Results 211 to 220 of about 2,575,718 (291)

Unravelling the Secret of Sulfur Confinement and High Sulfur Utilization in Hybrid Sulfur‐Carbons

Advanced Materials, EarlyView.
Thermal condensation of inverse vulcanized sulfur‐carbon hybrids enables a bottom‐up sulfur confinement strategy, in which a protective carbon phase is progressively constructed around sulfur species. The resulting carbon nanodomains covalently tether sulfur chains and stabilize radical intermediates. This integrated architecture effectively suppresses
Tim Horner, Enis Oğuzhan Eren, Elif Begüm Yılmaz, Jiyong Kim, Ernesto Scoppola, Alexandros Vasileiadis, Nadezda V. Tarakina, Markus Antonietti, Paolo Giusto, Evgeny Senokos   +9 more
wiley   +1 more source

Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents. [PDF]

Sci Data
Williams NJ, Kabalan L, Stojanovic L, Zólyomi V, Pyzer-Knapp EO.   +4 more
europepmc   +1 more source

Electrically Readable Lateral Flow Assay Using Organic Transistors for Diagnostic Applications

Advanced Materials, EarlyView.
Electrolyte‐gated organic field‐effect transistors (EGOFETs) are integrated with lateral flow (LF) paper fluidics to create a reusable, portable, and low‐cost point‐of‐care (PoC) diagnostic test. The devices are validated for Human Immunoglobulin G detection, achieving high sensitivity (0.1 fm), selectivity, and reproducibility with rapid results in 20–
María Jesús Ortiz‐Aguayo, Carme Martínez‐Domingo, Diego Gutiérrez, Dean Kos, Marta Mas‐Torrent   +4 more
wiley   +1 more source

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

A Cu‐Based Near‐IR Active MOF with an Ion‐Pair Guest Exhibiting Versatile and Selective Gas‐Solid Reactivity

Advanced Materials, EarlyView.
The new Cu‐containing MOF (Me2NH2)(CuICl2)@[Cu4(INA)4Cl2O]·1.5dmf (3) contains a cation and an anion as guests and shows UV‐near‐mid‐IR absorption and near‐IR emission. MOF 3 shows gas‐solid reactivity in the presence of NH3 and HCOOH to yield two new 3D MOF.
Rajat Saha, Alejandro Cortés‐Villena, Silvia Gómez‐Coca, Alberto Fernández‐Alarcón, Joaquín Calbo, Raquel E. Galian, Enrique Ortí, Eliseo Ruiz, Mónica Giménez‐Marqués, Samia Benmansour, Carlos J. Gómez‐García   +10 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

Atomistic Mechanisms Triggered by Joule Heating Effects in Metallic Cu‐Bi Nanowires for Spintronics

Advanced Materials, EarlyView.
Bi doped metallic Cu nanowires are promising for spintronics thanks to the stabilization of a giant spin Hall effect. However, heat resulting from current injection forces Bi to leave solution, forcing segregation into monoatomic decorations which evolve into coherent crystalline aggregates.
Alejandra Guedeja‐Marrón, Juan Ignacio Beltrán, Matilde Saura‐Múzquiz, Paolo Perna, M. Carmen Muñoz, Lucas Pérez, Maria Varela   +6 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

Azaporphyrinoid‐Based Photo‐ and Electroactive Architectures for Advanced Functional Materials

Advanced Materials, EarlyView.
A long‐standing collaboration between the Torres and Guldi groups has yielded diverse azaporphyrinoid‐based donor‐acceptor nanohybrids with promising applications in solar energy conversion. This conspectus highlights key molecular platforms and structure‐function relationships that govern light and charge management, supporting the rational design of ...
Jorge Labella, Kobra Azizi, Dirk M. Guldi, Tomás Torres   +3 more
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