Results 221 to 230 of about 2,867,791 (321)

Convergent Protocols for Computing Protein-Ligand Interaction Energies Using Fragment-Based Quantum Chemistry. [PDF]

J Chem Theory Comput
Bowling PE, Broderick DR, Herbert JM.
europepmc   +1 more source

Magnetism and Nonlinear Charge Transport in NiFe2O4/γ‐Al2O3/SrTiO3 Heterostructure: Toward Spintronic Applications

Advanced Functional Materials, EarlyView.
In this report, we demonstrate that a crystalline phase of 52nm thick NiFe2O4 can be grown by RF sputtering on top of γ‐Al2O3(8nm)/SrTiO3 at a significantly low temperature (150 °C) without compromising the mobility and carrier density of the 2D electron gas at the γ‐Al2O3(8nm)/SrTiO3 interface.
Amit Chanda, Thor Hvid‐Olsen, Christina Hoegfeldt, Anshu Gupta, Alessandro Palliotto, Fardin Ghaffari‐Tabrizi, Maja A. Dunstan, Kasper S. Pedersen, Dae‐Sung Park, Damon J. Carrad, Thomas Sand Jespersen, Felix Trier   +11 more
wiley   +1 more source

Simulating Collision-Induced Dissociation Tandem Mass Spectrometry (CID-MS/MS) for the Blood Exposome Database Using Quantum Chemistry Methods - A Pilot Study. [PDF]

J Am Soc Mass Spectrom
Lee J, Barupal D.
europepmc   +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

Quick-and-Easy Validation of Protein-Ligand Binding Models Using Fragment-Based Semiempirical Quantum Chemistry. [PDF]

J Chem Inf Model
Bowling PE, Broderick DR, Herbert JM.
europepmc   +1 more source

Bio‐Inspired Molecular Events in Poly(Ionic Liquids)

Advanced Functional Materials, EarlyView.
Originating from dipolar and polar inter‐ and intra‐chain interactions of the building blocks, the topologies and morphologies of poly(ionic liquids) (PIL) govern their nano‐ and micro‐processibility. Modulating the interactions of cation‐anion pairs with aliphatic dipolar components enables the tunability of properties, facilitated by “bottom‐up ...
Jiahui Liu, Marek W. Urban
wiley   +1 more source

The QCML dataset, Quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations. [PDF]

Sci Data
Ganscha S, Unke OT, Ahlin D, Maennel H, Kashubin S, Müller KR.   +5 more
europepmc   +1 more source

Nano‐ and Micro‐Sized Solid Materials Used as Antiviral Agents

Advanced Functional Materials, EarlyView.
Due to the rise of viral infections in humans and possible viral outbreaks, the use of nano‐ or micro‐sized materials as antiviral agents is rapidly increasing. This review explores their antiviral properties against RNA and DNA viruses, either as a prevention or a treatment tool, by delving into their mechanisms of action and how to properly assess ...
Orfeas‐Evangelos Plastiras, Imelda Raczkiewicz, Peggy Bouquet, Jean‐Philippe Dacquin, Jeremy Dhainaut, Anne Goffard, Christophe Volkringer   +6 more
wiley   +1 more source

Exploration of Quantum Chemistry Methods to Explain Mechanism of Mechanochemical Degradation of Typical Organic Pollutants. [PDF]

Toxics
Zhang X, Xu X, Zhang Z, Pei L, Han T.
europepmc   +1 more source

Dual‐Ligand Metal‐Organic Frameworks via In Situ Amidoxime Engineering for Selective Ion Separation

Advanced Functional Materials, EarlyView.
Inspired by microbial ion‐trapping mechanisms, a mild and universal strategy is developed to construct highly porous amidoxime‐functionalized MOFs. DFT calculations and molecular force measurements reveal that the dual‐ligand amidoxime configuration significantly strengthens Ga(III) affinity.
Zhifang Lv, Guixia Fan, Yun Bai, Guosheng Li, Peng Li, Wenjihao Hu, Yijun Cao, Wenshuai Yang, Daoguang Teng, Hongbo Zeng   +9 more
wiley   +1 more source