Uncovering Required Molecular Properties for Interface Regulators and Modification Mechanisms for Zn Anode in Aqueous Batteries
Sign Up to like & getrecommendations! Published in 2024 at "Advanced Functional Materials"
DOI: 10.1002/adfm.202418993
Abstract: Inhomogeneous deposition and side reactions at Zn anode in aqueous batteries seriously limit the electrochemical performance. Electrolyte additives at low content are desired, and the uncovery of fundamental required molecular properties is necessary. Herein, systematic… read more here.
Keywords: uncovering required; anode aqueous; properties interface; molecular properties ... See more keywords
A Multi‐Task Self‐Supervised Strategy for Predicting Molecular Properties and FGFR1 Inhibitors
Sign Up to like & getrecommendations! Published in 2025 at "Advanced Science"
DOI: 10.1002/advs.202412987
Abstract: Studying the molecular properties of drugs and their interactions with human targets aids in better understanding the clinical performance of drugs and guides drug development. In computer‐aided drug discovery, it is crucial to utilize effective… read more here.
Keywords: task self; molecular properties; multi task; self supervised ... See more keywords
Asymmetric Acceptors Enabling Organic Solar Cells to Achieve an over 17% Efficiency: Conformation Effects on Regulating Molecular Properties and Suppressing Nonradiative Energy Loss
Sign Up to like & getrecommendations! Published in 2020 at "Advanced Energy Materials"
DOI: 10.1002/aenm.202003177
Abstract: Y6, as a state‐of‐the‐art nonfullerene acceptor (NFA), is extensively optimized by modifying its side chains and terminal groups. However, the conformation effects on molecular properties and photovoltaic performance of Y6 and its derivatives have not… read more here.
Keywords: energy; molecular properties; conformation effects; loss ... See more keywords
Molecular properties and tautomeric equilibria of isolated flavins
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26957
Abstract: Flavins are employed as redox cofactors and chromophores in a plethora of flavoenzymes. Their versatility is an outcome of intrinsic molecular properties of the isoalloxazine ring modulated by the protein scaffold and surrounding solvent. Thus,… read more here.
Keywords: tautomeric equilibria; molecular properties; chemistry; isolated flavins ... See more keywords
Determination of molecular properties for moscovium halides (McF and McCl)
Sign Up to like & getrecommendations! Published in 2020 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-020-2573-4
Abstract: Advanced relativistic quantum chemistry calculations were used for the first time to provide accurate determinations of fundamental molecular properties for two moscovium halides (McX, X = F and Cl). The recommended values presented here were obtained with… read more here.
Keywords: moscovium halides; molecular properties; chemistry; mcf mccl ... See more keywords
Theoretical investigation of the molecular properties of PtBO and PdBO
Sign Up to like & getrecommendations! Published in 2017 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2017.03.015
Abstract: Abstract The molecular properties of the ground and low-lying excited states of PtBO and PdBO were calculated using density functional theory and high-level ab initio methods. Spin-orbit coupling was also considered to identify the true… read more here.
Keywords: molecular properties; investigation molecular; ptbo pdbo; theoretical investigation ... See more keywords
Investigation into molecular properties of pristine corannulene and its analogs with B/N-doping at hub location
Sign Up to like & getrecommendations! Published in 2020 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2020.113002
Abstract: Abstract A suitable approach to modify the fundamental nature of π-conjugated systems is to embed of the elements of the main groups into their framework, giving rise to attractive electronic and optoelectronic properties. We have… read more here.
Keywords: properties pristine; investigation molecular; hub; molecular properties ... See more keywords
Characterization of molecular properties of wheat starch from three different types of breads using asymmetric flow field-flow fractionation (AF4).
Sign Up to like & getrecommendations! Published in 2019 at "Food chemistry"
DOI: 10.1016/j.foodchem.2019.125090
Abstract: In this study, molecular properties of wheat starch from three different types of breads were analyzed using asymmetric flow field-flow (AF4) connected to multi-angle light scattering (MALS) and differential refractive index (dRI) detectors. This analysis… read more here.
Keywords: properties wheat; different types; molecular properties; wheat starch ... See more keywords
Comparison of the molecular properties and volatile compounds of Maillard reaction products derived from animal- and cereal-based protein hydrolysates.
Sign Up to like & getrecommendations! Published in 2022 at "Food chemistry"
DOI: 10.1016/j.foodchem.2022.132609
Abstract: The changes in the molecular properties and volatile compounds of Maillard reaction products obtained from chicken bone extract (CBE), wheat protein (WP), and rice protein (RP) hydrolysates were compared in this study. Pressure cooking was… read more here.
Keywords: properties volatile; molecular properties; volatile compounds; maillard reaction ... See more keywords
Impact of functional groups substitution on the molecular properties of magnesium and scandium phthalocyanines
Sign Up to like & getrecommendations! Published in 2018 at "Inorganica Chimica Acta"
DOI: 10.1016/j.ica.2018.07.043
Abstract: Abstract This investigation reports the molecular properties of magnesium and scandium phthalocyanines, substituted with different functional groups such as methyl (CH3), hydroxyl (OH), amine (NH2), carboxyl (COOH) and aldehyde (CHO) using DFT method. The structure… read more here.
Keywords: properties magnesium; scandium phthalocyanines; molecular properties; magnesium scandium ... See more keywords
Assessment of pesticides volatilization potential based on their molecular properties using the TyPol tool.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of hazardous materials"
DOI: 10.1016/j.jhazmat.2021.125613
Abstract: Following treatment, amounts of pesticides can reach the atmosphere because of spray drift, volatilization from soil or plants, and/or wind erosion. Monitoring and risk assessment of air contamination by pesticides is a recent issue and… read more here.
Keywords: molecular properties; volatilization potential; air; volatilization ... See more keywords