Results 71 to 80 of about 75,155 (342)

Electrodynamics of Amorphous Media at Low Temperatures

, 2005
Amorphous solids exhibit intrinsic, local structural transitions, that give rise to the well known quantum-mechanical two-level systems at low temperatures.
Doussineau P, Golding B, Mason WP, Peter G. Wolynes, Robert J. Silbey, Vassiliy Lubchenko§, Yu CC   +6 more
core   +1 more source

Broken-Symmetry Unrestricted Hybrid Density Functional Calculations on Nickel Dimer and Nickel Hydride [PDF]

, 2004
In the present work we investigate the adequacy of broken-symmetry unrestricted density functional theory (DFT) for constructing the potential energy curve of nickel dimer and nickel hydride, as a model for larger bare and hydrogenated nickel cluster ...
Art E. Cho, Cristian V. Diaconu, David L. Freeman, J. D. Doll, Kaldor A., Perdew J. P., Sugar J.   +6 more
core   +3 more sources

Low‐Symmetry Weyl Semimetals: A Path to Ideal Topological States

Advanced Functional Materials, EarlyView.
This study presents a theoretical framework for realizing ideal Weyl semimetals, where Weyl nodes are well‐isolated at the Fermi level. The approach is exemplified in the low‐symmetry material Cu2SnSe3, which exhibits tunable topological phases, current‐induced orbital magnetization, and a strong circular photogalvanic effect, making it a promising ...
Darius‐Alexandru Deaconu, Varun Shah, Rodion Vladimirovich Belosludov, Mohammad Saeed Bahramy   +3 more
wiley   +1 more source

Physicochemical Properties of Water in Contact with Nanobubbles Generated by CO2‐Hydrate Dissociation: An Investigation from Experiment and Molecular‐Dynamics Simulation

Advanced Materials Interfaces
The study investigates CO2‐nanobubbles (NBs) generated from gas‐hydrate dissociation, exploring their impact on the physicochemical properties of liquid water.
Parisa Naeiji, Mengdi Pan, Niall J. English   +2 more
doaj   +1 more source

Study of Spectroscopy and Thermodynamic Properties for Phoshours dioxide PO2 Molecular and Influence Study of Bond ( P-O ) on Spectroscopy Properties

مجلة بغداد للعلوم, 2012
In This research a Spectroscopic complement and Thermodynamic properties for molecule PO2 were studied . That included a calculation of potential energy . From the curve of total energy for molecule at equilibrium distance , for bond (
Baghdad Science Journal
doaj   +1 more source

Biological Activity of Selected Compounds from Annona muricata Seed as Antibreast Cancer Agents: Theoretical Study

Journal of Chemistry, 2020
Several natural products have been of help to humans, and its effect is noticeable in the medicinal world. Soursop with botanical name Annona muricata L. possesses antidiarrhea, anticold fever, antirheumatism, and antineuralgia properties.
Abel Kolawole Oyebamiji, Gideon Femi Tolufashe, Olubukola Monisola Oyawoye, Temitope A. Oyedepo, Banjo Semire   +4 more
doaj   +1 more source

Measuring excitation-energy transfer with a real-time time-dependent density functional theory approach

, 2013
We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from time-dependent ...
Appel, Heiko, Di Ventra, Massimiliano, Hofmann, Dirk, Kümmel, Stephan   +3 more
core   +1 more source

Dipole Moments of ff-Bonded Complexes

Croatica Chemica Acta, 1982
This paper deals with the information which can be obtained from dielectric measurements about the structure of H-bonded complexes in the liquid phase. In the first part the basic equations used in the determination of the dipole moments in the liquid phase are discussed. For pure polar liquid Onsager's equations lead to values of the moments which may
Huyskens, Pierre L., Siegel, Georges G.
openaire   +1 more source

Near‐Infrared Emitting Lanthanide Catecholate Giant Single Crystals – Morphology Control and Photon Down‐Conversion

Advanced Functional Materials, EarlyView.
Controlled syntheses of lanthanide coordination polymers based on the dihydroxybenzoquinone (DHBQ) organic linker afforded large single crystals of Ln‐DHBQ CPs (Ln = Yb, Nd). A novel structural variant of Yb‐DHBQ is identified by means of single crystal diffraction analysis.
Marina I. Schönherr, Alexander Biewald, Andre Mähringer, Thaddäus J. Koller, Peter Mayer, Markus Döblinger, Achim Hartschuh, Dana D. Medina   +7 more
wiley   +1 more source

Double Helical Plasmonic Antennas

Advanced Functional Materials, EarlyView.
Plasmonic double helical antennas funnel circularly polarized light to the nanoscale, offering strong chiroptical interaction and directional light emission. Extending a single helix design tool, this study combines numerical modeling with experimental validation, revealing large, broadband dissymmetry factors in the visible range.
Aleksei Tsarapkin, Luka Zurak, Krzysztof Maćkosz, Lorenz Löffler, Victor Deinhart, Ivo Utke, Thorsten Feichtner, Katja Höflich   +7 more
wiley   +1 more source