Results 41 to 50 of about 40,239 (260)

Chemical bonding in the quantum and classical models

Salud, Ciencia y Tecnología - Serie de Conferencias
Many questions arise when writing reaction mechanisms, and therefore require answers for which the molecular formulas of the different species, reagents or intermediates, conform to the rules of classical and quantum models for the construction of different species, and show single, double or triple bonds, non-bonding doublets, electron vacancies and ...
Lahbib Abbas, Lahcen Bih, Abdessamad Mezdar Abdessamad Mezdar, Khalid Sellam, Ilyas Jalafi, Zahra Ramzi   +5 more
openaire   +2 more sources

Quantum dynamical effects of vibrational strong coupling in chemical reactivity

Nature Communications, 2023
Recent experiments suggest that ground state chemical reactivity can be modified when placing molecular systems inside infrared cavities where molecular vibrations are strongly coupled to electromagnetic radiation.
Lachlan P. Lindoy, Arkajit Mandal, David R. Reichman   +2 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

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

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

Scaling active spaces in simulations of surface reactions through sample-based quantum diagonalization

Scientific Reports
Quantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schrödinger equation for reagent and product states of most relevant chemical processes is, however, unfeasible.
Marco Antonio Barroca, Tanvi P. Gujarati, Vidushi Sharma, Rodrigo Neumann Barros Ferreira, Young-Hye Na, Maxwell Giammona, Antonio Mezzacapo, Benjamin Wunsch, Mathias B. Steiner   +8 more
doaj   +1 more source

In silico and in vitro exploration of a tyrosinase for biocatalytic production of catechols

FEBS Open Bio, EarlyView.
Tyrosinase from Ralstonia pseudosolanacearum is a promising biocatalyst for producing valuable catechols from monophenol substrates. This tyrosinase is uniquely suited to this due to its high monophenolase : diphenolase ratio. We combined in silico docking and in vivo kinetic characterisation of this tyrosinase with 11 industrially relevant monophenols,
James Britton, Fang Zhao, Reeta Davis, Meg Walsh, Kevin E O'Connor, David O'Connell, Tanja Narancic   +6 more
wiley   +1 more source

Adenosine triphosphate as a modulator of protein interactions and stability

FEBS Open Bio, EarlyView.
ATP is best known as the cell's energy currency, but it also shapes how proteins fold, interact, aggregate and form biomolecular condensates. This review explains the emerging physical principles behind these effects, including weak binding to charged protein regions, magnesium‐dependent behaviour and concentration‐dependent control of protein ...
Shuyuan Tan, Robin Curtis
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

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