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Refinado por: Base de dados/Biblioteca: Engineered Materials Abstracts remover assunto: Physics remover Materials Science remover
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1
The Often-Overlooked Power of Summary Statistics in Exploratory Data Analysis: Comparison of Pattern Recognition Entropy (PRE) to Other Summary Statistics and Introduction of Divided Spectrum-PRE (DS-PRE)
The Often-Overlooked Power of Summary Statistics in Exploratory Data Analysis: Comparison of Pattern Recognition Entropy (PRE) to Other Summary Statistics and Introduction of Divided Spectrum-PRE (DS-PRE)
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The Often-Overlooked Power of Summary Statistics in Exploratory Data Analysis: Comparison of Pattern Recognition Entropy (PRE) to Other Summary Statistics and Introduction of Divided Spectrum-PRE (DS-PRE)

Avval, Tahereh G ; Moeini, Behnam ; Carver, Victoria ; Fairley, Neal ; Smith, Emily F ; Baltrusaitis, Jonas ; Fernandez, Vincent ; Tyler, Bonnie. J ; Gallagher, Neal ; Linford, Matthew R

Journal of chemical information and modeling, 2021-09, Vol.61 (9), p.4173-4189 [Periódico revisado por pares]

Washington: American Chemical Society

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2
Revised Basin-Hopping Monte Carlo Algorithm for Structure Optimization of Clusters and Nanoparticles
Revised Basin-Hopping Monte Carlo Algorithm for Structure Optimization of Clusters and Nanoparticles
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Revised Basin-Hopping Monte Carlo Algorithm for Structure Optimization of Clusters and Nanoparticles

Rondina, Gustavo G ; Da Silva, Juarez L. F

Journal of chemical information and modeling, 2013-09, Vol.53 (9), p.2282-2298 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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3
ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 8. Properties of Material Streams and Solvent Design
ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 8. Properties of Material Streams and Solvent Design
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ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 8. Properties of Material Streams and Solvent Design

Diky, Vladimir ; Chirico, Robert D ; Muzny, Chris D ; Kazakov, Andrei F ; Kroenlein, Kenneth ; Magee, Joseph W ; Abdulagatov, Ilmutdin ; Kang, Jeong Won ; Gani, Rafiqul ; Frenkel, Michael

Journal of chemical information and modeling, 2013-01, Vol.53 (1), p.249-266 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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4
Dependence of QSAR Models on the Selection of Trial Descriptor Sets: A Demonstration Using Nanotoxicity Endpoints of Decorated Nanotubes
Dependence of QSAR Models on the Selection of Trial Descriptor Sets: A Demonstration Using Nanotoxicity Endpoints of Decorated Nanotubes
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Dependence of QSAR Models on the Selection of Trial Descriptor Sets: A Demonstration Using Nanotoxicity Endpoints of Decorated Nanotubes

Shao, Chi-Yu ; Chen, Sing-Zuo ; Su, Bo-Han ; Tseng, Yufeng J ; Esposito, Emilio Xavier ; Hopfinger, Anton J

Journal of chemical information and modeling, 2013-01, Vol.53 (1), p.142-158 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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5
A perpendicular-anisotropy CoFeB–MgO magnetic tunnel junction
A perpendicular-anisotropy CoFeB–MgO magnetic tunnel junction
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A perpendicular-anisotropy CoFeB–MgO magnetic tunnel junction

Ikeda, S ; Ohno, H ; Miura, K ; Yamamoto, H ; Mizunuma, K ; Gan, H. D ; Endo, M ; Kanai, S ; Hayakawa, J ; Matsukura, F

Nature materials, 2010-09, Vol.9 (9), p.721-724 [Periódico revisado por pares]

England: Nature Publishing Group

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6
Robust structural identification via polyhedral template matching
Robust structural identification via polyhedral template matching
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Robust structural identification via polyhedral template matching

Larsen, Peter Mahler ; Schmidt, Søren ; Schiøtz, Jakob

Modelling and simulation in materials science and engineering, 2016-06, Vol.24 (5), p.55007-55024 [Periódico revisado por pares]

IOP Publishing

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7
The visual appearances of disordered optical metasurfaces
The visual appearances of disordered optical metasurfaces
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The visual appearances of disordered optical metasurfaces

Vynck, Kevin ; Pacanowski, Romain ; Agreda, Adrian ; Dufay, Arthur ; Granier, Xavier ; Lalanne, Philippe

Nature materials, 2022-09, Vol.21 (9), p.1035-1041 [Periódico revisado por pares]

England: Nature Publishing Group

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8
Implementation and Validation of Fully Relativistic GW Calculations: Spin–Orbit Coupling in Molecules, Nanocrystals, and Solids
Implementation and Validation of Fully Relativistic GW Calculations: Spin–Orbit Coupling in Molecules, Nanocrystals, and Solids
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Implementation and Validation of Fully Relativistic GW Calculations: Spin–Orbit Coupling in Molecules, Nanocrystals, and Solids

Scherpelz, Peter ; Govoni, Marco ; Hamada, Ikutaro ; Galli, Giulia

Journal of chemical theory and computation, 2016-08, Vol.12 (8), p.3523-3544 [Periódico revisado por pares]

United States: American Chemical Society

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9
Optimized Finite Difference Method for the Full-Potential XANES Simulations: Application to Molecular Adsorption Geometries in MOFs and Metal–Ligand Intersystem Crossing Transients
Optimized Finite Difference Method for the Full-Potential XANES Simulations: Application to Molecular Adsorption Geometries in MOFs and Metal–Ligand Intersystem Crossing Transients
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Optimized Finite Difference Method for the Full-Potential XANES Simulations: Application to Molecular Adsorption Geometries in MOFs and Metal–Ligand Intersystem Crossing Transients

Guda, Sergey A ; Guda, Alexander A ; Soldatov, Mikhail A ; Lomachenko, Kirill A ; Bugaev, Aram L ; Lamberti, Carlo ; Gawelda, Wojciech ; Bressler, Christian ; Smolentsev, Grigory ; Soldatov, Alexander V ; Joly, Yves

Journal of chemical theory and computation, 2015-09, Vol.11 (9), p.4512-4521 [Periódico revisado por pares]

United States: American Chemical Society

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10
Parallel Multistream Training of High-Dimensional Neural Network Potentials
Parallel Multistream Training of High-Dimensional Neural Network Potentials
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Parallel Multistream Training of High-Dimensional Neural Network Potentials

Singraber, Andreas ; Morawietz, Tobias ; Behler, Jörg ; Dellago, Christoph

Journal of chemical theory and computation, 2019-05, Vol.15 (5), p.3075-3092 [Periódico revisado por pares]

Washington: American Chemical Society

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