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76 results for “Potential energy”
Highly Accurate Potential Energy Surface and Dipole Moment Surface for Nitrous Oxide and Ames-296K Infrared Line Lists for 14N216O and Minor Isotopologues
<p>First generation data product and IR line lists for Nitrous Oxide (N<sub>2</sub>O), including an isotopologue-independent <em>ab initio</em> PES of Nitrous Oxide refined with selected HITRAN energy levels below 7000 cm<sup>-1</sup> and experimental <em>G</em><sub>V</sub> at higher energies, an <em>ab initio </em>DMS fitted with CCSD(T)/aug-cc-pV(T,Q,5)Z dipoles computed up to 20,000 cm<sup>-1</sup> above potential minimum and extrapolated to one-electron basis set limit, room temperature IR line lists for 12 N<sub>2</sub>O isotopologues of <sup>14/15</sup>N and <sup>16/17/18</sup>O, and a combination "natural" list with terrestrial abundances. This project is funded by NASA Grant 18-APRA18-0013 through NASA/SETI Institute Co-operative Agreement 80NSSC20K1358. See https://huang.seti.org/N2O/n2o.html for data format and abundance information.</p> <ol> <li>Ames-0 and Ames-1 PES subroutine & coefficient files, and PES refinement related files including reference energy level list and refinement output.</li> <li><em>J</em>=0-150 energy level lists of <sup>14</sup>N<sub>2</sub><sup>16</sup>O and 11 minor isotopologues, computed on the Ames-1 PES. The .zip file contains 12 compressed .tgz files.</li> <li> Ames-1 DMS subroutine & coefficient files, and <em>ab initio</em> data;</li> <li> Ames-296K IR line lists for <sup>14</sup>N<sub>2</sub><sup>16</sup>O and 11 minor isotopologues, each with 100% abundance. Computed using Ames-1 DMS and rovibrational wavefunctions for those energy levels acquired on Ames-1 PES; 12 .tgz files combined into one .zip file</li> <li> A "natural" Ames-296K IR line list for N<sub>2</sub>O, including transitions from all 12 isotopologues with their 296K intensities scaled by terrestrial abundances. Computed on the Ames-1 PES and DMS. </li> <li>ORIGIN project file for related analysis and figures. Use Origin Viewer to open on PC and MAC, <a href="https://www.originlab.com/viewer/dl.aspx">https://www.originlab.com/viewer/dl.aspx</a> </li> </ol> <p>Line List Data Format: (N<sub>2</sub>O is the 4<sup>th</sup> molecules in HITRAN, we use 40+iso#, e.g., 41 - 446; 42 - 456; 43 - 546; 44 - 448; 45 - 447; ...)</p> <pre>iso wavenumber S(Ames-2021) A21(Ames-2021) E"(Ames-1) vtet_qn' vtet_qn" JPS' #root' JPS" #root" J' J" wang_symmetry 43 2540.050758 2.696686E-31 2.829145E+00 4329.863425 0 0 3 1 0 0 50 2 2 109 49 1 2 24 50 49 e e </pre> <p><strong>Table 1</strong>. Abundances and number of IR lines of 12 N<sub>2</sub>O isotopologues in the Ames-296K <em>natural</em> IR line list for N<sub>2</sub>O up to 15,000 cm<sup>-1</sup> and intensity down to 10<sup>-31</sup> cm/molecule. Their wavenumber range <em>f</em><sub>max</sub> (in cm<sup>-1</sup>), intensity max <em>S</em><sub>296K</sub><sup>max</sup>, and intensity sum are also included for each isotopologue. Intensities are scaled by corresponding abundances, in cm<sup>-1</sup>/molecule.cm<sup>-2</sup>.</p> <table align="center"> <tbody> <tr> <td> <p>#</p> </td> <td> <p>Iso</p> </td> <td> <p>Abundance</p> </td> <td> <p><em>#lines</em></p> </td> <td> <p><em>f</em><sub>max</sub> (cm<sup>-1</sup>)</p> </td> <td> <p><em>S</em><sub>296K</sub><sup>max</sup></p> </td> <td> <p>Intensity Sum</p> </td> </tr> <tr> <td> <p>1</p> </td> <td> <p>446</p> </td> <td> <p>0.990333</p> </td> <td> <p>1387178</p> </td> <td> <p>15000</p> </td> <td> <p>1.0217E-18</p> </td> <td> <p>7.2848E-17</p> </td> </tr> <tr> <td> <p>2</p> </td> <td> <p>456</p> </td> <td> <p>3.64093E-3</p> </td> <td> <p>375607</p> </td> <td> <p>14896</p> </td> <td> <p>3.5696E-21</p> </td> <td> <p>2.5816E-19</p> </td> </tr> <tr> <td> <p>3</p> </td> <td> <p>546</p> </td> <td> <p>3.64093E-3</p> </td> <td> <p>411253</p> </td> <td> <p>14970</p> </td> <td> <p>3.7098E-21</p> </td> <td> <p>2.6639E-19</p> </td> </tr> <tr> <td> <p>4</p> </td> <td> <p>448</p> </td> <td> <p>1.98582E-3</p> </td> <td> <p>377008</p> </td> <td> <p>14875</p> </td> <td> <p>1.8990E-21</p> </td> <td> <p>1.4206E-19</p> </td> </tr> <tr> <td> <p>5</p> </td> <td> <p>447</p> </td> <td> <p>3.69280E-4</p> </td> <td> <p>238697</p> </td> <td> <p>13964</p> </td> <td> <p>3.6668E-22</p> </td> <td> <p>2.6767E-20</p> </td> </tr> <tr> <td> <p>6</p> </td> <td> <p>556</p> </td> <td> <p>1.33858E-5</p> </td> <td> <p>93754</p> </td> <td> <p>11640</p> </td> <td> <p>1.2867E-23</p> </td> <td> <p>9.3609E-22</p> </td> </tr> <tr> <td> <p>7</p> </td> <td> <p>548<sup>*</sup></p> </td> <td> <p>7.30080E-6</p> </td> <td> <p>93609</p> </td> <td> <p>10681</p> </td> <td> <p>6.8881E-24</p> </td> <td> <p>5.1939E-22</p> </td> </tr> <tr> <td> <p>8</p> </td> <td> <p>458<sup>*</sup></p> </td> <td> <p>7.30080E-6</p> </td> <td> <p>86397</p> </td> <td> <p>10578</p> </td> <td> <p>6.5998E-24</p> </td> <td> <p>4.9864E-22</p> </td> </tr> <tr> <td> <p>9</p> </td> <td> <p>547<sup>*</sup></p> </td> <td> <p>1.35765E-6</p> </td> <td> <p>55324</p> </td> <td> <p>9065</p> </td> <td> <p>1.3299E-24</p> </td> <td> <p>9.7874E-23</p> </td> </tr> <tr> <td> <p>10</p> </td> <td> <p>457<sup>*</sup></p> </td> <td> <p>1.35765E-6</p> </td> <td> <p>50539</p> </td> <td> <p>8804</p> </td> <td> <p>1.2718E-24</p> </td> <td> <p>9.4017E-23</p> </td> </tr> <tr> <td> <p>11</p> </td> <td> <p>558<sup>*</sup></p> </td> <td> <p>2.68412E-8</p> </td> <td> <p>15761</p> </td> <td> <p>6373</p> </td> <td> <p>2.3969E-26</p> </td> <td> <p>1.8219E-24</p> </td> </tr> <tr> <td> <p>12</p> </td> <td> <p>557<sup>*</sup></p> </td> <td> <p>4.99134E-9</p> </td> <td> <p>8498</p> </td> <td> <p>4964</p> </td> <td> <p>4.6171E-27</p> </td> <td> <p>3.4327E-25</p> </td> </tr> </tbody> </table>
Database for "Estimation of the Energy Recovery and Emission Potential of Typically Incinerated Norwegian Waste Classes"
<p>A great challenge for waste-to-energy power plants is their uncertain and variable feedstock, which<br> can lead to the power plants not being run as efficiently as possible, leading to reduced energy<br> output and control of emissions. A way to describe the feedstock is to use surrogates. This is a<br> method where the hundreds or thousands of different species of a feedstock are modelled using a few<br> surrogate species, enabling the feedstock’s modelling. The surrogates also provide an estimation<br> of the HHV and the fraction of biomass, oil-based waste and inorganics.<br> This thesis formulated surrogates for waste classes typically incinerated, using a linear least-square<br> solution between available surrogate species and experimental values. Most of the species used<br> were from two existing models in the literature, but three new species were created to improve the<br> representation of some waste classes containing fossil-originated wastes, rubber and PET. These<br> were made by creating reactions based on experimental data from the literature and then testing<br> these reactions under pyrolysis conditions in a stochastic reactor model.<br> The surrogates for the waste classes were formulated by first dividing the waste into components<br> and then finding the surrogate formulation for each component. There were found surrogates<br> for 41 components, which were used to create the surrogate formulation for 30 waste classes. It<br> was found that most of the surrogates modelled the elemental composition accurately compared<br> to experimental values. A statistical overview of the experimental and model data for the waste<br> classes was also created. This overview is relevant for stakeholders in waste management and for<br> other research, such as life-cycle analysis.</p>
Oxydation of the chromophore group in Venus66azF. Structures at minima on the potential energy surface.
<p>Minima on the potential energy surface obtained at the QM(PBE0-D3/6-31G*)/MM(AMBER) level.</p> <p>Th reaction path is REAC ->INT1 -> INT2 -> PROD</p>
Potential energy surfaces and rovibrational line lists for thioformyl cyanide
<p>Molpro restart files (ASCII) for the XSURF program of the potential energy and dipole moment surfaces of thioformyl cyanide (HCSCN) and its fully deuterated isotopologue. Rovibrational line list (ASCII) for HCSCN obtained from RVCI calculations. Data refer to the publication <em>Thioformyl cyanide, HC(S)CN, revisited: Accurate rovibrational simulations for a molecule observed in interstellar clouds </em>(http://dx.doi.org/10.1080/00268976.2023.2262059)<em>.</em></p>
Data file for paper: Javier Rubio-Garcia; Anthony R J Kucernak, Rutao Liu and Barun K Chakrabarti "Hydrogen/functionalized benzoquinone for a high-performance regenerative fuel cell as a potential large-scale energy storage platform"
<p>The data in this spreadsheet was used to produce the figures in the paperJavier Rubio-Garcia; Anthony R J Kucernak, Rutao Liu and Barun K Chakrabarti "Hydrogen/functionalized benzoquinone for a high-performance regenerative fuel cell as a potential large-scale energy storage platform"Journal of Materials Chemistry A, 2020, DOI: 10.1039/C9TA12396B</p> <p>Please cite the above reference if you wish to use this data</p>
RIBuild: Energy saving potential, LCA and LCC - case studies
<p>Data set from</p> <p>(1) Danish, Latvian and Italian desk-top case studies on energy saving potential, including description and output from building simulation using national simulation tools, referring to RIBuild Task 5.1.</p> <p>(2) LCA and LCC analyses on Italian case study, referring to RIBuild Task 5.2 and 5.3.</p> <p>Overview of data files to be found in ’RIBuild data WP5 Case studies’ as part of this dataset.</p> <p>Further details to be found in RIBuild deliverable D5.1 (Task 5.1 and 5.2) and D5.2 (Task 5.3).</p>
Mirror of "ENSPRESO - an open data, EU-28 wide, transparent and coherent database of wind, solar and biomass energy potentials"
<h2>Mirrored from Joint Research Centre Data Catalogue</h2><p><a href="https://data.jrc.ec.europa.eu/collection/id-00138#datasets">https://data.jrc.ec.europa.eu/collection/id-00138#datasets</a></p><blockquote><p>This collection contains datasets from ENSPRESO, an EU-28 wide, open dataset for energy models on renewable energy potentials, at national (NUTS0) and regional levels (NUTS2) for the 2010-2050 period. Within ENSPRESO, ENergy Systems Potential Renewable Energy SOurces, technical potentials are provided for wind, solar and biomass, based on coherent GIS-based land-restriction scenarios. For wind, resource evaluation also considers setback distances as well as high resolution geo-spatial wind speed data. For solar, potentials are derived from irradiation data and available area for solar applications. For biomass, agriculture, forestry and waste sectors are considered. The temporal resolution for wind and solar is both annual and year fractions (timeslices as used by JRC-EU-TIMES). ENSPRESO complements the EMHIRES collection, that provides meteorologically derived power time series at high temporal and spatial resolution. ENSPRESO can impact the results of any energy model by improving its analyses of the competition and complementarity of energy technologies.</p></blockquote><p><a href="https://publications.jrc.ec.europa.eu/repository/search/?filter=CONTRIBUTOR:RUIZ%20CASTELLO%20Pablo">RUIZ CASTELLO Pablo</a>; <a href="https://publications.jrc.ec.europa.eu/repository/search/?filter=CONTRIBUTOR:NIJS%20Wouter">NIJS Wouter</a>; <a href="https://publications.jrc.ec.europa.eu/repository/search/?filter=CONTRIBUTOR:TARVYDAS%20Dalius">TARVYDAS Dalius</a>; <a href="https://publications.jrc.ec.europa.eu/repository/search/?filter=CONTRIBUTOR:SGOBBI%20Alessandra">SGOBBI Alessandra</a>; <a href="https://publications.jrc.ec.europa.eu/repository/search/?filter=CONTRIBUTOR:ZUCKER%20Andreas">ZUCKER Andreas</a>; <a href="https://publications.jrc.ec.europa.eu/repository/search/?filter=CONTRIBUTOR:PILLI%20Roberto">PILLI Roberto</a>; <a href="https://publications.jrc.ec.europa.eu/repository/search/?filter=CONTRIBUTOR:CAMIA%20Andrea">CAMIA Andrea</a>; <a href="https://publications.jrc.ec.europa.eu/repository/search/?filter=CONTRIBUTOR:THIEL%20Christian">THIEL Christian</a>; <a href="https://publications.jrc.ec.europa.eu/repository/search/?filter=CONTRIBUTOR:HOYER-KLICK%20Carsten">HOYER-KLICK Carsten</a>; <a href="https://publications.jrc.ec.europa.eu/repository/search/?filter=CONTRIBUTOR:DALLA%20LONGA%20Francesco">DALLA LONGA Francesco</a>; <a href="https://publications.jrc.ec.europa.eu/repository/search/?filter=CONTRIBUTOR:KOBER%20Tom">KOBER Tom</a>; <a href="https://publications.jrc.ec.europa.eu/repository/search/?filter=CONTRIBUTOR:BADGER%20Jake">BADGER Jake</a>; <a href="https://publications.jrc.ec.europa.eu/repository/search/?filter=CONTRIBUTOR:VOLKER%20Patrick">VOLKER Patrick</a>; <a href="https://publications.jrc.ec.europa.eu/repository/search/?filter=CONTRIBUTOR:ELBERSEN%20Berien">ELBERSEN Berien</a>; <a href="https://publications.jrc.ec.europa.eu/repository/search/?filter=CONTRIBUTOR:BROSOWSKI%20Andre">BROSOWSKI Andre</a>; <a href="https://publications.jrc.ec.europa.eu/repository/search/?filter=CONTRIBUTOR:THR%C3%84N%20Daniela">THRÄN Daniela</a>; <a href="https://publications.jrc.ec.europa.eu/repository/search/?filter=CONTRIBUTOR:JONSSON%20Klas">JONSSON Klas</a></p><h3>How to cite</h3><p>Ruiz Castello, P., Nijs, W., Tarvydas, D., Sgobbi, A., Zucker, A., Pilli, R., Camia, A., Thiel, C., Hoyer-Klick, C., Dalla Longa, F., Kober, T., Badger, J., Volker, P., Elbersen, B., Brosowski, A., Thrän, D. and Jonsson, K., ENSPRESO - an open data, EU-28 wide, transparent and coherent database of wind, solar and biomass energy potentials, European Commission, 2019, JRC116900.</p><p>European Commission</p><p>JRC116900</p><h3>Remarks</h3><p>The originator of this mirror requires stable and reliable URLs due to an integration of the dataset into an automated workflow. The data catalogue has frequent outages.</p>
Risk Assessment for Insects of Concern Based on Wind Energy Potential
<p>Zip includes species distribution model rasters created by me as well as R code to create risk assessment. Inclusion layers were provided by the authors of https://doi.org/10.1016/j.energy.2021.120044 to use as part of my study.</p>
Dataset for Learning in Continuous Action Space for Developing High Dimensional Potential Energy Models
<p>The NN potentials developed in this study and the other available MLIP methods such as GAP, SNAP, qSNAP, and MEGNET used for benchmarking.</p>
Potential energy surfaces for HCCNCS and DCCNCS
<p>Molpro restart files (ASCII compressed) for the XSURF program of the potential energy surfaces for HCCNCS AND DCCNCS. The expansion point of these surfaces is the 2nd order transition state of the linear structure. Vibrational structure calculations based on these surfaces are reported in "A combined computational and experimental study on the vibrational structure of ethynyl isothiocyanate, HCCNCS, a molecule with a Champagne bottle potential" (https://doi.org/10.1016/j.jms.2022.111626).</p>
Script and data of "Role of Frictional Processes in Mesoscale Eddy Available Potential Energy Budget in the Global Ocean"
<p>% File description:</p> <p>1. Cal_conversions.m: a set of functions calculating the EAPE-EKE and EAPE-EKE conversion terms with CESM output data in B-grid</p> <p>2. smooth2a.m: function of boxcar filtering</p> <p>3. CONV_u100_2d.mat: data of the global distribution of upper 100 m averaged conversion terms used in Figure 2 of the manuscript<br> % Variables inside the file:<br> CONVa_H_u100: MAPE-EAPE conversion driven by frictional process<br> CONVo_H_u100: MAPE-EAPE conversion driven by non-frictional process<br> CONVa_V_u100: EAPE-EKE conversion driven by frictional process<br> CONVo_V_u100: EAPE-EKE conversion driven by non-frictional process</p> <p>4. CONV_profile.mat: data of the vertical profiles of global and regional averaged EAPE-EKE conversion terms used in Figure 3 of the manuscript<br> % Variables inside the file:<br> % Vertical profiles of quasi-global-averaged EAPE-EKE conversion <br> CONVa_V_GLO_profile: driven by frictional process<br> CONVo_V_GLO_profile: driven by non-frictional process<br> CONVttw_V_GLO_profile: reproduced by TTW balance <br> <br> % Vertical profiles of EAPE-EKE conversion averaged in western boundary current regions<br> CONVa_V_WBCE_profile: driven by frictional process<br> CONVo_V_WBCE_profile: driven by non-frictional process<br> CONVttw_V_WBCE_profile: reproduced by TTW balance </p> <p> % Vertical profiles of EAPE-EKE conversion averaged in subtropical gyres<br> CONVa_V_STG_profile: driven by frictional process<br> CONVo_V_STG_profile: driven by non-frictional process<br> CONVttw_V_STG_profile: reproduced by TTW balance <br> <br> % Vertical profiles of EAPE-EKE conversion averaged in subpolar gyres<br> CONVa_V_SPG_profile: driven by frictional process<br> CONVo_V_SPG_profile: driven by non-frictional process<br> CONVttw_V_SPG_profile: reproduced by TTW balance </p> <p> % Vertical profiles of EAPE-EKE conversion averaged in the Southern Ocean<br> CONVa_V_SO_profile: driven by frictional process<br> CONVo_V_SO_profile: driven by non-frictional process<br> CONVttw_V_SO_profile: reproduced by TTW balance </p> <p>5. CONV_SeasDiff.mat: data of the seasonal difference (winter minus summer) of global and regional averaged conversion terms used in Figure 3 of the manuscript<br> % Variables inside the file:<br> % Vertical profiles of the seasonal difference of quasi-global-averaged EAPE-EKE conversion <br> CONVa_V_GLO_SeasDiff: driven by frictional process<br> CONVo_V_GLO_SeasDiff: driven by non-frictional process<br> CONVttw_V_GLO_SeasDiff: reproduced by TTW balance <br> <br> % Vertical profiles of the seasonal difference of EAPE-EKE conversion averaged in western boundary current regions<br> CONVa_V_WBCE_SeasDiff: driven by frictional process<br> CONVo_V_WBCE_SeasDiff: driven by non-frictional process<br> CONVttw_V_WBCE_SeasDiff: reproduced by TTW balance </p> <p> % Vertical profiles of the seasonal difference of EAPE-EKE conversion averaged in subtropical gyres<br> CONVa_V_STG_SeasDiff: driven by frictional process<br> CONVo_V_STG_SeasDiff: driven by non-frictional process<br> CONVttw_V_STG_SeasDiff: reproduced by TTW balance <br> <br> % Vertical profiles of the seasonal difference of EAPE-EKE conversion averaged in subpolar gyres<br> CONVa_V_SPG_SeasDiff: driven by frictional process<br> CONVo_V_SPG_SeasDiff: driven by non-frictional process<br> CONVttw_V_SPG_SeasDiff: reproduced by TTW balance </p> <p> % Vertical profiles of the seasonal difference of EAPE-EKE conversion averaged in the Southern Ocean<br> CONVa_V_SO_SeasDiff: driven by frictional process<br> CONVo_V_SO_SeasDiff: driven by non-frictional process<br> CONVttw_V_SO_SeasDiff: reproduced by TTW balance </p> <p>6. Coord_lon_lat_zw.mat: coordinate information for the variables in "CONV_u100_2d.mat", "CONV_profile.mat"and "CONV_SeasDiff.mat"<br> % Variables inside the file:<br> lon: longitude for the global distributions of the conversion terms<br> lat: latitude for the global distributions of the conversion terms<br> z_w: depth of each vertical level for vertical profiles of conversion terms</p>
Potential energy surfaces for aminoborane and its isotopologues
<p>Molpro restart files (ASCII compressed) for the XSURF program of the potential energy surfaces for aminoborane, H2NBH2, and its isotopologues. Vibrational structure calculations based on these surfaces are reported in "Quantum chemical rovibrational analysis of aminoborane and its isotopologues" (<a href="https://doi.org/10.1002/jcc.26893">https://doi.org/10.1002/jcc.26893).</a></p>
Potential energy surface for methanimine
<p>Molpro restart file (ASCII) for the XSURF program of the potential energy expanded in terms of normal coordinates of methanimine. Data refer to the publication <em>VSCF/VCI theory based on the Podolsky Hamiltonian</em> (https://doi.org/10.1063/5.0213401).<em><br></em></p>
Control generation of eddy available potential energy
Open the record for dataset details and reuse information.
Dataset for the paper "Electrochemical and Spectroscopic Characterisation of Organic Molecules with High Positive Redox Potentials for Energy Storage in Aqueous Flow Cells", DOI:10.1039/d4ya00366g
<table> <tbody> <tr> <td>The data in this spreadsheet was used to produce the figures in the paper</td> </tr> <tr> <td>Authors:</td> <td>Christopher G. Cannon, Peter A. A. Klusener, Nigel P. Brandon, and Anthony R. J. Kucernak</td> </tr> <tr> <td>Title:</td> <td>Electrochemical and Spectroscopic Characterisation of Organic Molecules with High Positive Redox Potentials for Energy Storage in Aqueous Flow Cells</td> </tr> <tr> <td>Journal:</td> <td>Energy Advances</td> </tr> <tr> <td>DOI:</td> <td>DOI:10.1039/d4ya00366g</td> </tr> <tr> <td>Please cite the above reference if you wish to use this data</td> </tr> <tr> <td> </td> <td> </td> </tr> <tr> <td>DOI of data:</td> <td><span>10.5281/zenodo.13712672</span></td> </tr> </tbody> </table>
Data associated with the study titled "Tailored anharmonic potential energy surfaces for infrared signatures"
<p><br>This repository contains the files for the computational study on "Tailored anharmonic potential energy surfaces for infrared signatures". The repository is organised into different folders as described below: </p> <p><br>================================================================<br>catechol <br>================================================================</p> <p>=============<br>1_opt: This folder contains the optimized xyz structure of catechol (B2PLYP-D3/aug-cc-pVTZ) <br>=============</p> <p>=============<br>2_pes: This folder contains all calculated potential energy surfaces (PES) and dipole moment surfaces (DMS) of catechol for the applied high-level (hl - B2PLYP), low-level (ll - r2SCAN-3c), and multilevel (ml) for all applied underlying coordinate types (FALCON and normal modes). The PES and DMS are provided in the MidasCPP sum-over-product format with the ending ".mop". The respective applied coordinates can be found in the subdirectory declared with "mol" and are given in the respective "Molecule.mmol" file format of MidasCpp. Folder declaration with e.g. "2mode, 6mode" etc. refer to a number of coordinates the PES is generated on. "2mc, 3mc" etc. refers to the respective mode-coupling level. </p> <p>/fc: refers to FALCON generated coordinates.</p> <p>/fc/full: refers to PES and DMS in the hl, ll, ml for the vibrational space with 36 FALCON coordinates. </p> <p>/fc/red: refers to PES and DMS in the hl, ll and ml for the reduced vibrational spaces of 2-mode, 6-mode and 12-modes generated with the FALCON growing scheme. </p> <p>/nc: refers to PES and DMS in the hl, ll, ml on normal modes of catechol. <br>============= </p> <p><br>===============================================================<br>uracil<br>===============================================================</p> <p>=============<br>1_opt: This folder contains the optimized xyz structure of uracil (B2PLYP-D3/aug-cc-pVTZ)<br>=============</p> <p>=============<br>2_pes: This folder contains all calculated potential energy surfaces (PES) and dipole moment surfaces (DMS) of catechol for the applied high-level (hl - B2PLYP), low-level (ll - r2SCAN-3c), and multilevel (ml) for all applied underlying coordinate types (FALCON and normal modes). The PES and DMS are provided in the MidasCPP sum-over-product format with the ending ".mop". The respective applied coordinates can be found in the subdirectory declared with "mol" and are given in the respective "Molecule.mmol" file format of MidasCpp. Folder declaration with e.g. "2mode, 6mode" etc. refer to a number of coordinates the PES is generated on. "2mc, 3mc" etc. refers to the respective mode-coupling level.</p> <p>/fc: refers to PES and DMS generated of created vibrational subspaces with the FALCON growing scheme.</p> <p>/nc/full: refers to PES and DMS in the HL, LL and ML with all normal coordinates.</p> <p>/nc/red/: refers to PES and DMS in the HL and LL for a selected number of normal coordinates.<br>=============</p> <p> </p> <p>==============================================================<br>falcon<br>==============================================================</p> <p>Input and output files for the generation of all FALCON coordinates in this work. </p>
SESMG Model Definitions: "Potential-Risk and No-Regret Options for Urban Energy System Design - A Sensitivity Analysis"
<p>Each of the files is one SESMG model definition used for the study "Potential-Risk and No-Regret Options for Urban Energy System Design - A Sensitivity Analysis". Further information can be found in this publication. The file names indicate to which sensitivity analysis of the study the individual model definition belongs to. Used acronyms: "ng" = natural gas.</p>
SESMG Model Results: "Potential-Risk and No-Regret Options for Urban Energy System Design - A Sensitivity Analysis"
<p>Each of the folders contains SESMG results for a sensitivity analysis of the study "Potential-Risk and No-Regret Options for Urban Energy System Design - A Sensitivity Analysis". More information can be found in this publication. Each folder contains two subfolders. The "cost-minimum" subfolder contains the results for financially optimized systems, and the "emission-minimum" subfolder contains the results for GHG emission-optimized systems. Within these subfolders, the results for different gradations of the respective sensitivity parameters are stored in separate sub-subfolders. The 01_reference_total_ghg_emissions folder has a slightly different structure. Since the results are not separated into financially and emissions-optimized scenarios, the results of different gradations are stored directly in the main folder of this sensitivity analysis.</p>
The potential of sector coupling in future European energy systems soft linking between the Dispa-SET and JRC-EU-TIMES models - Dataset
<p>Supporting dataset and Dispa-SET version used within "The potential of sector coupling in future European energy systems soft linking between the Dispa-SET and JRC-EU-TIMES models" paper.</p>
Phase portrait and potential energy function of the dynamical system corresponding to modified ZK equation for ion-acoustic waves in a magnetized electron-ion plasma with generalized (r, q) distributed electrons
<p>These figures (a) and (b) represent phase portrait and potential energy function of the dynamical system corresponding to the mZK equation for ion-acoustic waves in a magnetized electron-ion plasma with generalized (r, q) distributed electrons for q = 5 and r = 0.1. These figures contain three fixed points P<sub>0,</sub> P<sub>1 </sub>and P<sub>2</sub> with one separatrix. The figure (a) contains one family of supernonlinear periodic orbits, two families of periodic orbits and one pair of homoclinic orbits at P<sub>0. </sub>The figure (b) contains the potential energy function with two local minima and one maxima which is necessary condition for supernonlinear wave. </p>
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