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Diversifying Representations of Female Scientists on Social Media
In the absence of real-life role models, women scientists portrayed in the media enable young women to imagine themselves as future scientists. Both traditional media and social media have the potential to provide role...
Alexandra A Phillips, Catherine R Walsh, Korie A Grayson, Camilla E Penney, Fatima Husain
Aug 01, 2022
Comparisons of Different Force Fields in Conformational Analysis and Searching of Organic Molecules
This review aims to examine literature where different force fields are compared by their performances in conformational analysis and searching of organic molecules. Conformational analysis studies are those where energies...
Comparisons of Different Force Fields in Conformational Analysis and Searching of Organic Molecules
This review aims to examine literature where different force fields are compared by their performances in conformational analysis and searching of organic molecules. Conformational analysis studies are those where energies...
Density Functional Theory Transition-State Modeling for the Prediction of Ames Mutagenicity in 1,4 Michael Acceptors
Assessing the safety of new chemicals, without introducing the need for animal testing, is a task of great importance. The Ames test, a widely used bioassay to assess mutagenicity, can be an expensive, wasteful process with...
Density Functional Theory Transition-State Modeling for the Prediction of Ames Mutagenicity in 1,4 Michael Acceptors
Assessing the safety of new chemicals, without introducing the need for animal testing, is a task of great importance. The Ames test, a widely used bioassay to assess mutagenicity, can be an expensive, wasteful process with...
Comparing the Performances of Force Fields in Conformational Searching of Hydrogen-Bond-Donating Catalysts
Here, we compare the relative performances of different force fields for conformational searching of hydrogen-bond-donating catalyst-like molecules. We assess the force fields by their predictions of conformer energies...
Density Functional Theory in the Prediction of Mutagenicity
As a field, computational toxicology is concerned with using in silico models to predict and understand the origins of toxicity. It is fast, relatively inexpensive, and avoids the ethical conundrum of using animals in scientific...
A molecular communication channel consisting of a single reversible chain of hydrogen bonds in a conformationally flexible oligomer
David T.j. Morris, Steven M. Wales, David P. Tilly, Elliot H.e. Farrar, Matthew N. Grayson, John W. Ward, Jonathan Clayden
Sep 09, 2021
Communication of information through the global switching of conformation in synthetic molecules has hitherto entailed the inversion of chirality. Here, we report a class of oligomer through which information may be communicated...
Machine learning activation energies of chemical reactions
Application of machine learning (ML) to the prediction of reaction activation barriers is a new and exciting field for these algorithms. The works covered here are specifically those in which ML is trained to predict the...
activation barriers Chemical reactions data Machine Learning reactivity prediction /dk/atira/pure/subjectarea/asjc/1300/1303 name=Biochemistry /dk/atira/pure/subjectarea/asjc/1700/1706 name=Computer Science Applications /dk/atira/pure/subjectarea/asjc/1600/1606 name=Physical and Theoretical Chemistry /dk/atira/pure/subjectarea/asjc/2600/2605 name=Computational Mathematics /dk/atira/pure/subjectarea/asjc/2500/2505 name=Materials Chemistry
Machine learning and semi-empirical calculations
Modern QM modelling methods, such as DFT, have provided detailed mechanistic insights into countless reactions. However, their computational cost inhibits their ability to rapidly screen large numbers of substrates and catalysts...
Mechanistic Insights into a Chiral Phosphoric Acid-Catalyzed Asymmetric Pinacol Rearrangement
The first catalytic enantioselective pinacol rearrangement was reported by Antilla and co-workers in 2010. The reaction was catalyzed by a chiral phosphoric acid and resulted in high levels of enantioselectivity (up to 96% ee)....
Comparing the Performances of Force Fields in Conformational Searching of Hydrogen-Bond-Donating Catalysts
Here, we compare the relative performances of different force fields for conformational searching of hydrogen-bond-donating catalyst-like molecules. We assess the force fields by their predictions of conformer energies...
Machine learning activation energies of chemical reactions
Application of machine learning (ML) to the prediction of reaction activation barriers is a new and exciting field for these algorithms. The works covered here are specifically those in which ML is trained to predict the...
activation barriers Chemical reactions data Machine Learning reactivity prediction /dk/atira/pure/subjectarea/asjc/1300/1303 name=Biochemistry /dk/atira/pure/subjectarea/asjc/1700/1706 name=Computer Science Applications /dk/atira/pure/subjectarea/asjc/1600/1606 name=Physical and Theoretical Chemistry /dk/atira/pure/subjectarea/asjc/2600/2605 name=Computational Mathematics /dk/atira/pure/subjectarea/asjc/2500/2505 name=Materials Chemistry
A molecular communication channel consisting of a single reversible chain of hydrogen bonds in a conformationally flexible oligomer
David T.j. Morris, Steven M. Wales, David P. Tilly, Elliot H.e. Farrar, Matthew N. Grayson, John W. Ward, Jonathan Clayden
Sep 09, 2021
Communication of information through the global switching of conformation in synthetic molecules has hitherto entailed the inversion of chirality. Here, we report a class of oligomer through which information may be communicated...
B(C6F5)3-Catalyzed (E)-Selective Isomerization of Alkenes
Betty A Kustiana, Salma A Elsherbeni, Thomas G Linford-Wood, Rebecca L Melen, Matthew N Grayson, Louis Christian Morrill
Nov 14, 2022
Herein, we report the B(C 6F 5) 3-catalyzed E-selective isomerization of alkenes. The transition-metal-free method is applicable across a diverse array of readily accessible substrates, giving...
Mechanistic Insights into a Chiral Phosphoric Acid-Catalyzed Asymmetric Pinacol Rearrangement
The first catalytic enantioselective pinacol rearrangement was reported by Antilla and co-workers in 2010. The reaction was catalyzed by a chiral phosphoric acid and resulted in high levels of enantioselectivity (up to 96% ee)....
Density Functional Theory in the Prediction of Mutagenicity
As a field, computational toxicology is concerned with using in silico models to predict and understand the origins of toxicity. It is fast, relatively inexpensive, and avoids the ethical conundrum of using animals in scientific...
Noncovalent Interactions in the Oxazaborolidine-Catalyzed Enantioselective Mukaiyama Aldol
Current models for oxazaborolidine-catalyzed transition-state structures are determined by C–H···O–B and C–H···O═S formyl hydrogen bonding between the electrophile and catalyst. However, selectivity in the...
High-flow nasal oxygen vs. standard oxygen therapy for patients undergoing transcatheter aortic valve replacement with conscious sedation
S Scheuermann, A Tan, P Govender, M Mckie, J Pack, G Martinez, F Falter, S George, A A. Klein
Apr 14, 2023
Chiral Phosphoric Acid Catalysis
Matthew N. Grayson
Oct 01, 2021
Since Akiyama and Terada independently reported the introduction of chiral phosphoric acids (CPAs) as effective catalysts for Mannich-type reactions in 2004, the field of CPA catalysis has grown immensely. Terada reported in...
Chiral Phosphoric Acid Catalysis
Matthew N. Grayson
Oct 01, 2021
Since Akiyama and Terada independently reported the introduction of chiral phosphoric acids (CPAs) as effective catalysts for Mannich-type reactions in 2004, the field of CPA catalysis has grown immensely. Terada reported in...
B(C6F5)3-Catalyzed (E)-Selective Isomerization of Alkenes
Betty A Kustiana, Salma A Elsherbeni, Thomas G Linford-Wood, Rebecca L Melen, Matthew N Grayson, Louis Christian Morrill
Nov 14, 2022
Herein, we report the B(C 6F 5) 3-catalyzed E-selective isomerization of alkenes. The transition-metal-free method is applicable across a diverse array of readily accessible substrates, giving...
Electrochemical Deconstructive Methoxylation of Arylalcohols – A Synthetic and Mechanistic Investigation
Herein, we report a mechanistic investigation of a recently developed electrochemical method for the deconstructive methoxylation of arylalcohols. A combination of synthetic, electroanalytical, and computational experiments have...
Machine learning and semi-empirical calculations
Modern QM modelling methods, such as DFT, have provided detailed mechanistic insights into countless reactions. However, their computational cost inhibits their ability to rapidly screen large numbers of substrates and catalysts...
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