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Merging Directed C−H Activations with High-Throughput Experimentation: {Development|Improvement} of Predictable Iridium-Catalyzed C−H Aminations Applicable to Late-Stage Functionalization

Chemexpress October 17, 2024 0 Comments

Herein, we report an iridium-catalyzed directed C−H amination methodology {developed|created} {using|utilizing|making use of|employing|working with|applying} a high-throughput experimentation (HTE)-based {strategy|technique|method|approach|tactic}, applicable for the {needs|requirements|wants|demands|desires|requires} of automated {modern|contemporary|modern day} drug discovery. The…

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A {simple|easy|straightforward|basic|uncomplicated|very simple} fragment-based {method|technique|approach|strategy|system|process} for van derWaals corrections {over|more than} density functional theory

Chemexpress October 17, 2024 0 Comments

Modelling intermolecular noncovalent interactions {between|in between|among|amongst|involving} {large|big|huge|massive|substantial|significant} molecules remains a challenge for electron structure theory {community|neighborhood}. {This is|This really is|This can be|That is} {due to|because of|as a result of|on account…

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The Probabilistic Deconvolution {of the|from the|in the|on the|with the|of your} Distribution of Relaxation {Times|Occasions|Instances} with Finite Gaussian Processes

Chemexpress October 17, 2024 0 Comments

Electrochemical impedance spectroscopy (EIS) {is a|is really a|is actually a|can be a|is often a|is usually a} tool {widely|extensively|broadly} {used|utilized|employed|utilised|applied|made use of} to study the properties of electrochemical systems. The distribution…

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Molecular dynamics with constrained nuclear electronic orbital density functional theory: {Accurate|Correct|Precise} vibrational spectra from {efficient|effective} incorporation of nuclear quantum effects

Chemexpress October 16, 2024 0 Comments

Nuclear quantum effects play a {crucial|essential|vital|critical|important} {role|function|part} in {many|numerous|several|a lot of|quite a few|lots of} chemical and biological systems involving hydrogen atoms {yet|however|but} are {difficult|tough|challenging|hard|tricky|complicated} to {include|consist of|contain|incorporate|include things like|involve} in…

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DrugEx v3: Scaffold-Constrained Drug {Design|Style|Design and style} with Graph Transformer-based Reinforcement {Learning|Studying|Understanding|Finding out|Mastering}

Chemexpress October 16, 2024 0 Comments

{Due to|Because of|As a result of|On account of|Resulting from|As a consequence of} the {large|big|huge|massive|substantial|significant} drug-like chemical space {available|accessible|obtainable|offered|readily available|out there} to {search for|look for} feasible drug-like molecules, rational drug {design|style|design…

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An open-source framework for fast-yet-accurate calculation of quantum mechanical {features|attributes|functions|characteristics|capabilities|options}

Chemexpress October 16, 2024 0 Comments

We present the open-source framework kallisto that enables the {efficient|effective} and robust calculation of quantum mechanical {features|attributes|functions|characteristics|capabilities|options} for atoms and molecules.{For a|To get a|For any} benchmark set of 49 experimental…

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A minimalist {approach|method|strategy} to protein identification

Chemexpress October 16, 2024 0 Comments

This {work|function|perform|operate} demonstrates a minimal single-molecule proteolysis-free {approach|method|strategy} that {requires|demands|needs|calls for} {very|extremely|really|quite|incredibly|pretty} {small|little|tiny|modest|smaller|compact} samples, is non-destructive, {and can|and may} be translated with {currently|presently|at present|at the moment} {available|accessible|obtainable|offered|readily available|out there} {technology|technologies}…

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Independent gradient model {based on|according to|depending on|determined by} Hirshfeld partition (IGMH): {A new|A brand new} {method|technique|approach|strategy|system|process} for visual study of interactions in chemical systems

Chemexpress October 16, 2024 0 Comments

The independent gradient model (IGM) {originally|initially} proposed in Phys. Chem. Chem. Phys., 19, 17928 (2017) has been increasingly {popular|well-liked|well-known|common|well known|preferred} in visual {analysis|evaluation} of intramolecular and intermolecular interactions in {recent|current}…

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HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder

Chemexpress October 16, 2024 0 Comments

Graph-based architectures are becoming increasingly {popular|well-liked|well-known|common|well known|preferred} as a tool for structure generation. {Here|Right here}, we introduce a novel open-source architecture HyFactor {which is|that is|which can be} inspired by previously…

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Redox-addressable single-molecule junctions incorporating a persistent organic radical

Chemexpress October 15, 2024 0 Comments

The integration of radical (open-shell) species into single-molecule junctions at non-cryogenic temperatures {is a|is really a|is actually a|can be a|is often a|is usually a} {key|important|crucial|essential} to unlocking the {potential|possible|prospective} of…

Merging Directed C−H Activations with High-Throughput Experimentation: {Development|Improvement} of Predictable Iridium-Catalyzed C−H Aminations Applicable to Late-Stage Functionalization

A {simple|easy|straightforward|basic|uncomplicated|very simple} fragment-based {method|technique|approach|strategy|system|process} for van derWaals corrections {over|more than} density functional theory

The Probabilistic Deconvolution {of the|from the|in the|on the|with the|of your} Distribution of Relaxation {Times|Occasions|Instances} with Finite Gaussian Processes

Molecular dynamics with constrained nuclear electronic orbital density functional theory: {Accurate|Correct|Precise} vibrational spectra from {efficient|effective} incorporation of nuclear quantum effects

DrugEx v3: Scaffold-Constrained Drug {Design|Style|Design and style} with Graph Transformer-based Reinforcement {Learning|Studying|Understanding|Finding out|Mastering}

An open-source framework for fast-yet-accurate calculation of quantum mechanical {features|attributes|functions|characteristics|capabilities|options}

A minimalist {approach|method|strategy} to protein identification

Independent gradient model {based on|according to|depending on|determined by} Hirshfeld partition (IGMH): {A new|A brand new} {method|technique|approach|strategy|system|process} for visual study of interactions in chemical systems

HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder

Redox-addressable single-molecule junctions incorporating a persistent organic radical

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