Results 141 to 150 of about 1,035,532 (286)

Chiral Phase Change Nanomaterials

Advanced Functional Materials, EarlyView.
This work demonstrates reversible, non‐volatile phase transitions in chiral Ge2${\rm Ge}_2$Sb2${\rm Sb}_2$Te5${\rm Te}_5$ (GST) nanohelices for high‐speed optical modulation of chirality and dynamic control of the state of polarization (SOP). The chiral nanostructures are fabricated using a highly directional, wafer‐scale physical vapor deposition ...
Joshua A. Burrow, Md Shah Alam, Riad Yahiaoui, Evan M. Smith, Ryan Laing, Jules Gardener, Thomas A. Searles, Piyush J. Shah, Shivashankar Vangala, Joshua R. Hendrickson, Andrew M. Sarangan, Imad Agha   +11 more
wiley   +1 more source

The catalytic effect of graphene oxide with varying degrees of oxidation with respect to the water dissociation reaction on bipolar membranes

Chimica Techno Acta
The article presents the results of a study on the catalytic activity in the water dissociation reaction and the chemical structure of oxidized graphene samples with various degrees of oxidation.
Denis Bondarev, Alexander Bespalov, Victor Zabolotsky   +2 more
doaj   +1 more source

Modeling Stochastic Chemical Kinetics on Quantum Computers

The Chemical Master Equation (CME) provides a highly accurate, yet extremely resource-intensive representation of a stochastic chemical reaction network and its kinetics due to the exponential scaling of its possible states with the number of reacting ...
Lokare, Yash M., Rubenstein, Brenda M., Kabengele, Tilas, Marston, J. B.   +3 more
core  

Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry

, 2018
Studying organic reaction mechanisms using quantum chemical methods requires from the researcher an extensive knowledge of both organic chemistry and first-principles computation.
Dmitrij Rappoport, Dmitrij, Rappoport, Dmitrij Rappoport (5436785), Alán Aspuru-Guzik, Alan Aspuru-Guzik (4602502), Alan, Aspuru-Guzik   +5 more
core   +1 more source

Unraveling MXene Oxidation Mechanisms Under Realistic Gas Environments by In Situ Gas‐Cell TEM

Advanced Functional Materials, EarlyView.
Real‐time visualization of MXene degradation reveals a fundamental oxidation mechanism under oxygen and moisture environments. Using in situ gas‐cell electron microscopy, this study demonstrates that oxygen degradation drives a thermodynamically controlled high‐temperature transformation into mixed rutile/anatase phases.
Yongfa Cheng, Kunmo Koo, Zizhen Cai, Paty Meza, Yu Wen, Byungseok Seo, Yukun Liu, Xiaobing Hu, Vinayak P. Dravid   +8 more
wiley   +1 more source

Zeolite Heulandite Modified with N,N′-bis(3-Triethoxysilylpropyl)thiourea—Adsorption of Ni(II) and Cu(II) Ions: A Quantum Chemical Insight into the Mechanism

Molecules
A new sorption material (GS) was obtained by the modification of heulandite zeolite (G) with N,N′-bis-(3-triethoxysilylpropyl)thiocarbamide (S). The composition, structure, and surface morphology of the GS material were confirmed using elemental analysis,
Elena G. Filatova, Arailym M. Nalibayeva, Oksana V. Lebedeva, Sergey A. Beznosyuk, Andrey V. Ryabykh, Elizaveta N. Oborina, Yerlan N. Abdikalykov, Mirgul Zh. Turmukhanova, Igor B. Rozentsveig, Sergey N. Adamovich   +9 more
doaj   +1 more source

Ultrashort-pulse generation from quantum-dot semiconductor diode lasers

, 2008
In this thesis, novel regimes of mode locking in quantum dot semiconductor laser diodes have been investigated by exploiting the unique features offered by quantum dots.
Cataluna, Maria Ana
core  

Magnetic‐Field Control of Surface States in CoFe2O4 Thin Films for Nitrate Electroreduction to Ammonia

Advanced Functional Materials, EarlyView.
Magnetic‐field‐assisted CVD of heterometallic single‐source precursors modulates thin‐film surface electronic structure and interfacial charge transfer. Field‐grown (Cobalt ferrite‐1T)CF‐1T films exhibit stabilized electronic states, lower kinetic barriers, and markedly enhanced nitrate‐to‐ammonia electrocatalysis versus (Cobalt ferrite‐0T) CF‐0T ...
Touraj Karimpour, Younes Mousazade, Simon Diel, Shilendra Kumar Sharma, Tisita Das, Nathália C. Verissimo, Thomas Fischer, Ziyaad Aytuna, Andreas Lichtenberg, Sudip Chakraborty, Marcel Risch, Sanjay Mathur   +11 more
wiley   +1 more source

Quantum chemical modelling of the oxidation of myoglobin

, 2004
The electronic structure (charge distribution, bond indices) and the geometry (bond distances and angles) of the deoxyheme and the oxyheme with coordinated proximal histidine in their reduced and oxidized form were determined by the INDO method. The effect of the distal histidine (in the case of the oxyheme) and a water molecule (in the case of the ...
Ilkowska, E., Witko, M., Tokarz-Sobieraj, R., Stochel, Grażyna   +3 more
openaire   +1 more source

Delving into Theoretical and Computational Considerations for Accurate Calculation of Chemical Shifts in Paramagnetic Transition Metal Systems using Quantum Chemical Methods

The chemical shielding tensor for a paramagnetic system has been derived from the macroscopically observed magnetization using the perturbation theory.
Ashraful, Islam, Andrew, Pell
core   +1 more source