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135 results for “DFT”
CsPb(Cl/Br)3 DFT Dataset
<p>This upload contains processed density functional theory (DFT) data of CsPb(Cl/Br)3 perovskite alloy. The calculations were performed for a study of CsPb(Cl/Br)3 stability, where the DFT data was used to train an energy predicting machine learning model. The code related to the study is available through GitLab (https://gitlab.com/cest-group/learnsolar-cspbclbr).</p> <p>The data is divided into four data sets:</p> <p>cspbclbr_single_point<br> Single point DFT calculations of 10 000 algorithmically generated CsPb(Cl,Br)3 structures of four different space groups: Pm-3m, P4/mbm, I4/mcm, and Pnma. The Cl concentration follows binomial distribution. Lattice parameters and atomic positions are determined through Vegard's law. Cl/Br configurations are randomized and random deviations have been added to Cs positions as well as the tilting angles of the Pb coordination octahedra.</p> <p>cspbclbr_single_point_tails<br> Extends on cspbclbr_single_point by adding structures at the ends of the Cl/Br concentration range. Union of these two data sets has at least 100 atomic structures per Cl/Br concentration level for all four lattice types.</p> <p>cspbclbr_relax_uniform<br> Structure snapshots from 200 DFT relaxations. Initial structures for the relaxations were generated similarly to the single point data sets. Covers equally lattice types Pm-3m, P4/mbm, I4/mcm, and Pnma. The Cl concentration range is covered uniformly. Has atomic forces for each structure.</p> <p>cspbclbr_end_points<br> DFT relaxed pure CsPbCl3 and CsPbBr3 structures. Four different space groups: Pm-3m, P4/mbm, I4/mcm, and Pnma.</p>
Data for "Structure, short-range order, and phase stability of the Al$_x$CrFeCoNi high-entropy alloy: Insights from a perturbative, DFT-based analysis"
<p>Data associated with "Structure, short-range order, and phase stability of the AlxCrFeCoNi high-entropy alloy: Insights from a perturbative, DFT-based analysis", published in npj Comput. Mater. <strong>10</strong>, 271 (2024).</p>
Bromine Adsorption and Thermal Stability on Rh(111): A Combined XPS, LEED and DFT Study [doi: 10.1002/cphc.202300510]
<p>Primary data, meta data, and corresponding lists of figures & tables are included. [doi: 10.1002/cphc.202300510]</p>
Systematic DFT Modeling van der Waals Heterostructures from a Complete Configurational Basis Applied to γ-PC/WS2
<p>See the paper:</p> <p> </p> <p>Celis, J.; Cao, W. <em>J. Chem. Theory Comput.</em> <strong>2024</strong>, 20, 6, 2377-2389</p>
DFT-based Monte Carlo Trajectories for Surface Segregation of Disordered FCC AuCuPd Alloys
<p>A zip file containing 600 subfolders named as "mc_run_$idx"". Each subfolder contains an "analysis.json" and "run_state.json" containing an analysis of the surface segregation output and describing the simulation (the composition of the bulk slab, whether the simulation encountered any errors, etc). Optionally also includes a "job.out" with job logs.</p>
DFT-based Monte Carlo Trajectories for Surface Segregation of Disordered FCC AgAuCu Alloys
<p>A zip file containing 600 subfolders named as "mc_run_$idx". Each subfolder contains an "analysis.json" and "run_state.json" containing an analysis of the surface segregation output and describing the simulation (the composition of the bulk slab, whether the simulation encountered any errors, etc). Optionally also includes a "job.out" with job logs.</p>
DFT torsiondrive data for: MACE-OFF23: Transferable Machine Learning Force Fields for Organic Molecules
<p>MACE-OFF23: Transferable Machine Learning Force Fields for Organic Molecules</p> <div><a href="https://arxiv.org/search/physics?searchtype=author&query=Kov%C3%A1cs,+D+P">Dávid Péter Kovács</a>, <a href="https://arxiv.org/search/physics?searchtype=author&query=Moore,+J+H">J. Harry Moore</a>, <a href="https://arxiv.org/search/physics?searchtype=author&query=Browning,+N+J">Nicholas J. Browning</a>, <a href="https://arxiv.org/search/physics?searchtype=author&query=Batatia,+I">Ilyes Batatia</a>, <a href="https://arxiv.org/search/physics?searchtype=author&query=Horton,+J+T">Joshua T. Horton</a>, <a href="https://arxiv.org/search/physics?searchtype=author&query=Kapil,+V">Venkat Kapil</a>, <a href="https://arxiv.org/search/physics?searchtype=author&query=Witt,+W+C">William C. Witt</a>, <a href="https://arxiv.org/search/physics?searchtype=author&query=Magd%C4%83u,+I">Ioan-Bogdan Magdău</a>, <a href="https://arxiv.org/search/physics?searchtype=author&query=Cole,+D+J">Daniel J. Cole</a>, <a href="https://arxiv.org/search/physics?searchtype=author&query=Cs%C3%A1nyi,+G">Gábor Csányi </a><a href="https://doi.org/10.48550/arXiv.2312.15211">https://doi.org/10.48550/arXiv.2312.15211</a></div> <p> </p> <p>Supporting data including raw outputs from SPICE consistent torsion drives on the TorsionNet500 and OpenFF Biaryl datasets and HDF5 versions formated to be consistent with the rest of the SPICE dataset. See the <a href="../records/10975225">SPICE release</a> for more details. </p>
DFT-GIPAW NMR properties of sodium-silicate glasses
<p>DFT-GIPAW calculations (with VASP) of NMR properties of structural models of SiO2-Na2O glasses generated by classical and ab-initio molecular dynamics simulations. The database contains compositions with 10%, 20%, 30%, 40% and 50% mol. Na2O (10Na, 20Na, 30Na, 40Na and 50Na) with 300 atoms and 600 atoms, aiMD models of 700 atoms with 22.5% and 43.1% mol. Na2O (NS22.5 and NS43.1).</p> <p>Structures (300 atoms) have been extracted at 300K, 1000K, 1500K and 2000K (300K.zip, 1000K.zip, 1500K.zip and 2000K.zip) . Models at 300K have been optimized by CP2K before DFT-GIPAW (cellopt.zip). Similarly structures of 600 atoms at 300K and 1000K ( 600at_300K.zip and 600at_1000K.zip) are provided, in addition to aimd structures at 300K (CP2K) ( NS22.5 and NS43.1) aimd.zip and aimd_test.zip.</p> <p>For a detailed description, see DATABASE.pdf.</p> <p>For each composition, ascii files POSCAR , ISOCAR, EFGCAR and EFG_TCAR are provided.</p> <p>POSCAR : standard VASP file</p> <p>ISOCAR, EFGCAR and EFG_TCAR are modified POSCAR-type file with NMR parameters as described in the header line (see file) :</p> <p>ISOCAR: atom (ppm) sigma_iso (Direct) x y z</p> <p>EFGCAR: atom (MHz) Cq nq (Direct) x y z</p> <p>EFG_TCAR: atom V/A2 xx xy xz yx yy yz zx zy zz (Direct) x y z</p> <p> </p>
Strong toxic gas detection on Penta-BCP monolayers: insights from DFT calculations
<p>Rapid and accurate detection of toxic gases remains important for industrial safety and environmental well-being. This study examines the potential of <em>penta</em>-BCP monolayer as a high-performance toxic gas sensor utilizing the robust framework of density functional theory (DFT). <em>Penta</em>-BCP exhibits strong and selective interactions with specific toxic gas molecules, including CO, NO, and NO<sub>2</sub>. This results in the remarkable ability to readily capture these harmful gases while demonstrating minimal interaction with non-toxic counterparts such as H<sub>2</sub>, N<sub>2</sub>, CO<sub>2</sub>, and CH<sub>4</sub>, underlining its exceptional selectivity. Furthermore, <em>penta</em>-BCP has a significantly shorter recovery time for NO and NO<sub>2</sub> gases compared to <em>penta</em>-BCN, which has a similar structure. These findings collectively position <em>penta</em>-BCP as a frontrunner for the next generation of toxic gas sensors, paving the way for enhanced environmental monitoring and improved public health protection.</p>
Measurement Results of Single-Bit Sigma-Delta Modulator and Simulation Data for DFT Based RSSI Calculation
<p>Measurement of single-bit output data stream of an low-IF receiver with sigma-delta ADC. Inphase and Quadraturephase signals can be found in raw_rx_*.csv files. Simulation results of DFT based RSSI calculation are found in sim_RSSI_*.csv. Measurement results of the RSSI dynamic range are located in meas_RSSI_dynamicRange.csv.</p>
QM9-OR: DFT Optimized Geometries and Optical Rotations for Selected QM9 Molecules
<p>The QM9-OR data set consists of 121,416 molecules extracted from the original QM9 data set. For each molecule, the coordinate geometry is optimized using density functional theory, and the calculated specific rotations at three wavelengths using CAM-B3LYP/6-31G** are provided. The number of chiral centers and the absolute configurations are also provided for each molecule. Data set is a binary file in NumPy (npy) format. Each entry contains the following: index number, InChI identifier, Cartesian coordiantes, one-hot encoded atom type (H, C, N, O, F), chiral centers, and calculated optical rotations at 355 nm, 589.3 nm, and 633 nm.</p>
Spectroscopic data and DFT coordinates for "The three-spin intermediate at the O–O cleavage and proton pumping junction in heme–Cu oxidases"
<p>This dataset includes spectroscopic data and atomic coordinates of DFT structures in the manuscript titled "The three-spin intermediate at the O–O cleavage and proton pumping junction in heme–Cu oxidases". Spectroscopic data included are from magnetic circular dichroism (MCD), variable-temperature variable-field MCD, absorption and resonance Raman spectroscopies.</p>
Progeny Project DFT and DFTB data of MW9 and MW10 surfactant molecules
<p>DFT and DFTB (see dftb.org) data for the MW9 and MW10 PDI based surfactant molecules of the Progeny project.</p> <p>See README.txt in each subdirectory for more details.</p>
Progeny Project DFT data for MW1, MW2 and MW8 surfactant molecules
<p>DFT data, i.e. geometries, electronic eigenvalues, wave function "molden format" data and RESP charges</p> <p>for the MW1, MW2 and MW8 surfactants of the Progeny Project.</p> <p>See Readme.txt for more details.</p>
DFT calculated dielectric tensor Sb2S3
<p>Dielectric tensor of Sb2S3.</p> <p>Files generated for imaginary and real parts.</p> <p>Structure of the file: eV // dielectric function</p> <p>Details on the calculations are available at https://doi.org/10.1016/j.isci.2022.104377</p>
Atomic-scale polarization switching in wurtzite ferroelectrics - DFT data
<p>Data and models include structure files, nudged-elastic-band input/output files, plots, and GIF files of the polarization reversal for AlN and (Al,B)N. </p>
Alkane dataset for reactive chemistry neural network potentials at DFT and CASPT2 level
<p>datasets used for training and evaluating neural networks in the following work: Neural Network Potentials for Reactive Chemistry: CASPT2 Quality Potential Energy Surfaces for Bond Breaking <a href="https://doi.org/10.26434/chemrxiv-2023-13cv6">https://doi.org/10.26434/chemrxiv-2023-13cv6</a></p>
How to Compute Atomistic Insight in DFT clusters: the REG-IQA Approach
<p>Dataset for the paper "How to Compute Atomistic Insight in DFT clusters: the REG-IQA Approach" published to<i> Journal of Chemical Information and Modelling</i>.</p><p>The Dataset contains all the AIMAll calculations for each step of the intrinsic reaction coordinate of the HIV Protease hydrolysis described in the main manuscript and .xlsx files for all the REG-IQA results of the analyses pursued.</p>
DFT investigation on the application of pure and doped X12N12 (X = B and Al) fullerene-like nano-cages towards the adsorption of temozolomide
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DFT studies of the role of anion variation in physical properties of Cs2NaTlBr6-xClx (x = 0, 1, 2, 3, 4, 5, and 6) mixed halide double perovskites for optoelectronics
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