Concept
X-ray crystallography
Related publications (1,000)
Molecular simulation on two-dimensional nanoporous material for energy-efficient separation
The energy-consumption by the chemical and petrochemical industry in the European Union (EU) accounts for about quarter of its energy footprint. Approximately half of this energy goes toward chemical separation, currently dominated by thermally-driven pro ...
EPFL2023Multitarget-Directed Gallium(III) Tris(acyl-pyrazolonate) Complexes Induce Ferroptosis in Cancer Cells via Dysregulation of Cell Redox Homeostasis and Inhibition of the Mevalonate Pathway
A series of Ga(Q(n))(3) coordination compounds have been synthesized, where HQ(n) is 1-phenyl-3-methyl-4-RC(=O)-pyrazolo-5-one. The complexes have been characterized through analytical data, NMR and IR spectroscopy, ESI mass spectrometry, elemental analysi ...
AMER CHEMICAL SOC2023Jahn-Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allene
Majed Chergui, Camila Bacellar Cases Da Silveira, Rebecca Ann Ingle, Luca Longetti, Thomas Roland Barillot, Daniel Hollas, Ludmila Maria Diniz Leroy
Carbon K-edge resonant Auger spectra of gas-phase allene following excitation of the pre-edge 1s -> pi* transitions are presented and analysed with the support of EOM-CCSD/cc-pVTZ calculations. X-Ray absorption (XAS), X-ray photoelectron (XPS), valence ban ...
ROYAL SOC CHEMISTRY2023Complementary screening for quantum spin Hall insulators in two-dimensional exfoliable materials
Nicola Marzari, Davide Campi, Antimo Marrazzo, Davide Grassano
Quantum spin Hall insulators are a class of topological materials that has been extensively studied during the past decade. One of their distinctive features is the presence of a finite band gap in the bulk and gapless, topologically protected edge states ...
College Pk2023Inactivation mechanisms of influenza A virus under pH conditions encountered in aerosol particles as revealed by whole-virus HDX-MS
Athanasios Nenes, Tamar Kohn, Giovanni D'Angelo, Kalliopi Violaki, Ghislain Gilles Jean-Michel Motos, Aline Laetitia Schaub, Shannon Christa David, Walter Hugentobler, Jonathan Paz Montoya
Multiple respiratory viruses, including influenza A virus (IAV), can be transmitted via expiratory aerosol particles, and aerosol pH was recently identified as a major factor influencing airborne virus infectivity. Indoors, small exhaled aerosols undergo r ...
2023Steric and Electronic Effects Responsible for N,O- or N,N-Chelating Coordination of Pyrazolones Containing a Pyridine Ring in Ruthenium Arene Systems
Paul Joseph Dyson, Farzaneh Fadaei Tirani, Mouna Hadiji
Structural and electronic factors are crucial to rationalizethedifferent N,O or N,N chelating coordination of pyrazolones containinga pyridine ring. The reactivity of proligand 3-phenyl-1-(pyridin-2-yl)-5-pyrazolone(HLpy,ph) with the (arene)Ru(II) fragment ...
AMER CHEMICAL SOC2023Discriminating physiological from non‐physiological interfaces in structures of protein complexes: A community‐wide study
Bruno Emanuel Ferreira De Sousa Correia, Anthony Marchand, Emmanuel Doram Levy, Xiao Wang
Reliably scoring and ranking candidate models of protein complexes and assigning their oligomeric state from the structure of the crystal lattice represent outstanding challenges. A community-wide effort was launched to tackle these challenges. The latest ...
2023Supramolecular Polymer Brushes Grown by Surface-Initiated Atom Transfer Radical Polymerization from Cucurbit[7]uril-based Non-Covalent Initiators
Harm-Anton Klok, Friederike Katharina Metze, Irene Filipucci
Polymer brushes are densely grafted, chain end-tethered assemblies of polymers that can be produced via surface-initiated polymerization. Typically, this is accomplished using initiators or chain transfer agents that are covalently attached to the substrat ...
WILEY-V C H VERLAG GMBH2023