd2 and orders as a canted antiferromagnet with TN = 36 K. Computational studies (B3LYP or M06-2X... 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 5, 2024 Category: Chemistry Authors: Asli Wehelie Source Type: research

Deep Mind 21 functional does not extrapolate to transition metal chemistry
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Heng Zhao, Tim Gould, Stefan Vuckovic The development of density functional approximations stands at a crossroad: while machine-learned functionals show potential to surpass their human-designed counterparts, their extrapolation to unseen chemistry lags behind. Here we assess... 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 5, 2024 Category: Chemistry Authors: Heng Zhao Source Type: research

Pb2[C2O6]-P-3m1: New insight into high pressure behavior of carbonates
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00395K, PaperMaksim Banaev, Dinara Sagatova, Nursultan Sagatov, Pavel Gavryushkin In the present study, based on the density functional theory and crystal structure prediction approaches, we found a new high-pressure structure of lead carbonate, named as Pb2[C2O6]-P-3m1. This structure differs... 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 5, 2024 Category: Chemistry Authors: Maksim Banaev Source Type: research

Elucidation on the extraction of trivalent actinides using DOHyA-HDEHP system- An experimental and theoretical approach
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP01012D, PaperElumalai Varathan, Rama Swami K, Parvathy N, Ramesh L. Gardas, Abigail G. Jennifer A combined solvent system composed of an acidic and neutral extractant is identified as an effective system for the mutual separation of lanthanides and actinides from nitric acid solutions. 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 - April 5, 2024 Category: Chemistry Authors: Elumalai Varathan Source Type: research

Quantum study of the ro-vibrational relaxation of HF by collision with 4He on a new potential energy surface
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D3CP05606F, PaperOtoniel Denis Alpizar, Alexandre Zanchet, Thierry Stoecklin The HF molecule is considered the main reservoir of fluorine in the interstellar medium (ISM). Also, the interactions of this molecule with the most common atoms and molecules in 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 - April 5, 2024 Category: Chemistry Authors: Otoniel Denis Alpizar Source Type: research

Ultrafast switching in spin field-effect transistors based on borophene nanoribbons
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00239C, PaperFarzaneh Ghasemzadeh, mohsen farokhnezhad, Mahdi Esmaeilzadeh Borophene, owing to the high mobility and long spin coherent length of its carriers, presents signi ficant opportunities in ultrafast spintronics. In this research, we investigate the spin-dependent conductance of 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 5, 2024 Category: Chemistry Authors: Farzaneh Ghasemzadeh Source Type: research

Spectral Analysis and Kinetic Modeling of Radioluminescence in Air and Nitrogen
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D3CP06198A, PaperElijah Rhea Jans, Ternan A Casey, Garrett J Marshall, Christopher Murzyn, Sivanandan S. Harilal, Benjamin S McDonald, Richard K. Harrison In this article we present a quantitative analysis of the second positive system of molecular nitrogen and first negative system of molecular nitrogen cation excited in the presence of ionizing... 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 5, 2024 Category: Chemistry Authors: Elijah Rhea Jans Source Type: research

Resonance energy transfer in orthogonally arranged chromophores: a question of molecular representation
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Richard Jacobi, Leticia Gonz ález Energy transfer between orthogonally arranged chromophores is typically considered impossible according to conventional F örster resonance energy transfer theory. Nevertheless, the disruption of orthogonality by nuclear vibrations can enable energy transfer,... 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 5, 2024 Category: Chemistry Authors: Richard Jacobi Source Type: research

Effect of Ionic Groups on the Morphology and Transport Properties of a Novel Perfluorinated Ionomer Containing Sulfonic and Phosphonic Acid Groups: A Molecular Dynamics Study
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00962B, PaperZongwei Zhang, Rui Cui, Xuesong Jiang, Chunyang Yu, Yongfeng Zhou Combining the phosphonic acid group with the sulfonic acid group in PEMs has been shown to be an effective strategy for improving the fuel cell performance. However, the interplay 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 5, 2024 Category: Chemistry Authors: Zongwei Zhang Source Type: research

Spin-polarized currents induced in antiferromagnetic polymer multilayered field-effect transistors
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00089G, PaperShih-Jye Sun, Miroslav Men šík, Petr Toman A theoretical construction of an antiferromagnetic polymer multilayered field-effect transistor was undertaken, and the evaluation of its spin-polarized currents ensued. The theoretical calculations involving self-consistent solutions for spin-charge carriers 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 5, 2024 Category: Chemistry Authors: Shih-Jye Sun Source Type: research

Computation of Overhauser Dynamic Nuclear Polarization processes reveals fundamental correlation between water dynamics, structure, and solvent restructuring entropy
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Dennis Charles Robinson Brown, Thomas Reed Webber, Thomas M. Casey, John Mark Franck, M. Scott Shell, Songi Han Hydration water dynamics, structure, and thermodynamics are crucially important to understand and predict water-mediated properties at molecular interfaces. Yet experimentally and directly quantifying water behavior locally near interfaces at 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 - April 4, 2024 Category: Chemistry Authors: Dennis Charles Robinson Brown Source Type: research

Self-assembled molecular network with waterwheel-like architecture: experimental and theoretical evaluation toward electron transport capabilities for optoelectronic devices
Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D4CP00390J, PaperKrishan Kumar, Anirban Karmakar, Diksha Thakur, Dipanshu Sharma, Feng-Rong Chen, Varsha Verma, Mangey Ram Nagar, Jwo-Huei Jou, Subrata Banik, Subrata Ghosh The development of four molecular systems as electron transport materials and with fascinating self-assembled network is reported. 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 4, 2024 Category: Chemistry Authors: Krishan Kumar Source Type: research

The effect of water in THF/water mixtures on CMC, aggregation sizes, and fluorescence quenching of a new calix[4]resorcinarene macrocycle
This study explores how water content modulates the self-assembly and fluorescence behavior of a novel calixarene,C1. 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 4, 2024 Category: Chemistry Authors: Mar ía Virginia Sosa Source Type: research