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Sorting drug conformers in enzyme active sites: the XTB way
Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D4CP00930D, PaperBun Chan, William Dawson, Takahito Nakajima An assessment of low-cost computational chemistry methods reveals the outstanding performance of XTB1 for calculating relative binding energies of chemically similar systems, notably conformers of substrates in enzyme active sites. 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 10, 2024 Category: Chemistry Authors: Bun Chan Source Type: research

A wealth of structures for the Ge2H2+ radical cation: comparison of theory and experiment
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Ethan J. Poncelet, Henry F. Mull, Yohannes Abate, Gregory H. Robinson, Gary E. Douberly, Justin M. Turney, Henry F. Schaefer From left to right and top to bottom, the five Ge2H2+ structures are shown:trans, monobridged, butterfly, germylidene, and linear. 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 10, 2024 Category: Chemistry Authors: Ethan J. Poncelet Source Type: research

Reactions of Gas-phase Uranyl Formate/Acetate Anions: Reduction of Carboxylate Ligands to Aldehydes by Intra-complex Hydride Attack
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00823E, PaperAmanda R Bubas, Irena J. Tatosian, Anna Iacovino, Theodore A. Corcovilos, Michael J. van Stipdonk In a previous study, electrospray ionization, collision-induced dissociation (CID), and gas-phase ion-molecule reactions were used to create and characterize ions derived from homogeneous precursors composed of uranyl cation (UVIO22+) coordinated... 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 10, 2024 Category: Chemistry Authors: Amanda R Bubas Source Type: research

Electronic structure and thermodynamic approaches to the prospect of super abundant vacancies in δ-Pu
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Alexander Mu ñoz, Ivana Matanovic, Brendan Gifford, Sven Rudin, Troy Holland, Travis Jones In this manuscript, we use density functional theory to develop thermodynamic models for super abundant vacancy (SAV) formation in delta-Pu. We find that the formation of a hydride phase will occur before reaching the H pressures needed to form a SAV 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 - Phys. Chem. Ch...
Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 10, 2024 Category: Chemistry Authors: Alexander Mu ñoz Source Type: research

Laser power and high-temperature dependent Raman studies of layered bismuth and copper-based oxytellurides for optoelectronic applications
Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D4CP00562G, PaperPrabhukrupa C. Kumar, Subrata Senapati, Monalisa Pradhan, Gopal K. Pradhan, Ramakanta Naik Bi and Cu-based layered oxytelluride nanosheets are preparedvia a facile microwave-mediated method. High temperature and laser power-dependent Raman studies of these nanosheets show the variation in different Raman bands. 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 10, 2024 Category: Chemistry Authors: Prabhukrupa C. Kumar Source Type: research

The structural, optical and photovoltaic properties of Zn-doped MAPbI2Br perovskite solar cells
Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D3CP06299F, PaperM. I. Khan, Saddam Hussain, Badriah S. Almutairi, A. Dahshan, Ali Mujtaba, Syed Muhammad Ahmad Doping Zn in MAPbI2Br reduces band gap, increases refractive index, and lowers extinction coefficient, enhancing solar cell performance. 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 10, 2024 Category: Chemistry Authors: M. I. Khan Source Type: research

Enhanced intramolecular charge transfer and near-infrared fluorescence in 4-dimethylamino-chalcone analogues through extended conjugation: synthesis, photophysical properties, and theoretical modelling
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00289J, PaperBalqees S. Al-Saadi, A. Ramadan Ibrahim, John Husband, Ahmed H. Ismail, Younis Baqi, Osama K. Abou-Zied The distinctive characteristics of near-infrared fluorescent organic molecules render them indispensable across diverse applications, from energy harvesting to bioimaging and sensing technologies. In this work, we continue our investigation 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 - April 10, 2024 Category: Chemistry Authors: Balqees S. Al-Saadi Source Type: research

Collision induced unfolding and molecular dynamics simulations of norovirus capsid dimers reveal strain-specific stability profiles
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Maxim N Brodmerkel, Lars Thiede, Emiliano De Santis, Charlotte Uetrecht, Carl Caleman, Erik Marklund Collision induced unfolding is a method used with ion mobility mass spectrometry to examine protein structures and their stability. Such experiments yield information about higher order protein structures, yet are... 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 10, 2024 Category: Chemistry Authors: Maxim N Brodmerkel Source Type: research

New insights into the photocyclization reaction of a popular diarylethene switch: a nonadiabatic molecular dynamics study
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D3CP06256B, PaperMiko łaj Martyka, Joanna Jankowska Diarylethene (DAE) molecular switches continue to attract attention of researchers for over 20 years. Their remarkable photophysical properties grant them countless applications in photonics and molecular technologies. However, despite extensive... 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 10, 2024 Category: Chemistry Authors: Miko łaj Martyka Source Type: research

Molecular machines working at interfaces: physics, chemistry, evolution and nanoarchitectonics
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Katsuhiko Ariga, Jingwen Song, Kohsaku Kawakami As a post-nanotechnology concept, nanoarchitectonics combines nanotechnology with advanced materials science. Molecular machines made by assembling molecular units and their organizational bodies are also products of nanoarchitectonics. They can be... 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 10, 2024 Category: Chemistry Authors: Katsuhiko Ariga Source Type: research

Two-dimensional half-metals MSi2N4 (M=Al,Ga,In,Tl) with intrinsic p-type ferromagnetism and ultrawide bandgap
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D3CP05940E, PaperYimin Ding, YiQi Huo, Gaojing Fang, Luo Yan, Yu Wu, Liujiang Zhou Intrinsic half-metallic nanomaterial with 100% spin polarization is highly demanded for nextgeneration spintronic devices. Here, by using first-principles calculations, we have designed a kind of new two-dimensional (2D)p-type half-metals,... 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 10, 2024 Category: Chemistry Authors: Yimin Ding Source Type: research

Prediction of superhard C1+xN1-x compounds with metal-free magnetism and narrow band gaps †
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00256C, PaperHaiping Wu, Yunhao Zheng, Erjun Kan, Yan Qian The scarcity of superhard materials with magnetism or a narrow band gap, despite their potential applications in various fields, makes it desirable to design such materials. Here, a series 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 10, 2024 Category: Chemistry Authors: Haiping Wu Source Type: research

Theoretical insight into the rearrangement of sulfur atoms on the Ni- and Cu-doped MoS2 S-edge induced by hydrogen adsorption under HDS reaction conditions
Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D4CP00418C, PaperAlba B. Vidal, Oscar Hurtado-Aular, Jos é Luis Peña-Mena, Rafael Añez, Aníbal Sierraalta Density functional theory (DFT) calculations and an atomistic thermodynamic approach were used to study the geometric rearrangement of sulfur atoms on the Ni- and Cu-doped MoS2 S-edge upon hydrogen adsorption. 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 9, 2024 Category: Chemistry Authors: Alba B. Vidal Source Type: research

A novel two-dimensional Janus TiSiGeN4 monolayer with N vacancies for efficient photocatalytic nitrogen reduction
Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D3CP06302J, PaperZhe Sun, Rongfeng Guan, Huimin Li, Shilong Feng, Lin Ma, Qianqian Shen, Lixia Ling, Husheng Jia, Jinbo Xue A 2D Janus structure facilitates photogenerated carrier separation and transport, and N vacancies promote the adsorption and activation of N2 molecules. These two synergistically achieve efficient photocatalytic nitrogen reduction. 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 9, 2024 Category: Chemistry Authors: Zhe Sun Source Type: research

Nuclear Spin Alignment of Sodium Ions via Electric Field Gradients in Phospholipid Membranes
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D3CP06207D, PaperYu Zheng, Quansheng Ren The electric field gradient (EFG) has the potential to control both the direction and energy levels of nuclear spins greater than 1/2, a phenomenon known as Nuclear Electric Resonance. Sodium... 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, 2024 Category: Chemistry Authors: Yu Zheng Source Type: research