Results 51 to 60 of about 100,963 (264)
Influence of an Argon/Silane Atmosphere on the Temperature of a Thermal Plasma
Advanced Engineering Materials, EarlyView.The influence of a silane‐doped argon atmosphere on the chemical composition and temperature of a thermal nontransferring argon plasma is investigated using optical emission spectroscopy. As a result of the high amount of free electrons resulting from the stepwise ionization and dissociation of the silane molecule, even a silane addition of 0.01 vol ...
Lena Kreie +4 more
wiley +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 species.
Kabengele, Tilas +3 more
openaire +2 more sources
Quantum Size Effects on the Chemical Sensing Performance of Two-Dimensional Semiconductors
, 2012 We investigate the role of quantum confinement on the performance of gas sensors based on two-dimensional InAs membranes. Pd-decorated InAs membranes configured as H2 sensors are shown to exhibit strong thickness dependence, with ~100x enhancement in the
Ali Javey +31 more
core +1 more source
Advanced Functional Materials, EarlyView.PBTTT‐OR‐R, a C14‐alkoxy/alkyl‐PBTTT polymer derivative, is of substantial interest for optoelectronics due to its specific fullerene intercalation behavior and enhanced charge‐transfer absorption. Comparing this polymer with (S) and without (O) homocoupling defects reveals that PBTTT‐OR‐R(O) forms stable co‐crystals with PC61BM, while PBTTT‐OR‐R(S ...
Zhen Liu +14 more
wiley +1 more source
Computed Quantum Chemical Modeling of the Effect of Nanosilver on Coronavirus COVID-1 [PDF]
Pharmacophore, 2021 Veronika Viktorovna Mishununa +14 more
openaire +1 more source
Advanced Functional Materials, EarlyView.In this study, the interplay of dipolar dynamics and ionic charge transport in MOF compounds is investigated. Synthesizing the novel structure CFA‐25 with integrated freely rotating dipolar groups, local and macroscopic effects, including interactions with Cs cations are explored.
Ralph Freund +6 more
wiley +1 more source
Quantum Chemical Study of the Structure and Properties of a Quinolysine Alkaloid Derivative Molecule
Қарағанды университетінің хабаршысы. Физика сериясыDerivatives of quinolisidine alkaloids obtained from plants of the genus Lupinus and Anabasis is one of such important compounds from the point of view of searching for new biologically active substances.
K.B. Kopbalina +4 more
doaj +1 more source
Rapidly Achieving Chemical Accuracy with Quantum Computing Enforced Language Model
Finding accurate ground state energy of a many-body system has been a major challenge in quantum chemistry. The integration of classic and quantum computers has shed new light on resolving this outstanding problem. Here we propose QiankunNet-VQE, a transformer based language models enforced with quantum computing to learn and generate quantum states ...
Shang, Honghui +13 more
openaire +2 more sources
Looking for Design in Materials Design
, 2004 Despite great advances in computation, materials design is still science fiction. The construction of structure-property relations on the quantum scale will turn computational empiricism into true design.Comment: 3 pages, 1 ...
CS Smith +5 more
core +1 more source
Advanced Functional Materials, EarlyView.A lack of standard approaches for testing and reporting the performance of metal halide perovskites and organic semiconductor radiation detectors has resulted in inconsistent interpretation of performance parameters, impeding progress in the field. This Perspective recommends key metrics and experimental details, which are suggested for reporting in ...
Jessie A. Posar +8 more
wiley +1 more source