Results 91 to 100 of about 71,035 (324)

Vibrational investigation on pharmaceutical activity of m-xylene-4-sulphonic acid by quantum computational and experimental support

open access: yesJournal of Taibah University for Science, 2018
Detailed physical, chemical, thermal and circular vibrational investigations have been made on FT-IR, FT-Raman, NMR and UV–Visible spectra of m-xylene-4-sulphonic acid.
S. Ramalingam   +4 more
doaj   +1 more source

Singlet Excited States of Anions with Higher Main Group Elements

open access: yes, 2013
Previous studies have shown that dipole-bound excited states exist for certain small anions. However, valence excited states have been reported for some closed-shell anions, but those with singlet valence excited states have, thus far, contained a single
Fortenberry, Ryan C.
core   +1 more source

Optical Control of Ferroelectric Imprint in BiFeO3

open access: yesAdvanced Functional Materials, EarlyView.
Above‐bandgap irradiation at room temperature enables on‐demand optical control of defect‐driven built‐in electric fields in BiFeO₃ thin films, fabricated via scalable, chemical spray pyrolysis. These fields, otherwise “frozen‐in,” can cause severe device degradation, including non‐switchable polarization, dead layers near interfaces, and polarization ...
Haoze Zhang   +8 more
wiley   +1 more source

Measuring excitation-energy transfer with a real-time time-dependent density functional theory approach

open access: yes, 2013
We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from time-dependent ...
Appel, Heiko   +3 more
core   +1 more source

Regulating the Interphase Strain in High‐Entropy Oxide Thin Films – An Approach to Attaining Giant Energy Storage Capability under Moderate Electric Fields

open access: yesAdvanced Functional Materials, EarlyView.
This work demonstrates an interphase strain engineering strategy to regulate capacitive energy storage performance in high‐entropy oxide thin films. Through introducing pyrochlore nanocolumns, the polarization response of perovskite unit cells is strengthened, yielding recoverable energy densities up to 93 J cm−3 with an efficiency of 83% under ...
Hao Luo   +11 more
wiley   +1 more source

Copper‐based Materials for Photo and Electrocatalytic Process: Advancing Renewable Energy and Environmental Applications

open access: yesAdvanced Functional Materials, EarlyView.
Cu‐based catalysts as a cornerstone in advancing sustainable energy technologies are fully reviewed in this manuscript, highlighting their potential in photo‐ and electrocatalysis. It includes metallic copper, copper oxides, copper sulfides, copper halide perovskites, copper‐based metal–organic frameworks (MOFs), and covalent organic frameworks (COFs),
Jéssica C. de Almeida   +16 more
wiley   +1 more source

Molecular Simulation Analysis of Polyurethane Molecular Structure under External Electric Field

open access: yesMolecules
Polyurethane (PU) materials are extensively utilized in power equipment. This paper introduces a comprehensive evaluation method that combines electromagnetics and computational chemistry based on the Density Functional Theory (DFT) to elucidate the ...
Zhiyi Pang   +4 more
doaj   +1 more source

Carcinogenicidade do carbendazim e seus metabólitos

open access: yesQuímica Nova, 2014
The carcinogenic potential of carbendazim and its metabolites was analyzed using statistical treatment of electronic parameters obtained from DFT/ 6-311++G(d,p) and AM1 calculations.
Renato C. Silva   +2 more
doaj   +1 more source

A Transferable H2O Interaction Potential Based on a Single Center Multipole Expansion: SCME

open access: yes, 2013
A transferable potential energy function for describing the interaction between water molecules is presented. The electrostatic interaction is described rigorously using a multipole expansion.
Batista, E. R.   +3 more
core   +1 more source

Rational Fine‐Tuning of MOF Pore Metrics: Enhanced SO2 Capture and Sensing with Optimal Multi‐Site Interactions

open access: yesAdvanced Functional Materials, EarlyView.
A pore tuning strategy to amplify the multi‐site MOF‐SO2 interactions is proposed to achieve an enhanced trace SO2 capture and chemiresistive sensing in highly stable isostructural DMOFs by annelating benzene rings. This work provides a facile strategy to achieve tailor‐made stable MOF materials for specific multifunctional applications.
Shanghua Xing   +9 more
wiley   +1 more source

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