|
2017
|
Designing porous electronic thin-film devices: band offsets and heteroepitaxy
published
| article-journal
doi:10.1039/c7fd00019g
|
|
2017-11-30
|
Halide Perovskite Heteroepitaxy: Bond Formation and Carrier Confinement at the PbS–CsPbBr3 Interface
published
| article-journal
doi:10.1021/acs.jpcc.7b10000
|
|
2017
|
Chemical bonding at the metal–organic framework/metal oxide interface: simulated epitaxial growth of MOF-5 on rutile TiO2
published
| article-journal
doi:10.1039/c7ta00356k
|
|
2018
|
Computer-aided design of metal chalcohalide semiconductors: from chemical composition to crystal structure
published
| article-journal
| CC-BY
doi:10.1039/c7sc03961a
|
|
2018
|
Materials discovery by chemical analogy: role of oxidation states in structure prediction
published
| article-journal
| CC-BY
doi:10.1039/c8fd00032h
|
|
2017
|
Heterogeneous catalytic hydrogenation of CO2 by metal oxides: defect engineering – perfecting imperfection
published
| article-journal
doi:10.1039/c7cs00026j
|
|
2017
|
Electronic structure design for nanoporous, electrically conductive zeolitic imidazolate frameworks
published
| article-journal
doi:10.1039/c7tc03150e
|
|
2018
|
The chemical forces underlying octahedral tilting in halide perovskites
published
| article-journal
doi:10.1039/c8tc02976h
|
|
2019-02-07
|
Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matching
published
| article-journal
doi:10.1063/1.5079485
|
|
2019-02-15
|
Designing interfaces in energy materials applications with first-principles calculations
published
| article-journal
doi:10.1038/s41524-019-0160-9
|
|
2018-11-02
|
Hydrogen Bonding versus Entropy: Revealing the Underlying Thermodynamics of the Hybrid Organic–Inorganic Perovskite [CH3NH3]PbBr3
published
| article-journal
doi:10.1021/acs.chemmater.8b03164
|
|
2019-04-18
|
Data-driven Discovery of Photoactive Quaternary Oxides using First-principles Machine Learning
unknown status
| post
| CC-BY-NC-ND
doi:10.26434/chemrxiv.8010422.v1
|
|
2019-04-18
|
Data-driven Discovery of Photoactive Quaternary Oxides using First-principles Machine Learning
unknown status
| post
| CC-BY-NC-ND
doi:10.26434/chemrxiv.8010422
|
|
2017-12-11
|
How Strong Is the Hydrogen Bond in Hybrid Perovskites?
published
| article-journal
doi:10.1021/acs.jpclett.7b03106
|
|
2019-06-10
|
SMACT: Semiconducting Materials by Analogy and Chemical Theory
published
| article-journal
| CC-BY
doi:10.21105/joss.01361
|
|
2019
|
Accelerated optimization of transparent, amorphous zinc-tin-oxide thin films for optoelectronic applications
published
| article-journal
doi:10.1063/1.5053683
|
|
2019
|
Metal-free perovskites for non linear optical materials
published
| article-journal
| CC-BY-NC
doi:10.1039/c9sc03378e
|
|
2018-12-07
|
Subwavelength Spatially Resolved Coordination Chemistry of Metal–Organic Framework Glass Blends
published
| article-journal
doi:10.1021/jacs.8b11548
|
|
2019-10-22
|
Differentiating the Role of Organic Additives to Assemble Open Framework Aluminosilicate Zeolites Using INS Spectroscopy
unknown status
| post
| CC-BY-NC-ND
doi:10.26434/chemrxiv.9959876.v1
|
|
2019-10-22
|
Differentiating the Role of Organic Additives to Assemble Open Framework Aluminosilicate Zeolites Using INS Spectroscopy
unknown status
| post
| CC-BY-NC-ND
doi:10.26434/chemrxiv.9959876
|
|
2019-01-03
|
Subwavelength Spatially Resolved Coordination Chemistry of Metal-Organic Framework Glass Blends.
published
| article-journal
doi:10.17863/cam.34792
|
|
2019-03-20
|
Data-driven discovery of photoactive quaternary oxides: dataset
published
| dataset
| CC-BY
doi:10.5281/zenodo.2600284
|
|
2019-03-20
|
Data-driven discovery of photoactive quaternary oxides: dataset
published
| dataset
| CC-BY
doi:10.5281/zenodo.2600285
|
|
2020-06-12
|
Understanding dynamic properties of materials using neutron spectroscopy and atomistic simulation
published
| article-journal
doi:10.1088/2399-6528/ab9c2e
|
|
2020-07-14
|
Modeling the dielectric constants of crystals using machine learning
published
| article-journal
doi:10.1063/5.0013136
|
|
2020-10-14
|
Data/code for Interpretable, calibrated neural networks for analysis and understanding of neutron spectra
published
| dataset
| CC-BY
doi:10.5281/zenodo.4088240
|
|
2020-10-14
|
Data/code for Interpretable, calibrated neural networks for analysis and understanding of neutron spectra
published
| dataset
| CC-BY
doi:10.5281/zenodo.4088239
|
|
2020-10-14
|
Data/code for Interpretable, calibrated neural networks for analysis and understanding of neutron spectra
published
| dataset
| CC-BY
doi:10.5281/zenodo.4270057
|
|
2020-11-12
|
Computers in neutron science
published
| article-journal
doi:10.1088/2399-6528/abc9d7
|
|
2021-04-06
|
A deep convolutional neural network for real-time full profile analysis of big powder diffraction data: Datasets
published
| dataset
| CC-BY
doi:10.5281/zenodo.4664596
|
|
2021-04-06
|
A deep convolutional neural network for real-time full profile analysis of big powder diffraction data: Datasets
published
| dataset
| CC-BY
doi:10.5281/zenodo.4664597
|
|
2021-05-14
|
Quantum Statistical Transport Phenomena in Memristive Computing Architectures
published
| article-journal
doi:10.1103/physrevapplied.15.054030
|
|
2021-05-25
|
Bandgap Engineering in the Configurational Space of Solid Solutions via Machine Learning: (Mg,Zn)O Case Study
published
| article-journal
| CC-BY
doi:10.1021/acs.jpclett.1c01031
|
|
2021-04-26
|
Revealing the Potential Crystal Structures of Earth-Abundant Nontoxic Photovoltaic CuBiI4
published
| article-journal
doi:10.1021/acs.cgd.1c00045
|
|
2022
|
Machine Learning in Materials Science
published
| book
doi:10.1021/acsinfocus.7e5033
|
|
2021-10-12
|
Entropy-based Active Learning of Graph Neural Network Surrogate Models for Materials Properties
published
| article-journal
doi:10.1063/5.0065694
|
|
2021-02-26
|
Interpretable, calibrated neural networks for analysis and understanding of inelastic neutron scattering data
published
| article-journal
doi:10.1088/1361-648x/abea1c
|
|
2021
|
FAPI-MAPBr-1-0-23000.ener
published
| dataset
doi:10.34691/fk2/pxnhbg/ucopba
|
|
2021
|
FAPI-MAPBr-COMVTOL-23-31ps-statistics.tar.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/cwzqcc
|
|
2021
|
FAPI-MAPBr-0-23ps-statistics.tar.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/xwfh5k
|
|
2021
|
FAPI-MAPBr-pos-1-23-31ps-COMVTOL.xyz.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/jjyfk7
|
|
2021
|
FAPI-MAPBr-1-23-31fs-COMVTOL.ener
published
| dataset
doi:10.34691/fk2/pxnhbg/fxjvba
|
|
2021
|
FAPI-MAPBr-vel-1.xyz-15001-23000.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/gqwveb
|
|
2021
|
FAPI-MAPBr-vel-1-23-31ps-COMVTOL.xyz.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/qxttt5
|
|
2021
|
FAPI-MAPBr-VC-relax.tar.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/kqaxps
|
|
2021
|
FAPI-vel-1-8001-16000.xyz.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/qojfg4
|
|
2021
|
FAPI-MAPBr-pos-1.xyz-15001-23000.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/tlqqgy
|
|
2021
|
FAPI-pos-1-8001-16000.xyz.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/qqgeid
|
|
2021
|
FAPI-pos-1-16001-28000.xyz.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/7difcq
|
|
2021
|
FAPI-MAPBr-pos-1.xyz-5001-15000.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/jy6vkz
|
|
2021
|
FAPI-MAPBr-vel-1.xyz-5001-15000.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/f3i7rz
|
|
2021
|
FAPI-1-8-28ps.ener
published
| dataset
doi:10.34691/fk2/pxnhbg/zprrtt
|
|
2021
|
FAPI-vel-1-16001-28000.xyz.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/twjal2
|
|
2021
|
MAPBr-pos-1-22001-26000.xyz.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/ubpfh9
|
|
2021
|
Video-MA.mpg
published
| dataset
doi:10.34691/fk2/pxnhbg/xltiym
|
|
2021
|
Video-FA-v2.mpg
published
| dataset
doi:10.34691/fk2/pxnhbg/7phzv6
|
|
2021
|
Video-MA-3Br-v2.mpg
published
| dataset
doi:10.34691/fk2/pxnhbg/1yhmvy
|
|
2021
|
Special-coordinates-FAPI-MAPBr-mix-LOCPOT.tar
published
| dataset
doi:10.34691/fk2/pxnhbg/kjjtxk
|
|
2021
|
dielectric.tar.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/nzevac
|
|
2021
|
Replicar los datos para: Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study
published
| dataset
doi:10.34691/fk2/pxnhbg
|
|
2022-06-03
|
Interpretable and Explainable Machine Learning for Materials Science and Chemistry
published
| article-journal
| CC-BY
doi:10.1021/accountsmr.1c00244
|
|
2022
|
FAPI-vel-1-12001-16000.xyz.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/mgdr0c
|
|
2023
|
A scalable neural network architecture for self-supervised tomographic image reconstruction
published
| article-journal
| CC-BY
doi:10.1039/d2dd00105e
|
|
2024-01-17
|
Effects of Grain Boundaries and Surfaces on Electronic and Mechanical Properties of Solid Electrolytes
published
| article-journal
| CC-BY-NC-ND
doi:10.1002/aenm.202304230
|
|
2024-10-01
|
Setting standards for data driven materials science
published
| article-journal
| CC-BY
doi:10.1038/s41524-024-01411-6
|
|
2024-09-01
|
Ionic species representations for materials informatics
published
| article-journal
| CC-BY
doi:10.1063/5.0227009
|
|
2019-06-10
|
SMACT: Semiconducting Materials by Analogy and Chemical Theory
published
| article
| v2.1
doi:10.5281/zenodo.3242315
|
|
2021
|
MAPBr-vel-1-22001-26000.xyz.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/mnsyvv
|
|
2021
|
MAPBr-vel-1.xyz-10001-18000.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/jhaajk
|
|
2021
|
MAPBr-pos-1-18001-22000.xyz.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/ji0f1p
|
|
2021
|
MAPBr-vel-1.xyz-6001-10000.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/vcqxr6
|
|
2021
|
FAPI-8-28ps-statistics.tar.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/zp9hgh
|
|
2021
|
MAPBr-pos-1-6001-18000.xyz.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/yibthe
|
|
2021
|
MAPBr-statistics-0-26ps.tar.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/qj8rwn
|
|
2021
|
Special-coordinates-FAPI-MAPBr-mix.tar.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/ozjvai
|
|
2021
|
Video-Br-1MA.mpg
published
| dataset
doi:10.34691/fk2/pxnhbg/zpxxsy
|
|
2021
|
MAPBr-vel-1-18001-22000.xyz.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/wddq9x
|
|
2021
|
FAPI-VC-relax.tar.bz2
published
| dataset
doi:10.34691/fk2/pxnhbg/z3ysal
|
|
2021
|
Video-MA-rot.mpg
published
| dataset
doi:10.34691/fk2/pxnhbg/vgqpvj
|
|
2022-07-05
|
UnlockNN: Uncertainty quantification for neural network models of chemical systems
published
| article
| 2.0.3
| CC-BY
doi:10.5281/zenodo.6799685
|
|
2022-07-05
|
UnlockNN: Uncertainty quantification for neural network models of chemical systems
published
| article
| 2.0.3
| CC-BY
doi:10.5281/zenodo.6799684
|
|
2022-03-18
|
Distributed representations of atoms and materials for machine learning
published
| article-journal
| CC-BY
doi:10.1038/s41524-022-00729-3
|
|
2023
|
Element similarity in high-dimensional materials representations
published
| article-journal
| CC-BY
doi:10.1039/d3dd00121k
|
|
2024-09-09
|
Predicting Colloidal Interaction Parameters from Small-Angle X-ray Scattering Curves Using Artificial Neural Networks and Markov Chain Monte Carlo Sampling
published
| article-journal
| CC-BY
doi:10.1021/jacsau.4c00368
|
|
2025-01-14
|
Mapping inorganic crystal chemical space
published
| article-journal
| CC-BY
doi:10.1039/d4fd00063c
|
|
2024
|
Obtaining parallax-free X-ray powder diffraction computed tomography data with a self-supervised neural network
published
| article-journal
doi:10.3204/pubdb-2025-00173
|
|
2021-02-26
|
Interpretable, calibrated neural networks for analysis and understanding of inelastic neutron scattering data
published
| article-journal
doi:10.1088/1361-648x/abea1c
|
|
2022-01-06
|
Breaking the Aristotype: Featurization of Polyhedral Distortions in Perovskite Crystals
published
| article-journal
doi:10.1021/acs.chemmater.1c02959
|
|
2022-03-31
|
Ultralow work function of the electride Sr<sub>3</sub>CrN<sub>3</sub>
published
| article-journal
| CC-BY
doi:10.1039/d1cp05623a
|
|
2022-08-08
|
Spinel nitride solid solutions: charting properties in the configurational space with explainable machine learning
published
| article
| 1.0.0
| CC-BY
doi:10.5281/zenodo.6974760
|
|
2022-08-08
|
Spinel nitride solid solutions: charting properties in the configurational space with explainable machine learning
published
| article
| 1.0.0
| CC-BY
doi:10.5281/zenodo.6974759
|
|
2021-11-19
|
Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study
published
| dataset
| CC-BY
doi:10.5281/zenodo.8006481
|
|
2024-02-23
|
Dual-Anion Strategy Induces Dual Enhancement Toward Ultrashort Phase-Matching Wavelength in Deep-UV Transparent d<sup>0</sup> Transition Metal Oxyfluorides
published
| article-journal
doi:10.1021/acsmaterialslett.4c00197
|
|
2024-11-27
|
Negative Muon Elemental Spectroscopy Data
published
| dataset
| CC-BY
doi:10.5281/zenodo.14230641
|
|
2024-11-27
|
Negative Muon Elemental Spectroscopy Data
published
| dataset
| CC-BY
doi:10.5281/zenodo.14230642
|