Results 41 to 50 of about 41,596 (260)

A Density Functional Theory‐Based Investigation of a pH‐ and Redox‐Driven Tristable [2]Rotaxane in CH2Cl2 Dilute Solution

ChemistryOpen
A recently synthesized pH‐ and redox‐driven tristable [2]rotaxane in dichloromethane solution (Angew. Chem. 2025, 64, e202414609) has been investigated within the framework of the Density Functional Theory DFT) in a polarizable and dielectric media via ...
Costantino Zazza, Nico Sanna, Stefano Borocci, Felice Grandinetti   +3 more
doaj   +1 more source

The strength of actinide–element bonds from the quantum theory of atoms-in-molecules

Dalton Transactions, 2015
Excellent correlation is found between standard QTAIM metrics and An–N bond lengths, and with N–N bond lengths and vibrational frequencies, but much poorer correlations exist with An–N and An–O interaction energies. Superior correlations are found between interaction energies and the change in the QTAIM charge on compound formation.
Huang, Qian-Rui, Kingham, Jennifer R, Kaltsoyannis, Nikolas; id_orcid 0000-0003-0293-5742   +2 more
openaire   +3 more sources

A Multi‐Scale Machine Learning Framework for the Inverse Design of High Entropy Alloys

Advanced Engineering Materials, EarlyView.
High‐entropy alloys offer vast potential for various applications, including electrocatalysis; however, their compositional complexity challenges conventional screening. We introduce an inverse‐design framework combining two neural networks to determine optimal compositions and reconstruct nanoparticle geometry from targeted properties and conventional
Mikael Takoutsin, Marta Campolucci, Nicolas de Andrade Ishiki, Nathan Mirgot, Nadir Zhamantay, Frédéric Kanoufi, Jennifer Peron, Jean Charlety, Emiliano Fonda, Valérie Briois, Marco Faustini, Maria‐Letizia De Marco, Christine Goyhenex, Ovidiu Ersen, Hervé Bulou   +14 more
wiley   +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

DNA‐Templated 2D Heterostructures as Phototriggered Dynamic Nanohybrids: From Releasing Molecular Loads to Controlling Enzyme Biocatalytic Function

Advanced Functional Materials, EarlyView.
DNA strands are employed both as dynamic linkers and nanoscale templates for the integration of Ag2S nanoparticles on MoS2, which in turn imparted photothermal responsiveness; this feature permits the selective cargo (fluorophore, quantum dots or an enzyme) release from the MoS2 surface in response to local heat induced by light irradiation.
Kai Chen, Haosen Miao, Weiying Hong, Matteo Palma   +3 more
wiley   +1 more source

Functionalizing Micro‐to‐Mesoscopic Electrode Architectures for Regulating Electron Transfer Behaviors in Electrocatalysis

Advanced Functional Materials, EarlyView.
A systematic review is conducted to assess the influence of electrode architecture across micro‐ to mesoscopic length scales on electron‐transfer pathways in electrocatalysis. We discuss the structure‐activity relationships in electrocatalytic applications, including resource recovery and environmental remediation, and provide cost‐effective, efficient
Manshu Zhao, Jiaojiao Zhang, Shideng Yuan, Xinmeng Yu, Keming Wan, Xiaoguang Duan, Zhining Wang   +6 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

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

Donor‐Engineered Chiral Indium–Salen Complexes for Tunable Circularly Polarized Luminescence

Advanced Functional Materials, EarlyView.
Chiral indium–salen complexes bearing electronically and structurally diverse donor substituents are presented as modular main‐group luminophores exhibiting tunable blue‐to‐green circularly polarized luminescence. Donor engineering systematically controls frontier‐orbital distribution, intraligand charge transfer, and excited‐state relaxation ...
Haein Kim, Minseo Ji, Khuslen Bazarragchaa, Yubin Choi, Gahyeon Baek, Ji Hye Lee, Heekyung Park, Houng Kang, Hyonseok Hwang, Huiyeong Ju, Jun Hui Park, Youngjo Kim, Min Kim, Youngmin You, Myung Hwan Park   +14 more
wiley   +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