Results 31 to 40 of about 41,596 (260)

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

Interacting Quantum Atoms Analysis of Covalent and Collective Interactions in Single Elongated Carbon–Carbon Bonds

Molecules
Chemical bonds among carbon atoms are central to chemistry. A general working principle regarding these interactions is that these contacts become stronger as the carbon atoms become closer to each other. Nevertheless, there are long, yet strong single C–
Antonio Bonesana-Espinoza, José Manuel Guevara-Vela, Evelio Francisco, Tomás Rocha-Rinza, Ángel Martín Pendás   +4 more
doaj   +1 more source

Welcome to Atoms: A New Open Access Journal

Atoms, 2012
There is no doubt that it is an exciting time to be studying quantum properties of atoms, molecules, and nuclei. Increasingly deep connections between long-established fields: “atomic physics”, “molecular physics”, “chemical physics”, “nuclear physics”, “
James F. Babb
doaj   +1 more source

Quantum-mechanical calculation of the structural and energetic characteristics of the fluorinealcanes

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2023
Within the «quantum theory of atoms in molecules» the charge q and volume V of topological atoms A and atomic groups R of fluorinated molecules of ethanes C2HmFk, where 0 ≤ m, k ≤ 6 and m+k = 6 and propanes C3HmFk, where 0 ≤ m, k ≤ 8, m+k = 8, has been
A.V. Kotomkin, Yu.D. Orlov
doaj   +1 more source

Heterotropic regulation and negative homotropic cooperativity

FEBS Open Bio, EarlyView.
We identified a structural module common to some proteins that couple negative cooperativity with heterotropic regulation, two features that rarely coexist. These proteins are ring‐like and present an ordered asymmetry whereby noncontacting subunits are symmetric, and their tertiary structure differs from that of contacting subunits.
Veronica Morea, Francesco Angelucci, Federica Arnesano, Gianmarco Pascarella, Patrizio Di Micco, Andrea Bellelli   +5 more
wiley   +1 more source

Cooperation of Peripheral Hydrogen Atoms for the Stabilization of Aachno-pentaborane (11) with Small Molecules: Hydrogen Bonds and Dihydrogen Bonds

Orbital: The Electronic Journal of Chemistry, 2023
Post-Hartree-Fock calculations performed at the MP2/aug-cc-pVDZ level of theory has been used to analyze the formation of intermolecular complexes between B5H11 and W = CO, NCH, NH3, H2O or HOCH3.
Maryam Salehnassaj, Mohsen Nikoorazm, Abedien Zabardasti, Hamid Goudarziafshar, Boaz Galdino Oliveira   +4 more
doaj   +1 more source

Recent insights into the molecular mechanism of ubiquinol oxidation by cytochrome bc1

FEBS Open Bio, EarlyView.
The review reflects on the mechanism of the catalytic reaction in cytochrome bc1: the electron bifurcation that involves the separation of two electrons derived from the quinol oxidation to opposite sides of the enzyme across the membrane. This review summarizes the long‐standing effort to understand the mechanism of quinol oxidation catalyzed by ...
Anna Wójcik‐Augustyn, Artur Osyczka, Marcin Sarewicz   +2 more
wiley   +1 more source

DFT investigation of adsorptions of C2×2 and C2×4 (X=H, F) molecules on Ni-decorated Mg4O4 nanoclusters

Chemical Physics Impact
In this research, adsorptions of C2×2 and C2×4 (X = H, F) molecules on the Mg4O4 cluster and Ni-decorated Mg4O4 nanoclusters was inspected at the LC-ωPBE/6–311G(d,p) level of theory. Energetic aspects of adsorption process were exemplified.
Shahin Abasaltian, Reza Ghiasi, Sahar Baniyaghoob   +2 more
doaj   +1 more source

Anomeric Effect in Halogenated Methanols: A Quantum Theory of Atoms in Molecules Study

The Journal of Physical Chemistry A, 2013
The quantum theory of atoms in molecules (QTAIM) has been used to analyze the gauche conformational preference of fluoromethanol and chloromethanol. The analysis of the total atomic population and localization and delocalization indices show trends that are not in line with the hyperconjugative explanation.
Ferro Costas, David, Vila Vilariño, Antonio, Mosquera Castro, Ricardo Antonio   +2 more
openaire   +3 more sources

Fostering Innovation: Streamlining Magnetocaloric Materials Research by Digitalization

Advanced Engineering Materials, EarlyView.
Magnetocaloric cooling (MCE) is an environmentally friendly refrigeration method with great potential. Optimizing MCE materials involves the preparation and screening of large quantities of samples, which in turn generates a large amount of data. A digitalization approach is presented that uses ontologies, knowledge graphs, and digital workflows to ...
Simon Bekemeier, Moritz Blum, Luana Caron, Alisa Chirkova, Philipp Cimiano, Basil Ell, Inga Ennen, Michael Feige, Maik Gaerner, Thomas Hilbig, Andreas Hütten, Günter Reiss, Tapas Samanta, Sonja Schöning, Christian Schröder, Lennart Schwan, Chris Taake, Martin Wortmann   +17 more
wiley   +1 more source