Results 101 to 110 of about 1,035,532 (286)

Introducing quantum chemistry in chemical engineering curriculum

, 2018
Due to the wide and the ever-increasing strategic applications of quantum chemistry in chemical industries, it is important to introduce chemical engineering students to illustrative case studies that deploy molecular modeling in the design of reactors ...
Dlugogorski, B.Z., Altarawneh, M.
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

Quantum-based modeling of protein-ligand interaction: The complex of RutA with uracil and molecular oxygen

, 2022
Modern quantum-based methods are employed to model interaction of the flavin-dependent enzyme RutA with the uracil and oxygen molecules. This complex presents the structure of reactants for the chain of chemical reactions of monooxygenation in the enzyme
Tatiana, Domratcheva, Igor, Polyakov, Bella, Grigorenko, Alexander, Nemukhin, Anna, Kulakova   +4 more
core   +1 more source

Omnipolar Magnetic Field Detection by Superlattice‐Based Hall Sensor

Advanced Functional Materials, EarlyView.
Magnetic‐field‐induced electronic switching is demonstrated in unit‐cell‐engineered La0.7Sr0.3MnO3–BiFeO3 superlattices. Distinct substrate terminations modify magnetic and transport properties. Hall resistance measurements show omnipolar, hysteretic anomalous Hall switching above the Curie temperature, arising from Fe─Mn interfacial exchange, enabling
Mark Huijben, Nicolas Gauquelin, Arno Annys, Zhaoliang Liao, Jo Verbeeck, Guus Rijnders, Gertjan Koster   +6 more
wiley   +1 more source

Simulation of the interaction mechanisms of the outer surface of albumin with platinum(II) complexes

Хімія, фізика та технологія поверхні
The development of new approaches for evaluating the interaction of chemotherapeutic drugs with blood proteins is one of the key areas of modern research aimed at improving the effectiveness of anticancer therapy.
M.V. Sydorenko, E.M. Demianenko, N.V. Siharova , N.Yu. Pershko, S.V. Zhuravskyi , A.D. Terets   +5 more
doaj   +1 more source

SchNet: A continuous-filter convolutional neural network for modeling quantum interactions

, 2018
Deep learning has the potential to revolutionize quantum chemistry as it is ideally suited to learn representations for structured data and speed up the exploration of chemical space.
Chmiela, S., Tkatchenko, A., Schütt, K., Sauceda, H., Müller, K., Kindermans, P.   +5 more
core  

Intrinsic Photoactive Star ZnPc–Poly(glutamate) Nanoplatforms for Multimodal Glioblastoma Therapy and Brain‐Targeted Delivery

Advanced Functional Materials, EarlyView.
An intrinsic photoactive star‐shaped zinc phtalocyanine‐poly(L‐glutamic acid) (ZnPc‐PGA) nanoplatform for multimodal glioblastoma (GBM) therapy and brain‐targeted elivery. A ZnPc‐PGA‐based multifunctional theranostic nanocarrier platform enables image‐guided, multimodal GBM therapy. ZnPc‐PGA nanocarriers support the integration of fluorescence imaging,
Amina Benaicha‐Fernández, Teodora Ranđelović, Ana Armiñán, Víctor Sebastián, Manuel Fuentes, Cristián Huck‐Iriart, Esther Masiá, Paula Carrascosa‐Marco, Pablo Juanes‐Velasco, Snežana Đorđević, Clara Bayona, Ignacio Ochoa, Maria Medel, Inmaculada Conejos‐Sánchez, María J. Vicent   +14 more
wiley   +1 more source

Computer quantum-chemical simulation of the interaction of calcium carbonate with biopolymers

Современная наука и инновации
As part of this work, computer quantum chemical modeling of the interaction of calcium carbonate with biopolymers (chitosan, hydroxyethylcellulose, hyaluronic acid) was carried out.
M. A. Pirogov, A. V. Blinov, I. M. Shevchenko, M. A. Yasnaya, A. A. Gvozdenko, A. B. Golik, Z. A. Rehman   +6 more
doaj   +1 more source

Quantum mechanics/classical mechanics modeling of biological systems

, 2009
The objective of the project was to give an overview and hands-on insight into modern biotechnological modeling in and across several scales (and dimensions), from Quantum Mechanics to Classical Mechanics, from Molecular Mechanics to Molecular Dynamics ...
Hugosson, Håkan,, Ågren, Hans,
core   +1 more source

Rationally Designed Bilayer Passivation Strategy for High‐Performance Vacuum‐Processed Perovskite Solar Cells

Advanced Functional Materials, EarlyView.
A bilayer “Anchor‐and‐Seal” passivation strategy using EDAI2 and 4MeO‐PEAI effectively mitigates surface defects in vacuum‐processed perovskite films through synergistic hydrogen bonding and Lewis base coordination. This approach optimizes interfacial energy alignment and suppresses non‐radiative recombination, enabling vacuum‐deposited p‐i‐n ...
Mohammadhossein Kohan, Sang‐Heon Lee, Jaswinder Singh, Sung‐Nam Kwon, Seok‐In Na   +4 more
wiley   +1 more source