Results 91 to 100 of about 1,053,365 (324)
Modulating Electrochemical CO2 Reduction Pathways via Interfacial Electric Field
Advanced Functional Materials, EarlyView.Engineering interfacial electric fields in Cu/ITO electrodes enables precise control of CO2 reduction pathways. Charge transfer from Cu to ITO generates positively charged Cu species that steer selectivity from ethylene toward methane. This work demonstrates how interfacial electric‐field modulation can direct reaction intermediates and transform ...
Mahdi Salehi +7 more
wiley +1 more source
High-Resolution Photoelectron Spectroscopy and ab initio Quantum Chemistry
CHIMIA, 2004 The resolution that can be achieved by photoelectron spectroscopy has been continually improved over the past 50 years and is now sufficiently high for the rovibronic energy level structure of polyatomic molecular cations to be measured accurately ...
Stefan Willitsch +2 more
doaj +1 more source
Collective Modes in Light Nuclei from First Principles
, 2013 Results for ab initio no-core shell model calculations in a symmetry-adapted SU(3)-based coupling scheme demonstrate that collective modes in light nuclei emerge from first principles.
Caprio, M. A. +9 more
core +1 more source
Fast‐Responding O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76)
Advanced Functional Materials, EarlyView.Luminescent MOF‐76 materials based on Eu(III) and mixed Eu(III)/Y(III) show rapid and reversible changes in emission intensity in response to O2 with very short response times. The effect is based on triplet quenching of the linker ligands that act as photosensitizers. Average emission lifetimes of a few milliseconds turn out to be mostly unaffected by
Zhenyu Zhao +5 more
wiley +1 more source
Computational and Structural Biotechnology Journal, 2016 In silico analysis of DNA sequences is an important area of computational biology in the post-genomic era. Over the past two decades, computational approaches for ab initio prediction of gene structure from genome sequence alone have largely facilitated ...
Ying Huang, Shi-Yi Chen, Feilong Deng
doaj +1 more source
Carbides and Nitrides of Zirconium and Hafnium. [PDF]
, 2019 Among transition metal carbides and nitrides, zirconium, and hafnium compounds are the most stable and have the highest melting temperatures. Here we review published data on phases and phase equilibria in Hf-Zr-C-N-O system, from experiment and ab ...
Hong, Qi-Jun +3 more
core +1 more source
, 2017 Due to the difficulties found in the direct solution of the Schrodinger equation, different simplified approaches were proposed and are nowadays widely used. Among them, those most usually employed are the Hartree–Fock and the Density Functional Theory, which we revisit in the present chapter.
Chinesta, Francisco +1 more
openaire +3 more sources
Understanding Decoherence of the Boron Vacancy Center in Hexagonal Boron Nitride
Advanced Functional Materials, EarlyView.State‐of‐the‐art computations unravel the intricate decoherence dynamics of the boron vacancy center in hexagonal boron nitride across magnetic fields from 0 to 3 T. Five distinct regimes emerge, dominated by nuclear spin interactions, revealing optimal coherence times of 1–20 µs in the 180–350 mT range for isotopically pure samples.
András Tárkányi, Viktor Ivády
wiley +1 more source
Ab initio Calculations of Lepton-Nucleus Scattering
Frontiers in Physics, 2020 The advent of high precision measurements of neutrinos and their oscillations calls for accurate predictions of their interactions with nuclear targets utilized in the detectors.
Noemi Rocco, Noemi Rocco
doaj +1 more source
Strongly Correlated Cerium Systems: Non-Kondo Mechanism for Moment Collapse [PDF]
, 2000 We present an ab initio based method which gives clear insight into the interplay between the hybridization, the coulomb exchange, and the crystal-field interactions, as the degree of 4f localization is varied across a series of strongly correlated ...
A. Dönni +26 more
core +3 more sources