Results 41 to 50 of about 43,553 (307)

Confinement and manipulation of atoms using short laser pulses [PDF]

, 1995
The force resulting from a position-dependent sequence of interactions with short counter-propagating pi-pulses of laser radiation can propel atoms towards the small region where the pulses overlap.
Freegarde, T.G.M., Hänsch, T.W., Walz, J.   +2 more
core   +1 more source

Dielectric Barrier Discharge Plasma Deoxidation of Natively Oxide Layer of Copper Powders in a Fluidized Bed

Advanced Engineering Materials, EarlyView.
This paper presents a novel approach to reducing oxide layers on metal powders using low‐temperature hydrogen dielectric barrier discharge plasmas at atmospheric pressure. Unlike conventional hydrogen‐plasma reductions, the powders do not contact the plasma directly.
Shukang Zhang, Annett Wollmann, Thomas Gimpel, Alfred P. Weber   +3 more
wiley   +1 more source

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

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

Toward Knowledge‐Based Workflows: A Semantic Approach to Atomistic Simulations for Mechanical and Thermodynamic Properties

Advanced Engineering Materials, EarlyView.
Knowledge‐based atomistic workflows are presented for mechanical and thermodynamic properties. By coupling modular simulations with ontology‐aligned metadata and provenance, Fe case studies on elastic behavior, defects, thermal properties, and Hall–Petch strengthening reveal how FAIR, queryable, and reusable simulation data can be generated. Mechanical
Abril Azócar Guzmán, Hoang‐Thien Luu, Sarath Menon, Tilmann Hickel, Nina Merkert, Stefan Sandfeld   +5 more
wiley   +1 more source

A Density Functional Theory‐Based Investigation of a pH‐ and Redox‐Driven Tristable [2]Rotaxane in CH2Cl2 Dilute Solution

ChemistryOpen
A recently synthesized pH‐ and redox‐driven tristable [2]rotaxane in dichloromethane solution (Angew. Chem. 2025, 64, e202414609) has been investigated within the framework of the Density Functional Theory DFT) in a polarizable and dielectric media via ...
Costantino Zazza, Nico Sanna, Stefano Borocci, Felice Grandinetti   +3 more
doaj   +1 more source

The strength of actinide–element bonds from the quantum theory of atoms-in-molecules

Dalton Transactions, 2015
Excellent correlation is found between standard QTAIM metrics and An–N bond lengths, and with N–N bond lengths and vibrational frequencies, but much poorer correlations exist with An–N and An–O interaction energies. Superior correlations are found between interaction energies and the change in the QTAIM charge on compound formation.
Huang, Qian-Rui, Kingham, Jennifer R, Kaltsoyannis, Nikolas; id_orcid 0000-0003-0293-5742   +2 more
openaire   +3 more sources

Novel schemes for the optical manipulation of atoms and molecules [PDF]

, 2009
The range of atoms which can be cooled by lasers is limited to those which have a closed two level structure. Several schemes have been proposed which aim to extend this range by using coherent control of the particle momenta, but none have yet been ...
Bateman, James
core  

DNA‐Templated 2D Heterostructures as Phototriggered Dynamic Nanohybrids: From Releasing Molecular Loads to Controlling Enzyme Biocatalytic Function

Advanced Functional Materials, EarlyView.
DNA strands are employed both as dynamic linkers and nanoscale templates for the integration of Ag2S nanoparticles on MoS2, which in turn imparted photothermal responsiveness; this feature permits the selective cargo (fluorophore, quantum dots or an enzyme) release from the MoS2 surface in response to local heat induced by light irradiation.
Kai Chen, Haosen Miao, Weiying Hong, Matteo Palma   +3 more
wiley   +1 more source