Results 51 to 60 of about 43,553 (307)

Evaluation of phenolic compounds and antioxidant capacity in Mucuna pruriens and Cajanus cajan pods extracts

Food Chemistry Advances, 2023
The seeds of Mucuna pruriens (Mp) and Cajanus cajan (Cc) legumes are known to be rich in phenolic compounds (PC) that have various beneficial properties.
Beatriz I. Avalos, Gonzalo A. Ojeda, Erica D. Spinnenhirn, Belén A. Acevedo, Margarita M. Vallejos   +4 more
doaj   +1 more source

A problematic issue for atoms in molecules: Impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties [PDF]

Computational and Theoretical Chemistry, 2015
Abstract We examine the dependence of atomic properties derived from the Quantum Theory of Atoms in Molecules and the Hirshfeld-I method on the existence of (quasi-)degenerate states. As atomic charges are mostly used to quickly assess chemical reactivity using the molecular electrostatic potential, we computed the correct zeroth order density ...
Bultinck, Patrick, Jayatilaka, Dylan, Cárdenas, Carlos   +2 more
openaire   +4 more sources

Bohr’s quantum postulate and time in quantum mechanics [PDF]

, 2010
In this paper I shall consider the concept of time used in the quantum theory from the perspective of Bohr’s ideas as presented in what he called the quantum postulate and some of its consequences.
bacelar valente, mario
core  

Slight Truncation Changes in Iron Oxide Nanocubes Strongly Affect Their Magnetic Properties

Advanced Functional Materials, EarlyView.
Subtle variations in nanoparticle morphology can lead to significant changes in functional properties. An automated shape‐fitting method captures minor differences in corner truncation between iron oxide nanocubes of similar sizes synthesized under identical conditions, revealing pronounced disparities in their magnetic and hyperthermia behavior ...
Kingsley Poon, Raúl López‐Martín, Verner Håkonsen, Nader Yaacoub, Francisco J. Terán, Alberto López Ortega, Jose A. De Toro, Gurvinder Singh   +7 more
wiley   +1 more source

Synthesis, characterisation and DFT studies of [3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl](phenyl)methanone derivatives

Results in Chemistry, 2021
Three 1,2,4-triazole derivatives have been synthesised from hydrazides and 2-(2-hydroxyphenyl)-4H-1,3-benzoaxin-4-one. With the aid of Conceptual Density Functional Theory (CDFT), Molecular Electrostatic Potential (MEP) and Quantum Theory of Atoms in ...
Louis-Charl C. Coetzee, Alfred J. Muller, Adedapo S. Adeyinka, Molahlehi S. Sonopo, D. Bradley G. Williams   +4 more
doaj   +1 more source

Commitment to “Forbidden Questions” in Quantum Phenomena Requires a Philosophical Stand [PDF]

, 2013
The theory of quantum mechanics, as formulated by the Copenhagen school, has been controversial since its inception. Heisenberg’s uncertainty principle asserts that certain aspects of reality are not simultaneously defined, forbidding certain questions.
Ellias, James
core  

Polarizable Vanadium Dipoles Promote Water Dissociation on Vanadium‐Based Metal Organic Framework

Advanced Functional Materials, EarlyView.
The polarization of unpaired V 3d electrons weakens the H─O bond to improve water dissociation by the dual Vδ+:O─H and Pλ−:H─O coupling hydrogen bonds formation and relaxation. P@V‐MOF electrocatalyst shows low overpotentials (94 mV in acid, 178 mV in neutral, and 77 mV in alkaline solutions) with excellent stability for effective overall water ...
Xinjuan Liu, Jun Xu, Minmin Fan, Jingcheng Xu, Mengyuan Li, Yun Gong, Weiwei Yang, Lei Li, Yong Zhou, Deqiang Zhao, Yuhua Xue, Xingtao Xu, Chang Q. Sun, Liming Dai   +13 more
wiley   +1 more source

Exploring the Efficiency of Algerian Kaolinite Clay in the Adsorption of Cr(III) from Aqueous Solutions: Experimental and Computational Insights

Molecules
The current study comprehensively investigates the adsorption behavior of chromium (Cr(III)) in wastewater using Algerian kaolinite clay. The structural and textural properties of the kaolinite clay are extensively characterized through a range of ...
Karima Rouibah, Hana Ferkous, Meniai Abdessalam-Hassan, Bencheikh Lehocine Mossab, Abir Boublia, Christel Pierlot, Amdjed Abdennouri, Ivalina Avramova, Manawwer Alam, Yacine Benguerba, Alessandro Erto   +10 more
doaj   +1 more source

Anharmonic Thermal Motion Modelling in the Experimental XRD Charge Density Determination of 1-Methyluracil at T = 23 K

Molecules, 2021
The experimental electron density distribution (EDD) of 1-methyluracil (1-MUR) was obtained by single crystal X-ray diffraction (XRD) experiments at 23 K.
Riccardo Destro, Pietro Roversi, Mario Barzaghi, Leonardo Lo Presti   +3 more
doaj   +1 more source

Coherent excitation of ultracold atoms between ground and Rydberg states [PDF]

, 2011
This thesis describes the development of an experiment to study coherent population transfer between ground states, and between ground and Rydberg states, in ultracold atoms.
Abel, Richard Philip, ABEL, RICHARD,PHILIP   +1 more
core