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The influence of model building schemes and molecular dynamics sampling on QM-cluster models: the chorismate mutase case study
Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D3CP06100K, PaperDonatus A. Agbaglo, Thomas J. Summers, Qianyi Cheng, Nathan J. DeYonker Most QM-cluster models of enzymes are constructed based on X-ray crystal structures, which limits comparison toin vivo structure and mechanism. This work introduces an MD to QM-cluster model workflow. 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 15, 2024 Category: Chemistry Authors: Donatus A. Agbaglo Source Type: research

Comparison of mechanochemical methods in the synthesis of binaphthol –benzoquinone based cocrystals
Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D3CP04713J, PaperSiddarth Nagapudi, Karthik Nagapudi Mechanochemical methods either under neat or liquid assisted conditions have proven to be successful in making the cocrystals with different stoichiometries. 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 15, 2024 Category: Chemistry Authors: Siddarth Nagapudi Source Type: research

Intra-host π–π interactions in crown ether complexes revealed by cryogenic ion mobility-mass spectrometry
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Ryosuke Ito, Keijiro Ohshimo, Fuminori Misaizu Conformations of dinaphtho-24-crown-8 complexes were investigated by cryogenic ion mobility-mass spectrometry. Theclosed conformers with short naphthalene –naphthalene distances were highly stabilized by intra-host π–π interaction. 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 15, 2024 Category: Chemistry Authors: Ryosuke Ito Source Type: research

Mechanochemical ignition of self-propagating reactions in equimolar Al –Ni powder mixtures and multilayers
Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D3CP05401B, PaperMaria Carta, Francesco Delogu Mechanochemical reactivity suggests an interesting parallel between equimolar Al –Ni powder mixtures and multilayers. 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 15, 2024 Category: Chemistry Authors: Maria Carta Source Type: research

On-Surface Polymerization Reactions of Dibrominated Hexaphenylbenzene Influenced by Densely Packed Self-assembly
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Hiroaki Ooe, Takashi Yokoyama Controlled bottom-up fabrication of molecular nanostructures through on-surface reactions of tailor-made precursors is of scientific and technological interest. Recently, on-surface polymerization reactions influenced by precursor self-assembly have been reported. Thus,... 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 15, 2024 Category: Chemistry Authors: Hiroaki Ooe Source Type: research

Unexpected Longer T1 Lifetime of 6-Sulfur Guanine than 6-Selenium Guanine: Solvent Effect from Hydrogen Bond to Brake the Triplet Decay
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00875H, PaperShaoting Liu, Yuhsuan Lee, Lingfang Chen, Jingheng Deng, Tongmei Ma, Mario Barbatti, Shuming Bai The decay of the T1 state to the ground state is an essential property of photosensitizers because it decides the lifetime of excited states and, thus, the time window 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 - April 15, 2024 Category: Chemistry Authors: Shaoting Liu Source Type: research

Hysteresis in memristors produces a conduction inductance and a conduction capacitance effects
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Juan Bisquert, J. B. Roldan, Enrique Miranda Memristors are devices in which the conductance state can be alternately switched between a high and a low value by means of a voltage scan. In general, systems containing 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 15, 2024 Category: Chemistry Authors: Juan Bisquert Source Type: research

Tofacitinib and Peficitinib inhibitors of Janus kinase for autoimmune diseases treatments: A Quantum Biochemistry Description
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D3CP06332A, PaperJackson Lima Amaral, Naiara Lucredi, Victor L. B. Fran ça, Samuel J. M. Santos, Francisco F. Maia, Pablo A. Morais, Pedro F. N. Souza, Jurandir F. Comar, Valder N. Freire Autoimmune inflammatory diseases, such as rheumatoid arthritis (RA) and ulcerative colitis are associated with uncontrolled production of cytokines leading to the pronounced inflammatory response of these disorders. The therapy is... 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, 2024 Category: Chemistry Authors: Jackson Lima Amaral Source Type: research

Two-dimensional monolayer C5-10-16: a metallic carbon allotrope as an anode material of high-performance sodium/potassium-ion batteries
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D3CP05553A, PaperWen-Chun Wang, Ya-Qun Dai, Tianle Zhao, Xiao-Juan Ye, Xiaohong Zheng, Ran Jia, Chun-sheng Liu Carbonaceous materials are promising candidates as anode materials for non-lithium-ion batteries (NLIBs) due to their appealing properties such as good electrical conductivity, low cost, and high safety. However, graphene, 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 12, 2024 Category: Chemistry Authors: Wen-Chun Wang Source Type: research

Modelling Bulk and Surface Characteristics of Cubic CeO2, Gd2O3, and Gadolinium-doped Ceria using a Partial Charge Framework
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Josef Maria Gallmetzer, Jakob Gamper, Felix Rainer Serafin Purtscher, Thomas Hofer The development and characterization of materials for solid oxide fuel cells (SOFC) is an important step towards sustainable energy technologies. This present study models cubic CeO2, Gd2O3, and gadolinium-doped ceria... 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, 2024 Category: Chemistry Authors: Josef Maria Gallmetzer Source Type: research

Polarization-dependent effects in vibrational absorption spectra of 2D finite-size adsorbate islands on dielectric substrates
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Benedikt Zerulla, Marjan Krsti ć, Shuang Chen, Zairan Yu, Dominik Beutel, Christof Holzer, Markus Nyman, Alexei Nefedov, Yuemin Wang, Thomas Mayerhöfer, Christof Wöll, Carsten Rockstuhl In the last years, Infrared Reflection-Absorption Spectroscopy (IRRAS) became a standard technique to study vibrational excitations of molecules. These investigations are strongly motivated by perspective applications in monitoring chemical processes.... 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, 2024 Category: Chemistry Authors: Benedikt Zerulla Source Type: research

Mechanochemical ignition of self-propagating reactions in equiatomic Al-Ni powder mixtures and multilayers
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D3CP05401B, PaperMaria Carta, Francesco Delogu This work addresses a long standing question in the field of mechanochemistry, namely the role of mesostructure in the ignition of self-propagating high-temperature reactions in exothermic chemical systems. In an... 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, 2024 Category: Chemistry Authors: Maria Carta Source Type: research

Raman scattering spectroscopy of MBE grown thin film topological insulator Bi2-xSbxTe3-ySey
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP01169D, PaperNiranjan Kumar, Nikolay Surovtsev, Pavel A. Yunin, D.V. Ishchenko, Ilya Milekhin, S.P. Lebedev, A.A. Lebedev, Oleg Tereshchenko BSTS thin films topological insulators was grown by MBE on the two different types of substrates i.e., Si (111) and SiC/graphene with Bi0.7Sb1.6Te1.8Se0.9 and Bi0.9Sb1.5Te1.8Se1.1, respectively. Crystallographic properties of BSTS... 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, 2024 Category: Chemistry Authors: Niranjan Kumar Source Type: research

Decoupling of Ion-Transport From Polymer Segmental Relaxation and Higher Ionic-Conductivity in Poly(ethylene oxide)/Succinonitrile Composite Based Electrolytes Having Low Lithium Salt Doping
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript DOI: 10.1039/D4CP00735B, PaperSandeep Kumar Sharma, Jaideep Mor Only limited enhancement in room-temperature ionic-conductivity for poly(ethylene oxide), PEO, based electrolytes is possible due to coupling between ionic-conductivity and segmental relaxation. In the present study, we have achieved ionic-conductivity... 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, 2024 Category: Chemistry Authors: Sandeep Kumar Sharma Source Type: research

Electronic and elastic properties of metastable Zr3N4: a joint experimental and theoretical study
Phys. Chem. Chem. Phys., 2024, Advance Article DOI: 10.1039/D3CP05917K, PaperYuhe Liu, Kunlun Wang, Nina Ge, Hui Sun, Bo Dai, Yong Wang The electronic structures and elastic properties of metastable Zr3N4 phases have been investigated using the first-principles calculations with the Heyd –Scuseria–Ernzerhof (HSE06) hybrid functional, in comparison with those of the stable ZrN 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. Chem. Phys. latest articles)
Source: RSC - Phys. Chem. Chem. Phys. latest articles - April 12, 2024 Category: Chemistry Authors: Yuhe Liu Source Type: research