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4 results for “Internal Conversion”
Deciphering methylation effects on S2(ππ∗) internal conversion in the simplest linear α,β-unsaturated carbonyl
<p>Here you will find the dataset related to the article entitled: Deciphering methylation effects on S2(ππ∗) internal conversion in the simplest linear α,β-unsaturated carbonyl.</p> <p>------------------------------------------------------------------------------</p> <p><strong>critical_points_geometries.zip</strong></p> <p>This repository contains the XYZ files of the critical points computed at the hh-TDA-ωPBEh/6-31G(d,p) (hh-TDA) and SA5-XMS(Im=0.3)-CASPT2(10,9)/cc-pVDZ (XMSPT2) levels of theory. Also, exmaple input files for MECI and geometry optimizations for TeraChem (hh-TDA level) and BAGEL (XMS-CASPT2).</p> <p>Notation:</p> <ul> <li>AC - Acrolein </li> <li>CR - Crotanaldehyde</li> <li>MVK - Methylvinylketone </li> <li>MA - Methacrolein </li> <li>S0min - Minimum of S0 electronic state</li> <li>S1min - Minimum of S1 electronic state</li> <li>S2min - Minimum of S2 electronic state</li> <li>S1S0_MECI - Minimum energy conical intersection at S1 and S0 electronic states intersection</li> <li>S2S1_MECI - Minimum energy conical intersection at S2 and S1 electronic states intersection</li> <li>NTpyr, CCpyr, N.... relates to the label of different MECI structures. Information regarding this nomenclature can be found in the Supporting Information of the paper.</li> </ul> <p>Computational details and extra information regarding these structures can be found in the main text and supporting information of the article. </p> <p>------------------------------------------------------------------------------------------------------------------------------------------</p> <p><strong>AIMS_ICs.zip</strong></p> <p>This repository contains all the initial conditions (ICs) sampled to perform the ab-initio multiple spawning dynamics simulations for acrolein (AC), crotanaldehyde (CR), methylvinylketone (MVK), and methacrolein (MA).</p> <p>For AC, CR, MVK and MA, 50 ICs were randomly sampled from a narrow window of 0.05 eV around 6.20 eV (from the calculated absorption spectra)</p> <p>For CR, 10 additional ICs were also sampled in addition to the 50, to ensure that the observed stalling in population decay around 600-900fs in not due to undersampling.</p> <p>All IC files are named as ICXXXX.dat where XXXX = randomly selected IC number</p> <p>Each IC file contains the cartesian coordinates in Bohr and the corresponding nuclear velocities in Bohr/atomic unit.</p>
Temperature effects on the internal conversion of excited adenine and adenosine
<p>This work aims to elucidate the dependence of the excited-state lifetime of adenine and adenosine on the temperature. So far, it has been experimentally shown that while adenine’s lifetime is unaffected by temperature, adenosine’s lifetime strongly depends on it. However, the non-Arrhenius temperature dependence has posed a challenge in explaining this phenomenon. We used surface hopping to simulate the dynamics of adenine and adenosine in the gas phase at 0 and 400 K. Temperature effects were incorporated in the initial conditions via Wigner sampling with thermal corrections. Our results confirm that adenine’s excited-state lifetime does not depend on temperature, while adenosine’s lifetime does. Adenosine’s dependency is due to intramolecular vibrational energy transfer from adenine to the ribose group. At 0 K, this transfer reduced the mean kinetic energy of adenine’s moiety so much that internal conversion is inhibited, and the lifetime elongated by a 2.3 factor compared to that at 400 K. The modeling also allowed definitively discarding the influence of viscosity, an alternative previously proposed explanation. </p>
Single stage conversion from external fixation to internal fixation in 40 Iraqi Pateints
Open the record for dataset details and reuse information.
How methylation affects S2(ππ∗) internal conversion in the simplest linear α,β-unsaturated carbonyl: a non-adiabatic dynamics perspective
<p><strong>critical_points_geometries.zip</strong></p> <p>This repository contains the XYZ files of the critical points computed at the hh-TDA-<span class="math-tex">\(\omega\)</span>PBEh/6-31G(d,p) (hh-TDA) and SA5-XMS(Im=0.3)-CASPT2(10,9)/cc-pVDZ (XMSPT2) levels of theory. Also, exmaple input files for MECI and geometry optimizations for TeraChem (hh-TDA level) and BAGEL (XMS-CASPT2).</p> <p>Notation:</p> <ul> <li>AC - Acrolein </li> <li>CR - Crotanaldehyde</li> <li>MVK - Methylvinylketone </li> <li>MA - Methacrolein </li> <li>S0min - Minimum of S0 electronic state</li> <li>S1min - Minimum of S1 electronic state</li> <li>S2min - Minimum of S2 electronic state</li> <li>S1S0_MECI - Minimum energy conical intersection at S1 and S0 electronic states intersection</li> <li>S2S1_MECI - Minimum energy conical intersection at S2 and S1 electronic states intersection</li> <li>NTpyr, CCpyr, N.... relates to the label of different MECI structures. Information regarding this nomenclature can be found in the Supporting Information of the paper.</li> </ul> <p>Computational details and extra information regarding these structures can be found in the main text and supporting information of the article. </p> <p>------------------------------------------------------------------------------------------------------------------------------------------</p> <p><strong>AIMS_ICs.zip</strong></p> <p>This repository contains all the initial conditions (ICs) sampled to perform the ab-initio multiple spawning dynamics simulations for acrolein (AC), crotanaldehyde (CR), methylvinylketone (MVK), and methacrolein (MA).</p> <p>For AC, CR, MVK and MA, 50 ICs were randomly sampled from a narrow window of 0.05 eV around 6.20 eV (from the calculated absorption spectra)</p> <p>For CR, 10 additional ICs were also sampled in addition to the 50, to ensure that the observed stalling in population decay around 600-900fs in not due to undersampling.</p> <p>All IC files are named as ICXXXX.dat where XXXX = randomly selected IC number</p> <p>Each IC file contains the cartesian coordinates in Bohr and the corresponding nuclear velocities in Bohr/atomic unit.</p> <p> </p>
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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.