Uncategorized Archives - Page 94 of 174

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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Reactivity {Studies|Research} of Thiophosgene and its Halo Versionstowards Diazo Derivatives

Chemexpress October 15, 2024 0 Comments

The reactions of thiophosgene with diazo derivatives {gives|provides|offers} dichloro-alkene derivatives and cyclized, 1,{2|two},3-thiadiazoles respectively. The {product|item|solution} formation is {mainly|primarily|mostly} {depending on|based on|according to} substitutions on diazo substrates. When its halo…

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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…

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{Using|Utilizing|Making use of|Employing|Working with|Applying} pH dependence {to understand|to know} mechanisms in electrochemical CO reduction

Chemexpress October 15, 2024 0 Comments

Electrochemical conversion of CO({2|two}) into hydrocarbons and oxygenates is envisioned as a promising path towards closing the carbon cycle in {modern|contemporary|modern day} {technology|technologies}. To this day, {however|nevertheless|nonetheless|even so|on the other…

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Identifying Novel Inhibitors for Hepatic Organic Ani-on Transporting Polypeptides by Machine-learning {based|primarily based} Virtual Screening

Chemexpress October 15, 2024 0 Comments

Integration of statistical {learning|studying|understanding|finding out|mastering} {methods|techniques|strategies|approaches|procedures|solutions} with structure-based modeling approaches {is a|is really a|is actually a|can be a|is often a|is usually a} {contemporary|modern} {strategy|technique|method|approach|tactic} to {identify|determine|recognize} novel lead compounds in…

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Clustering and Halogen Effects Enabled Red/Near-Infrared {Room|Space|Area} Temperature Phosphorescence from Aliphatic Cyclic Imides

Chemexpress October 15, 2024 0 Comments

Pure organics with {room|space|area} temperaturephosphorescence (RTP) are urgently demanded in {advanced|sophisticated} optoelectronic andbioelectronic applications. {However|Nevertheless|Nonetheless|Even so|On the other hand|Having said that}, {currently|presently|at present|at the moment} reported phosphors are mostlyaromatics and…

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Tuning the magnetic properties of NiPS3 {through|via|by means of|by way of} organic-ion intercalation

Chemexpress October 15, 2024 0 Comments

Atomically thin van der Waals magnetic crystals are characterized by tunable magnetic properties {related|associated|connected} to their low dimensionality. {While|Whilst|Although|Even though|When|Though} electrostatic gating has been {used|utilized|employed|utilised|applied|made use of} to tailor their…

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Synthesis and styrene copolymerization of novel alkoxy ring-substituted tert-butyl phenylcyanoacrylates

Chemexpress October 14, 2024 0 Comments

Novel alkoxy ring-substituted tert-butyl phenylcyanoacrylates, RPhCH=C(CN)CO2C(CH3){3|three} ({where|exactly where} R is 2-methoxy, 3-methoxy, 4-methoxy, 2-ethoxy, 3-ethoxy, 4-ethoxy, 4-propoxy, 4-butoxy) {were|had been|have been} {prepared|ready} and copolymerized with styrene. The acrylates {were|had been|have…

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Ring Contraction Reactions of a Non-Benzenoid Aromatic Cation {and a|along with a|as well as a|plus a|and also a|in addition to a} Neutral Homoaromatic {System|Method|Program|Technique} into Benzene Derivatives

Chemexpress October 14, 2024 0 Comments

Aromaticity {is one of the|is among the|is amongst the} most intriguing {concepts|ideas} in organic chemistry. {Simple|Easy|Straightforward|Basic|Uncomplicated|Very simple} and extended benzenoid aromatic systems {have been|happen to be|have already been} {very|extremely|really|quite|incredibly|pretty} {well|nicely|effectively|properly}…

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

Reactivity {Studies|Research} of Thiophosgene and its Halo Versionstowards Diazo Derivatives

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

{Using|Utilizing|Making use of|Employing|Working with|Applying} pH dependence {to understand|to know} mechanisms in electrochemical CO reduction

Identifying Novel Inhibitors for Hepatic Organic Ani-on Transporting Polypeptides by Machine-learning {based|primarily based} Virtual Screening

Clustering and Halogen Effects Enabled Red/Near-Infrared {Room|Space|Area} Temperature Phosphorescence from Aliphatic Cyclic Imides

Tuning the magnetic properties of NiPS3 {through|via|by means of|by way of} organic-ion intercalation

Synthesis and styrene copolymerization of novel alkoxy ring-substituted tert-butyl phenylcyanoacrylates

Ring Contraction Reactions of a Non-Benzenoid Aromatic Cation {and a|along with a|as well as a|plus a|and also a|in addition to a} Neutral Homoaromatic {System|Method|Program|Technique} into Benzene Derivatives

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