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Dataset results
17 results for “reaction optimization”
Optimized structures of the stationary points on the potential energy surface of the OH(2Π) + C2H4 reaction
<p>This Zip file contains the cartesian coordinates of optimized stationary points of the OH(<sup>2</sup>Π) + C<sub>2</sub>H<sub>4</sub> potential energy surface published in our article “OH(<sup>2</sup>Π) + C<sub>2</sub>H<sub>4</sub> Reaction: A Combined Crossed Molecular Beam and Theoretical Study” (P<em>hys. Chem. A</em> 2023, 127, 21, 4609–4623), that can be found in <a href="https://doi.org/10.1021/acs.jpca.2c08662">https://doi.org/10.1021/acs.jpca.2c08662</a>.</p> <p>All calculations have been performed with Gaussian 09, Revision D.01.</p> <p>All structures have been optimized at B3LYP/aug-cc-pVTZ level of theory.</p>
Optimized structures of the stationary points on the potential energy surface of the O(3P, 1D) + HCCCN(X1Σ+) reaction
<p>This Zip file contains the cartesian coordinates of optimized stationary points of the O(<sup>3</sup>P, <sup>1</sup>D) + HCCCN(X<sup>1</sup>Σ<sup>+</sup>) potential energy surface published in our article “Reactions O(<sup>3</sup>P, <sup>1</sup>D) + HCCCN(X<sup>1</sup>Σ<sup>+</sup>) (Cyanoacetylene): Crossed-Beam and Theoretical Studies and Implications for the Chemistry of Extraterrestrial Environments” (<em>J. Phys. Chem. A</em> 2023, 127, 3, 685–703), that can be found in <a href="https://doi.org/10.1021/acs.jpca.2c07708">https://doi.org/10.1021/acs.jpca.2c07708</a>.</p> <p>All calculations have been performed with Gaussian 09, Revision D.01.</p> <p>All structures have been optimized at B3LYP/aug-cc-pVTZ level of theory.</p>
Optimized stationary points on the potential energy surface of the reaction of atomic oxygen O(3P) with acrylonitrile
<p>This Zip file contains the cartesian coordinates of optimized stationary points of the O(<sup>3</sup>P) + acrylonitrile potential energy surface (PES).</p> <p>The PES has been published in our article “A Computational Analysis of the Reaction of Atomic Oxygen O(<sup>3</sup>P) with Acrylonitrile”</p> <p>(<em>Lecture Notes in Computer Science</em> <strong>2021</strong>, 12958, 339-350), that can be found in https://doi.org/10.1007/978-3-030-87016-4_25 .</p> <p>All calculations have been performed with Gaussian 09, Revision D.01.</p> <p>All structures have been optimized at B3LYP/aug-cc-pVTZ level of theory.</p>
Optimized stationary points on the potential energy surfaces of the N(2D) + CH2CHCN and CN + CH2CHCN reactions
<p>This Zip file contains the cartesian coordinates of optimized stationary points on the potential energy surfaces (PESs) of two reactions: N(<sup>2</sup>D) + CH<sub>2</sub>CHCN (acrylonitrile) and CN + CH<sub>2</sub>CHCN.</p> <p>The PES has been published in our article “A Theoretical Investigation of the Reactions of N(<sup>2</sup>D) and CN with Acrylonitrile and Implications for the Prebiotic Chemistry of Titan”</p> <p>(<em>Lecture Notes in Computer Science</em> <strong>2022</strong>, 13378, 246-259), that can be found in https://doi.org/10.1007/978-3-031-10562-3_18 .</p> <p>All calculations have been performed with Gaussian 09, Revision D.01.</p> <p>All structures have been optimized at B3LYP/aug-cc-pVTZ level of theory.</p>
Optimized stationary points on the potential energy surfaces of the N(2D)+ C2H4 and N(2D)+ CH2CHCN reactions
<p>This Zip file contains the cartesian coordinates of optimized stationary points on the potential energy surfaces (PESs) of two reactions: N(<sup>2</sup>D)+ C<sub>2</sub>H<sub>4</sub> and N(<sup>2</sup>D)+ CH<sub>2</sub>CHCN.</p> <p>The PESs have been published in our article “Computational Investigation of the N(<sup>2</sup>D)+ C<sub>2</sub>H<sub>4</sub> and N(<sup>2</sup>D)+ CH<sub>2</sub>CHCN Reactions: Benchmark Analysis and Implications for Titan’s Atmosphere”</p> <p>(<em>Lecture Notes in Computer Science</em> <strong>2023</strong>, 14105, 705-717), that can be found in https://doi.org/10.1007/978-3-031-37108-0_45 .</p> <p>All calculations have been performed with Gaussian 09, Revision D.01.</p> <p>All structures have been optimized at B3LYP/aug-cc-pVTZ level of theory.</p>
Optimized stationary points on the potential energy surfaces of the S+(4S) + SiH2(1A1) and HSiS+/SiSH+ + NH3 reactions
<p>This Zip file contains the cartesian coordinates of optimized stationary points on the potential energy surfaces (PESs) of three reactions: S<sup>+</sup>(<sup>4</sup>S) + SiH<sub>2</sub>(<sup>1</sup>A<sub>1</sub>), <sup>3</sup>HSiS<sup>+</sup> + NH<sub>3</sub> and <sup>3</sup>SiSH<sup>+</sup> + NH<sub>3</sub>.</p> <p>These PESs are part of our paper “The S<sup>+</sup>(<sup>4</sup>S)+SiH<sub>2</sub>(<sup>1</sup>A<sub>1</sub>) Reaction: Toward the Synthesis of Interstellar SiS”</p> <p>(<em>Lecture Notes in Computer Science</em> <strong>2022</strong>, 13378, 233-245), that can be downloaded in https://doi.org/10.1007/978-3-031-10562-3_17 .</p> <p>All calculations have been performed with Gaussian 09, Revision D.01.</p> <p>All structures have been optimized at B3LYP/aug-cc-pV(T+d)Z level of theory.</p>
Optimized structures of selected stationary points on the potential energy surface of the HC3N + CN reaction
<p>This Zip file contains the cartesian coordinates of optimized stationary points of the HC<sub>3</sub>N + CN potential energy surface published in our article “Semiempirical Potential in Kinetics Calculations on the HC<sub>3</sub>N + CN Reaction” (<em>Molecules</em> <strong>2022</strong>, <em>27(7)</em>, 2297), that can be found in <a href="https://doi.org/10.3390/molecules27072297">https://doi.org/10.3390/molecules27072297</a> .</p> <p>All calculations have been performed with Gaussian 09, Revision D.01.</p> <p>All structures have been optimized at M06-2X/6-311+G(d,p) level of theory.</p>
Dataset for "A QM-CAMD approach to solvent design for optimal reaction rates"
<p>Dataset accompanying "A QM-CAMD approach to solvent design for optimal reaction rates". </p> <p>All Gaussian09 files for Step 2 of the proposed QM-CAMD algorithm</p> <p>Sample GAMS file for Step 4</p> <p>Excel spreadsheet containing a summary of results for all 3 case studies</p>
Combining Bayesian optimization and automation to simultaneously optimize reaction conditions and routes
<p>Yield and Conversion measurements for iodoalkylation reaction of four different terminal alkynes. The reaction conditions as well as the equivalent of the reactants and reagents for each of the three optimizers are listed in the corresponding JSON file. </p>
Revisiting the paradigm of reaction optimization in flow with a priori computational reaction intelligence
<p>The use of micro/meso-fluidic reactors has resulted in both new scenarios for chemistry and new requirements for chemists. Through flow chemistry, large-scale reactions can be performed in drastically reduced reactor sizes and reaction times. This obvious advantage comes with the concomitant challenge of re-designing long-established batch processes to fit these new conditions. The reliance on experimental trial-and-error to perform this translation frequently makes flow chemistry unaffordable, thwarting initial aspirations to revolutionize chemistry. By combining computational chemistry and machine learning, we have developed a model that provides predictive power tailored specifically to flow reactions. We show its applications to translate batch to flow, to provide mechanistic insight, to contribute reagent descriptors, and to synthesize a library of novel compounds in excellent yields after executing a single set of conditions.</p>
Reaction Optimizer Spreadsheet tool
<p>Synergistic data analysis tool for green chemistry. Includes visual kinetic analysis (variable time normalization analysis), a linear solvation energy relationship calculator to determine solvent effects, and green chemistry metrics.</p>
Revisiting the paradigm of reaction optimization in flow with a priori computational reaction intelligence
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A Customized Bayesian Algorithm to Optimize Enzyme-Catalyzed Reactions
<p>Data underlying the figures in the publication "A Customized Bayesian Algorithm to Optimize Enzyme-Catalyzed Reactions" published in <em>ACS Sustain. Chem. Eng.</em>, <strong>2023</strong>, <a href="https://doi.org/10.1021/acssuschemeng.3c02402">https://doi.org/10.1021/acssuschemeng.3c02402</a>.</p> <p>Table of contents:</p> <ul> <li><strong>sc3c02402_si_001.pdf</strong>, <strong>sc3c02402_si_002.pdf</strong>, <strong>sc3c02402_si_003.pdf, sc3c02402_si_004.pdf</strong>: DNA sequences, supplementary figures, materials, methods, availability of the program, synthesis protocols</li> <li><strong>sc3c02402_raw_data.zip</strong>: Raw data</li> </ul>
Reinforcement learning prioritizes general applicability in reaction optimization - optimization data logs
<p>A zipped file of all optimization data logs for publication "Reinforcement learning prioritizes general applicability in reaction optimization". Included in the files are: acquisition logs for simulation testing with synthetic data, simulation testing with various chemistry datasets and a real time amide coupling optimization</p>
An Integrated Self-Optimizing Programmable Chemical Synthesis and Reaction Engine
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Optimization data for determination of varenicline through its reaction with erythrosine
<p class="MsoNormal"><span>Varenicline is used along with education and counseling to help people stop smoking. Erythrosine B, the food additive has been recently investigated as a fluorescent dye for the determination of drugs. Herein, two new facile methods were examined for varenicline,</span><strong><span> </span></strong><span>the smoking cessation aid using this fluorochrome. In the first method; the fluorescence of erythrosine B was quenched by increasing concentrations of varenicline through ion-pair complex formation. This linear response was a basis for the spectrofluorimetric method for varenicline quantitation in pure and dosage forms. The quenching is correlated with the concentration linearly over the range of 0.4-4.0 μg/mL at 550 nm after excitation at 528 nm with a correlation coefficient of 0.9993. Different parameters were investigated to reach the optimal conditions with highest sensitivity and repeatability. The second method is depending on measuring the formed complex spectrophotometrically at 550 nm over the range of 1.0-10.0 μg/mL with excellent correlation coefficient of 0.9999. This ion-pair complex was measured at pH=4 using Britton Robinson buffer. The suggested methods were validated in consistent with ICH guidelines, with acceptable results. The procedures were utilized to test the uniformity of content of Champix tablets. By comparing to previous spectroscopic method; there was no significant difference as revealed from the calculated student t-test and variance ratio F test values.</span></p>
Optimization data for determination of varenicline through its reaction with erythrosine
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Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.