Results 151 to 160 of about 176,963 (294)

DFT quantization of the Gibbs Free Energy of a quantum body [PDF]

, 2020
Simone Selenu
openalex   +1 more source

Mechanistic Insights into a Synergistic FeOx/Fe‐N4 System for Practical Nitrate Abatement with Value‐Added Ammonia Recovery

Advanced Functional Materials, EarlyView.
This work provides a novel interpretation of the nitrate reduction mechanism on iron oxides (FeOx) by employing constant‐potential density functional calculations and reports the design and synthesis of a robust and high‐performance Fe3O4/Fe‐N4‐C catalyst with remarkable Faradaic efficiency, current density, and stability under practical reaction ...
Qiang Zhou, Hongzhi Liu, Shenglin Liu, Yuwei Liu, Mamiko Nakabayashi, Yunlong Xie, Naoya Shibata, Feng Gong, Jean‐Jacques Delaunay   +8 more
wiley   +1 more source

Gold Nanocluster-Amino Acid Interactions: Assessment of DFTB with Dispersion Corrections. [PDF]

ACS Omega
Morehouse J, McPhee A, Howie E, L Oliveira LF.   +3 more
europepmc   +1 more source

Exploring Charge Transfer Complexes of Fluoroquinolone Drugs and π‐Acceptors (Picric Acid and 3,5‐Dinitrobenzoic Acid): DFT Insights Into Electronic Interactions, Thermodynamic Stability, FMOs, and NLO Properties [PDF]

Vahideh Hadigheh Rezvan, Jaber Salehzadeh   +1 more
openalex   +1 more source

Conductance‐Dependent Photoresponse in a Dynamic SrTiO3 Memristor for Biorealistic Computing

Advanced Functional Materials, EarlyView.
A nanoscale SrTiO3 memristor is shown to exhibit dynamic synaptic behavior through the interaction of local electrical and global optical signals. Its photoresponse depends quantitatively on the conductance state, which evolves and decays over tunable timescales, enabling ultralow‐power, biorealistic learning mechanisms for advanced in‐memory and ...
Christoph Weilenmann, Hanglin He, Marko Mladenović, Till Zellweger, Kevin Portner, Klemens Bauer, Guillaume Bellec, Mathieu Luisier, Alexandros Emboras   +8 more
wiley   +1 more source

Ensemble Effects on Hydroxide Bond Dissociation Free Energies in Polyoxovanadate Clusters. [PDF]

J Phys Chem A
Towarnicky A, El Berch JN, Mpourmpakis G.   +2 more
europepmc   +1 more source

Simulation of Heme using DFT+U: a step toward accurate spin-state energetics [PDF]

, 2007
Damián A. Scherlis, Matteo Cococcioni, Patrick H.‐L. Sit, Nicola Marzari   +3 more
openalex   +1 more source

Selective Separation of the Rare Earth Elements Dysprosium and Neodymium via Tailoring Nanocellulose Chemical Structure

Advanced Functional Materials, EarlyView.
Dicarboxylate‐modified anionic hairy cellulose nanocrystals exhibit a high selectivity for dysprosium(III) over neodymium(III). This selectivity arises from disordered dicarboxylate cellulose “hairs” that enable cooperative ionic coordination, hydrogen bonding, and strain‐induced conformational shrinkage.
Roya Koshani, Shang‐Lin Yeh, Karuna Anna Sajeevan, Mica L. Pitcher, Dawson Alexander, Ratul Chowdhury, Amir Sheikhi   +6 more
wiley   +1 more source

DFT study of the reaction mechanism of the Das/Chechik/Marek synthesis of stereodefined quaternary carbon centers

, 2021
Pedro Silva
openalex   +1 more source

Trap‐Assisted Transport and Neuromorphic Plasticity in Lead‐Free 2D Perovskites PEA2SnI4

Advanced Functional Materials, EarlyView.
An artificial retina built from lead‐free layered perovskite (PEA)2SnI4 converts light input into a persistent photocurrent and sums successive flashes over time. Micro/nanocrystals integrated on electrodes act as synapse‐like pixels that perform temporal integration directly in hardware. This in‐sensor preprocessing merges detection and computation on
Ofelia Durante, Valeria Demontis, Jonas Riisnaes Karl, Lam Hoi Tung, Sebastiano De Stefano, Daniela Marongiu, Adolfo Mazzotti, Aditya Bhardwaj, Francesco Mattana, Elisa Pili, Selene Matta, Federico Paolucci, Michele Saba, Andrea Mura, Giovanni Bongiovanni, Monica F Craciun, Saverio Russo, Antonio Di Bartolomeo   +17 more
wiley   +1 more source