Results 71 to 80 of about 7,655,786 (300)

Calculated Forbidden Bandgap of Si₃MnS Phase in Supercell (1Х1Х3) and Experimentally Determined Forbidden Bandgap of Si

East European Journal of Physics
The paper presents the results of a quantum chemical calculation of a hypothetical Si3MnS structure representing a “hybrid” of the cubic lattice of silicon Si and sphalerite ZnS. The Si lattice with a diamond structure, scaled up to a supercell (1X1X3),
Sh.B. Utamuradova, Sh.Kh. Daliev, A.Sh. Mavlyanov, F. Yuldashev   +3 more
doaj   +1 more source

Intermolecular Interactions in Ionic Complexes

CHIMIA, 1999
Intermolecular interactions and microsolvation effects in isolated charged complexes are investigated by high-resolution infrared spectroscopy and quantum-chemical calculations.
Otto Dopfer
doaj   +1 more source

Impact of Hydrogen Incorporation on Electronic and Magnetic Structure of X2CrNi18‐9 Stainless Steel

Advanced Engineering Materials, EarlyView.
Hydrogen uptake in austenitic stainless steel alters both its electronic and magnetic structure. Seebeck measurements reveal hydrogen‐induced shifts in the electronic density of states, while neutron scattering uncovers nanoscale inhomogeneities that grow upon hydrogen incorporation, with the most pronounced effect observed in the PBF as‐built state ...
Torben Tappe, Louis Becker, Gaurav Kanu, Thomas F. Headen, Dirk Honecker, Gabi Schierning, Santiago Benito, Sebastian Weber, Klara Lünser, Sabrina Disch   +9 more
wiley   +1 more source

Tautomeric Equilibria in Solutions of 2-Phenacylbenzimidazoles

Heteroatom Chemistry, 2019
Detailed NMR spectral analysis of DMSO-d6 solutions of the series of substituted 2-phenacylbenzimidazoles (ketimine form, K) reveals two from three tautomeric forms.
Agnieszka Skotnicka, Przemysław Czeleń, Ryszard Gawinecki   +2 more
doaj   +1 more source

Quantum-chemical calculations of dye-sensitized semiconductor nanocrystals

, 2006
Quantum chemical calculations providing detailed information of dye-sensitized semiconductor nanocrystals are presented. The calculations are used to elucidate both structural and electronic properties of photoelectrochemical devices, such as ...
Van Duin, A.C.T., Lundqvist, M, Goddard III, W.A., Nilsing, M, M. Nilsing, Persson, Petter,, W. A. Goddard III, P. Persson, Lund University., A. C. T. van Duin, M. J. Lundqvist   +10 more
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

Theoretical study of the possibility of glycin with thiotriazoline complexes formation

Zaporožskij Medicinskij Žurnal, 2017
Brain strokes are widely spread all over the world and are among the most dangerous for the population. Often it leads to death, complete or partial loss of ability to work.
L. I. Kucherenko, O. V. Khromyleva, I. A. Mazur, S. V. Shishkina   +3 more
doaj   +1 more source

Intermediate Resistive State in Wafer‐Scale Vertical MoS2 Memristors Through Lateral Silver Filament Growth for Artificial Synapse Applications

Advanced Functional Materials, EarlyView.
In MOCVD MoS2 memristors, a current compliance‐regulated Ag filament mechanism is revealed. The filament ruptures spontaneously during volatile switching, while subsequent growth proceeds vertically through the MoS2 layers and then laterally along the van der Waals gaps during nonvolatile switching.
Yuan Fa, Milan Buttberg, Ke Ran, Rana Walied Ahmad, Dennis Braun, Lukas Völkel, Jimin Lee, Sofía Cruces, Bart Macco, Bárbara Canto, Holger Lerch, Thorsten Wahlbrink, Holger Kalisch, Michael Heuken, Andrei Vescan, Joachim Mayer, Zhenxing Wang, Ilia Valov, Stephan Menzel, Max C. Lemme   +19 more
wiley   +1 more source

Effective Resource Allocation in Parallel Quantum-Chemical Calculations [PDF]

, 2012
Key factors affecting the parallel efficiency of archetypical quantum-chemical calculations are discussed. Effective load balancing schemes are proposed.
Brela, Mateusz, Makowski, Marcin, Mazur, Grzegorz   +2 more
core  

Optoelectronic Synaptic Devices Using Molecular Telluride Phase‐Change Inks for Three‐Factor Learning

Advanced Functional Materials, EarlyView.
Optoelectronic synaptic devices based on solution‐processed molecular telluride GST‐225 phase‐change inks are demonstrated for three‐factor learning. A global optical signal broadcast through a silicon waveguide induces non‐volatile conductance updates exclusively in locally electrically flagged memristors.
Kevin Portner, Dhananjeya Kumaar, Giacomo Torti, Killian Keller, Till Zellweger, Florian M. Schenk, Christoph Weilenmann, Daniel Chelladurai, Vara Prasad Jonnalagadda, Ghazi Sarwat Syed, Vanessa Wood, Jürg Leuthold, Alexandros Emboras, Maksym Yarema, Mathieu Luisier   +14 more
wiley   +1 more source