Results 81 to 90 of about 11,576,305 (269)
Techniques for design and validation of quantum protocols [PDF]
Our objective in this thesis is to perform formal specification and automated validation of the class of protocols associated with quantum cryptography.
Papanikolaou, Nikolaos K.
core
Advanced Functional Materials, EarlyView.Nitride MXenes remain constrained by a persistent gap between computational prediction and experimental realization. This Review identifies the thermodynamic, kinetic, and chemical barriers limiting their synthesis, critically evaluates emerging fabrication routes, and proposes a multidimensional computational‐experimental framework to accelerate the ...
Naresh Varnakavi, Masoud Soroush
wiley +1 more source
Advanced Functional Materials, EarlyView.Light irradiation activates the Fe2O3‐BiVO4 heterostructure, enabling efficient solar‐electrochemical coupling in zinc‐air batteries. The built‐in electric field drives directional charge separation, guiding photoelectrons toward oxygen reduction sites and accumulating holes for oxygen evolution, thereby reducing polarization and enhancing discharge ...
Yili Liu +7 more
wiley +1 more source
3D Pharmacophore Modeling Techniques in Computer-Aided Molecular Design Using LigandScout
, 2017 This chapter reviews theory related to pharmacophore models and guide the user through six essential workflows using LigandScout: structure‐based pharmacophore modeling, ligand‐based pharmacophore modeling, creating shared‐feature pharmacophore models ...
Poli, Giulio +9 more
core +1 more source
The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age [PDF]
, 2011 Computational Quantum Chemistry has developed into a powerful, efficient, reliable and increasingly routine tool for exploring the structure and properties of small to medium sized molecules.
Echenique P +36 more
core +10 more sources
Advanced Functional Materials, EarlyView.A post‐growth method is demonstrated to realize energy‐tunable quantum emitters in GaAs/GaAsN/GaAs core–multishell nanowires on a Si substrate. By combining the N‐induced bandgap reduction with H‐ion irradiation, the GaAsN potential landscape is engineered, enabling isolated, narrow emission lines that function as single‐photon sources with g(2)(0) ∼ 0.
Akant Sagar Sharma +10 more
wiley +1 more source
Quantum oscillator and its computer modeling. [PDF]
, 2010 The bachelor thesis „Quantum oscillator and its computer modeling“ consists of an introduction, 4 section, conclusions and literature sources. 26 pictures and 7 tables are included in the thesis. The scope of the thesis is 56 pages.
Vaičius, Mantvydas,
core
Advanced Functional Materials, EarlyView.We demonstrate that halide composition determines phase morphology, governing distinct operating mechanisms in mixed halide perovskites. Phase segregating 75% Br compositions enhance solar cell performance, whereas intrinsically phase‐separated 95% Br compositions provide stable light emitting diodes.
Tal Binyamin +6 more
wiley +1 more source
Quantum Chemical Modeling of Enzymatic Reactions: The Case of Decarboxylation
, 2011 We present a systematic study of the decarboxylation step of the enzyme aspartate decarboxylase with the purpose of assessing the quantum chemical cluster approach for modeling this important class of decarboxylase enzymes.
Himo, Fahmi, +8 more
core +1 more source
High‐Efficiency Quantum Defect Generation in Carbon Nanotubes via Oxygen‐Free Photochemistry
Advanced Functional Materials, EarlyView.We show that oxygen plays an important role in quantum defect formation in carbon nanotubes and identify reaction conditions to create a range of different quantum defects for photonics and biosensing. ABSTRACT Single‐walled carbon nanotubes (SWCNTs) offer potential for a wide range of applications from optoelectronic devices to biomedical diagnostics.
Christina Derichsweiler +6 more
wiley +1 more source