Results 51 to 60 of about 199,150 (290)

A light‐triggered Time‐Resolved X‐ray Solution Scattering (TR‐XSS) workflow with application to protein conformational dynamics

FEBS Open Bio, EarlyView.
Time‐resolved X‐ray solution scattering captures how proteins change shape in real time under near‐native conditions. This article presents a practical workflow for light‐triggered TR‐XSS experiments, from data collection to structural refinement. Using a calcium‐transporting membrane protein as an example, the approach can be broadly applied to study ...
Fatemeh Sabzian‐Molaei, Fredrik Orädd, Konstantinos Magkakis, Magnus Andersson   +3 more
wiley   +1 more source

Formation of Cyanoformaldehyde in the interstellar space

, 2013
Cyanoformaldehyde (HCOCN) molecule has recently been suspected towards the Sagittarius B2(N) by the Green Bank telescope, though a confirmation of this observation has not yet been made.
Chakrabarti, Sandip K., Chakrabarti, Sonali, Das, Ankan, Majumdar, Liton, Saha, Rajdeep   +4 more
core   +1 more source

A general kinetic model for the photothermal oxidation of polypropylene [PDF]

, 2014
A general kinetic model for the photothermal oxidation of polypropylene has been derived from the basic auto-oxidation mechanistic scheme in which the main sources of radicals are the thermolysis and photolysis of the most unstable species, i.e ...
COLIN, Xavier, DESNOUX, Eric, FRANÇOIS-HEUDE, Alexandre, RICHAUD, Emmanuel   +3 more
core   +3 more sources

Quantum‐chemical modeling of squaric acid ferroelectric behavior

International Journal of Quantum Chemistry, 2010
AbstractThe properties of layered 2d‐ferroelectric and at the same time 3d‐antiferroelectric materials H2C4O4/D2C4O4 are studied by quantum‐chemical approach using pseudospin formalism in frames of Ising‐type model Hamiltonian with tunneling terms.
Dolin S.P., Levin A.A., Mikhailova T.Yu., Solin M.V., Zinova N.V.   +4 more
openaire   +3 more sources

Analysing the significance of small conformational changes and low occupancy states in serial crystallographic data

FEBS Open Bio, EarlyView.
This protocol paper outlines methods to establish the success of a time‐resolved serial crystallographic experiment, by means of statistical analysis of timepoint data in reciprocal space and models in real space. We show how to amplify the signal from excited states to visualise structural changes in successful experiments.
Jake Hill, Yelyzaveta Pulnova, Elke De Zitter, Helen M. Ginn, Briony A. Yorke   +4 more
wiley   +1 more source

Modeling of orthosilicate and methanesulfonic acid clusters in aqueous solution

Фізика і хімія твердого тіла, 2023
In the work using the quantum-chemical modeling method, the possibility of binding orthosilicate acid with different amounts of methanesulfonate anions was considered. It was demonstrated that methanesulfonic acid forms two hydrogen bonds with a molecule
A.H. Mandryka, O.O. Pasenko, V.H. Vereschak, Y.S. Osokin   +3 more
doaj   +1 more source

Modeling electrolytically top gated graphene [PDF]

, 2009
We investigate doping of a single-layer graphene in the presence of electrolytic top gating. The interfacial phenomena is modeled using a modified Poisson-Boltzmann equation for an aqueous solution of simple salt.
A. Abrashkin, A. Das, A.A. Kornyshev, A.H. Castro Neto, A.J. Bard, D.R. Kauffman, F. Chen, F. Giannazzo, F. Schedin, I. Borukhov, I. Heller, I. Radovic, J. Fernandez-Rossier, J. Guo, J. Kong, J.L. Xia, J.T. Robinson, L.A. Ponomarenko, M. Abramowitz, M. Kruger, M.S. Kilic, Nitin Upadhyaya, P.K. Ang, S. Adam, S. Rosenblatt, S. Sonde, T. Fang, Y.W. Tan, Z. L. Mišković   +28 more
core   +3 more sources

Mechanochemical Synthesis and Characterization of Nanostructured ErB4 and NdB4 Rare‐Earth Tetraborides

Advanced Engineering Materials, Volume 27, Issue 6, March 2025.
ErB4 and NdB4 nanostructured powders are produced by mechanochemical synthesis. 5 h mechanical alloying and 4 M HCl acid leaching are used in the production. ErB4 and NdB4 powders exhibit maximum magnetization of 0.4726 emu g−1 accompanied with an antiferromagnetic‐to‐paramagnetic phase transition at about TN = 18 K and 0.132 emu g−1 with a maximum at ...
Burçak Boztemur, Faruk Kaya, Bora Derin, Mustafa Lütfi Öveçoğlu, Ju Li, Duygu Ağaoğulları   +5 more
wiley   +1 more source

The computer quantum chemical modeling of basic magnesium carbonate stabilized by biopolymers

Современная наука и инновации
As part of this work, computer quantum chemical modeling of the stabilization of basic magnesium carbonate by biopolymer molecules: hydroxyethylcellulose, methylcellulose, chitosan and hyaluronic acid was carried out.
A. V. Blinov, A. A. Gvozdenko, A. B. Golik, M. A. Kolodkin, M. A. Pirogov   +4 more
doaj   +1 more source

Structure, Thermal Properties and Proton Conductivity of the Sulfonated Polyphenylquinoxalines

Membranes, 2022
This paper briefly reviews the results of scientific research on the proton conductivity of sulfonated polyphenylquinoxalines. Synthesis, structure (IR spectroscopy, SEM, quantum-chemical modeling, molecular weight distribution), moisture capacity ...
Anna V. Pisareva, Nataliya M. Belomoina, Elena G. Bulycheva, Mikhail M. Ilyin, Evgeniya Y. Postnova, Rostislav V. Pisarev, Tatiana S. Zyubina, Alexander S. Zyubin, Alexander I. Karelin, Yury A. Dobrovolsky   +9 more
doaj   +1 more source