Results 151 to 160 of about 293,931 (317)

GRAPH2MAT: UNIVERSAL GRAPH TO MATRIX CONVERSION FOR ELECTRON DENSITY PREDICTION

Electron density is a fundamental observable of an atomic system from which all ground state properties can be computed. As a prediction target for machine learning models, electron density is often represented on a dense real space grid, which is data ...
Alberto, Garcia, Pol, Febrer, Peter, Jørgensen, Pablo, Ordejon, Arghya, Bhowmik, Miguel, Pruneda   +5 more
core   +1 more source

Unitary-Group Approach to Reduced Density-Matrices .2. One-Electron Charge and Spin-Density Algebra

, 1993
The structure of the algebra generated by one-electron charge and spin density operators with an appropriately defined convolution product is investigated in the context of the unitary group approach (UGA) to the many-electron correlation problem.
Paldus, J, Gould, MD
core   +1 more source

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

Quantitative Convergent Beam Electron Diffraction and Charge Density Studies [PDF]

, 2003
Very accurate low-order structure factors have been measured in copper, magnesium and strontium titanate using quantitative convergent beam electron diffraction (QCBED).
Friis, Jesper
core  

Charge-Transfer Complexes:  Stringent Tests for Widely Used Density Functionals

, 2016
Density functional calculations are reported for charge-transfer complexes (CT), also called electron donor−acceptor systems, formed from ethylene or ammonia interacting with a halogen molecule (C2H4···X2, NH3···X2, X = F, Cl, Br, and I).
Alberto Vela (618613), Dennis R. Salahub (1376931), Eliseo Ruiz (1400890)   +2 more
core   +1 more source

Exploring Curvature Effects in Direct‐Written 3D Curved Hollow Magnetic Nanoshells

Advanced Functional Materials, EarlyView.
Fabricated by a hybrid FEBID/CVD method, 3D PtC/Co3Fe core–shell heterostructures with engineered curvature and shell thickness exhibit complex reversal modes with axially symmetric N'eel‐type domain walls. XMCD‐PEEM combined with full‐scale micromagnetic simulations reveal how curvature and thickness govern the domain wall energy landscape and shape ...
Oleksii M. Volkov, Fabrizio Porrati, Florian Kronast, Riccardo Hertel, Pavlo Makushko, Olha Bezsmertna, Alexander Kuprava, Mohamad‐Assaad Mawass, Sven Barth, Michael Huth, Denys Makarov   +10 more
wiley   +1 more source

VHDL-AMS implementation of a numerical ballistic CNT model for logic circuit simulation

, 2008
This paper introduces a novel numerical carbon nanotube transistor (CNT) modelling approach which brings in a flexible and efficient cubic spline non-linear approximation of the non-equilibrium mobile charge density.
Dafeng Zhou, Bashir M. Al-Hashimi, Zhou, Dafeng, Kazmierski, Tom, Al-Hashimi, Bashir, Tom J. Kazmierski   +5 more
core   +1 more source

Charge transfer complexes: a review survey

Results in Chemistry
Charge transfer complexes (CTCs) are formed when an electron donor interacts with an electron acceptor. A new compound (CTC) is generated through the formation of hydrogen bonds or charge transfer interactions.
Vahideh Hadigheh Rezvan
doaj   +1 more source

Counterion Dependent Side‐Chain Relaxation Stiffens a Chemically Doped Thienothiophene Copolymer

Advanced Functional Materials, EarlyView.
Oxidation of a thienothiophene copolymer, p(g3TT‐T2), via different doping strategies and dopant molecules resulted in materials with similar oxidation levels and a high electrical conductivity of ≈100 S cm−1. However, mechanical properties varied significantly, with sub‐glass transition temperatures and elastic moduli spanning from –44°C to –3°C and ...
Mariavittoria Craighero, Meghna Jha, Elsa Veronica Flores‐Vela, Joost Kimpel, Andreas Schaefer, Jiali Guo, Jesika Asatryan, Alberto Peinador Veiga, Shuichi Haraguchi, Per‐Anders Carlsson, Jaime Martín, Mariano Campoy‐Quiles, Christian Müller   +12 more
wiley   +1 more source

Time-resolved investigation of the compensation process of pulsed ion beams

, 2005
A LEBT system consisting of an ion source, two solenoids, and a diagnostic section has been set up to investigate the space charge compensation process due to residual gas ionization [1] and to study experimentally the rise of compensation.
Meusel, Oliver, Lakatos, Andreas, Klein, Horst, Jakob, Ansgar, Pozimski, Jürgen   +4 more
core