Results 181 to 190 of about 66,503 (311)

Accurate Core-Level Ionization Energies from an Affordable Second-Order Approach. [PDF]

J Chem Theory Comput
Mester D, Kállay M.
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 Dose Makes the Poison: Perturbative Steps toward the Ultimate Linearized Coupled Cluster Method. [PDF]

J Chem Theory Comput
Bintrim SJ, Ransford ER, Carter-Fenk K.
europepmc   +1 more source

Energetic Offset in Organic Solar Cells‐ Importance, Confusion and Outlook

Advanced Materials, EarlyView.
Energetic offsets in organic solar cells (OSCs) remain a subject of debate due to measurement‐ and lab‐dependent discrepancies. This Perspective clarifies the physical origins of these variations and identifies temperature‐dependent electro‐optical methods as a reliable approach to obtain consistent offset values.
Nakul Jain, Xian'e Li, Mats Fahlman, Olle Inganäs, Koen Vandewal, Feng Gao   +5 more
wiley   +1 more source

Pathological Pd-phenanthroline complex under standard DFT protocols. [PDF]

J Mol Model
Brotons-Rufes A, Russo S, Ramadan DR, Fouad MA, Ferretti F, Ragaini F, Costabile C.   +6 more
europepmc   +1 more source

Gapless Superconductivity From Extremely Dilute Magnetic Disorder in 2H‐NbSe2‐xSx

Advanced Materials, EarlyView.
We demonstrate that 2H‐NbSe2‐xSx hosts gapless superconductivity at unexpectedly low magnetic impurity concentrations. Combining STM, Bogoliubovde Gennes simulations, DFT, and quasiparticle interference, we comprehensively study the development of gapless behavior and show that SeS substitution reshapes the band structure, enhances nesting, and drives ...
Jose Antonio Moreno, Mercè Roig, Víctor Barrena, Edwin Herrera, Alberto M. Ruiz, Samuel Mañas‐Valero, Antón Fente, Anita Smeets, Jazmín Aragón, Yanina Fasano, Beilun Wu, Maria N. Gastiasoro, Eugenio Coronado, José J. Baldoví, Brian M. Andersen, Isabel Guillamón, Hermann Suderow   +16 more
wiley   +1 more source

Stochastic-SplitGAS: A Quantum Monte Carlo Multi-Reference Perturbation Theory Based on the Imaginary-Time Evolution of Effective Hamiltonians. [PDF]

J Chem Theory Comput
Bonfirraro L, Weser O, Song M, Li Manni G.   +3 more
europepmc   +1 more source

Single‐Chromophore Homojunction Organic Solar Cells: A Path to Simplicity and Efficiency

Advanced Materials, EarlyView.
This perspective discusses how the intrinsic optoelectronic properties of organic semiconductors, their molecular packing in the solid‐state, and internal energetic gradients within a device can enable free‐charge carrier generation in homojunction organic solar cells.
Shaun McAnally, Paul L. Burn, Paul E. Shaw   +2 more
wiley   +1 more source

Spin-Adapted Restricted Open-Shell Hartree-Fock and Its Dynamic Correlation Extension. [PDF]

J Chem Theory Comput
Song M, Bonfirraro L, Fdez Galván I, Lindh R, Manni GL.   +4 more
europepmc   +1 more source

Self‐Powered Flexible Triboelectric‐Gated Ion‐Gel Transistor for Neuromorphic Tactile Sensing and Human Activity Recognition

Advanced Materials, EarlyView.
A fully flexible ion‐gel‐gated graphene‐channel transistor driven by a triboelectric nanogenerator enables self‐powered tactile sensing and synaptic learning. Mimicking spike‐rate‐dependent plasticity, the device exhibits frequency‐selective potentiation and depression, supporting rate‐coded neuromorphic computation even under flex.
Hanseong Cho, Seoyeon Park, Youngmin Lee, Sejoon Lee   +3 more
wiley   +1 more source