Results 61 to 70 of about 1,035,532 (286)

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

Refinement of amino‐acid conformation vs. difference density maps in time‐resolved serial femtosecond crystallography data analysis

FEBS Open Bio, EarlyView.
The dFoCC pipeline starts with observed DED and resting‐state coordinates, which are then used to generate a library of triggered states. Correlation analysis of the calculated DED features of each candidate vs observed DED permits quantitative evaluation of candidate structural quality.
Meng Iao Fong, Yuhei Hosokawa, Lars Oliver Essen, Manuel Maestre‐Reyna   +3 more
wiley   +1 more source

Chemical Compass Model for Avian Magnetoreception as a Quantum Coherent Device [PDF]

Physical Review Letters, 2013
It is known that more than 50 species use the Earth's magnetic field for orientation and navigation. Intensive studies particularly behavior experiments with birds, provide support for a chemical compass based on magnetically sensitive free radical reactions as a source of this sense.
Cai, Jianming, Plenio, Martin B.
openaire   +3 more sources

Molecular characterization of covRS mutations in M1UK Streptococcus pyogenes

FEBS Open Bio, EarlyView.
Group A Streptococcus (GAS) acquires covRS mutations driving a hypervirulent bacterial state, frequently associated with invasive disease‐like necrotizing fasciitis. We demonstrate that the newly emerged M1UK GAS lineage can also acquire these mutations.
Jarrad Pritchard, Emma‐Jayne Proctor, Jiawa Wang, Nikolas P. Johnston, Andrew Hayes, Georgia McCorkell, Haibo Yu, Jai Tree, Mark R. Davies, Mark J. Walker, Ronald Sluyter, Stephan Brouwer, Martina L. Sanderson‐Smith   +12 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

Effect of terahertz irradiation on DNA damage repair in living cells

FEBS Open Bio, EarlyView.
We investigated the effect of terahertz (THz) wave irradiation on DNA double‐strand break (DSB) repair in living cells. We found that THz irradiation enhanced DSB repair at specific frequencies, whereas heat treatment inhibited it, indicating that this effect is nonthermal and frequency‐specific.
Yuya Ueno, Shota Yamazaki, Hiromichi Hoshina, Masahiko Harata   +3 more
wiley   +1 more source

Accelerating reaction rate predictions: a machine learning approach using a novel quantum chemical property for nucleophilic aromatic substitutions

Machine Learning: Science and Technology
Accurately predicting reaction rate coefficients is crucial for various chemical engineering tasks, such as kinetic modeling and drug synthesis planning. Traditional methods like group additivity and rate rules have limitations, prompting the exploration
Lowie Tomme, István Lengyel, Florence H Vermeire, Christian V Stevens, Kevin M Van Geem   +4 more
doaj   +1 more source

Quantum chemical modeling of electrochromism of tungsten oxide films

The Journal of Chemical Physics, 2006
A cluster model is proposed to describe the excitations in solid tungsten oxide. The density-functional theory approach is used to calculate the ground-state electronic structure of the model cluster and its optimum geometry; subsequently, time-dependent density-functional theory calculations are performed to obtain the oscillator strengths and ...
Brocławik, Ewa, Góra, Artur, Liguzinski, P., Petelenz, Piotr, Witek, A.   +4 more
openaire   +3 more sources

Three Concepts of Chemical Closure and their Epistemological Significance [PDF]

, 2010
Philosophers have long debated ‘substrate’ and ‘bundle’ theories as to how properties hold together in objects ― but have neglected to consider that every chemical entity is defined by closure of relationships among components ― here designated ‘Closure ...
Earley, Joseph E.
core  

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