UB Paderborn / Katalog / Suche / in CDI

The Aluminum-Ion Battery: A Sustainable and Seminal Concept?

Frontiers in chemistry, 2019-05, Vol.7, p.268-268

2019

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Li(Ni,Co,Al)O2 Cathode Delithiation: A Combination of Topological Analysis, Density Functional Theory, Neutron Diffraction, and Machine Learning Techniques

Journal of physical chemistry. C, 2017-12, Vol.121 (51), p.28293-28305

2017

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Combined DFT and geometrical-topological analysis of Li-ion conductivity in complex hydrides

Inorganic chemistry frontiers, 2020-09, Vol.7 (17), p.3115-3125

2020

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The CSD and knowledge databases: from answers to questions

CrystEngComm, 2020-11, Vol.22 (43), p.7298-7307

2020

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Anisotropy of Elastic Properties of Metal–Organic Frameworks and the Breathing Phenomenon

Journal of physical chemistry. C, 2019-10, Vol.123 (40), p.24651-24658

2019

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Ionic Transport in Doped Solid Electrolytes by Means of DFT Modeling and ML Approaches: A Case Study of Ti-Doped KFeO2

Journal of physical chemistry. C, 2019-12, Vol.123 (49), p.29533-29542

2019

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New Quasicrystal Approximant in the Sc–Pd System: From Topological Data Mining to the Bench

Chemistry of materials, 2020-02, Vol.32 (3), p.1064-1079

2020

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From Simple to Complex: Design of Inorganic Crystal Structures with a Topologically Extended Zintl–Klemm Concept

The journal of physical chemistry letters, 2020-10, Vol.11 (19), p.8114-8120

2020

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Effect of the solute-solvent interface on small-angle neutron scattering from organic solutions of short alkyl chain molecules as revealed by molecular dynamics simulation

Journal of applied crystallography, 2013-04, Vol.46 (2), p.372-378

2013

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Li(Ni,Co,Al)O 2 Cathode Delithiation: A Combination of Topological Analysis, Density Functional Theory, Neutron Diffraction, and Machine Learning Techniques

Journal of physical chemistry. C, 2017-12, Vol.121 (51), p.28293-28305

2017

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Graph neural networks for predicting structural stability of Cd- and Zn-doped γ -CsPbI3

Computational materials science, 2024-01, Vol.232, p.112672, Article 112672

2024

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Hybrid DFT/Data-Driven Approach for Searching for New Quasicrystal Approximants in Sc‑X (X = Rh, Pd, Ir, Pt) Systems

Crystal growth & design, 2022-07, Vol.22 (7), p.4570-4581

2022

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Ionic Transport in Doped Solid Electrolytes by Means of DFT Modeling and ML Approaches: A Case Study of Ti-Doped KFeO 2

Journal of physical chemistry. C, 2019-12, Vol.123 (49), p.29533-29542

2019

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Topological analysis of procrystal electron densities as a tool for computational modeling of solid electrolytes: A case study of known and promising potassium conductors

AIP Conference Proceedings, 2019, Vol.2163 (1)

2019

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The and knowledge databases: from answers to questions

CrystEngComm, 2020-11, Vol.22 (43), p.7298-737

2020

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On the microstructure of organic solutions of mono-carboxylic acids: Combined study by infrared spectroscopy, small-angle neutron scattering and molecular dynamics simulations

Chemical physics, 2015-11, Vol.461, p.1-10

2015

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Geology and Genesis of the Natalka Gold Deposit, Northeast Russia

International geology review, 1994-12, Vol.36 (12), p.1113-1138

1994

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Pd and Pt Catalyst Poisoning in the Study of Reaction Mechanisms: What Does the Mercury Test Mean for Catalysis?

ACS catalysis, 2019-04, Vol.9 (4), p.2984-2995

2019

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The phenomenon of "dead" metal in heterogeneous catalysis: opportunities for increasing the efficiency of carbon-supported metal catalysts

Chemical science (Cambridge), 2023-12, Vol.14 (48), p.1462-1473

2023

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Bioceramics Composed of Octacalcium Phosphate Demonstrate Enhanced Biological Behavior

ACS applied materials & interfaces, 2014-10, Vol.6 (19), p.16610-16620

2014

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Common-Mode Clutter Filtering for the Problem of Sounding Multilayer Media Using Ground-Penetrating Radar

Remote sensing (Basel, Switzerland), 2023-05, Vol.15 (11), p.2751

2023

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The CD44high Subpopulation of Multifraction Irradiation-Surviving NSCLC Cells Exhibits Partial EMT-Program Activation and DNA Damage Response Depending on Their p53 Status

International journal of molecular sciences, 2021-02, Vol.22 (5), p.2369

2021

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Nonreciprocity of Optical Absorption in the Magnetoelectric Antiferromagnet CuB2O4

Magnetochemistry, 2023-04, Vol.9 (4), p.95

2023

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Comparative analysis of DFT-vdW vs. Coulomb energies for configurational space of layered cathode material at different delithiation levels

EPJ Web of Conferences, 2019, Vol.201, p.2004

2019

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Topology-based description of the NCA cathode configurational space and an approach of its effective reduction

EPJ Web of Conferences, 2018, Vol.177, p.2005

2018

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The Aluminum-Ion Battery: A Sustainable and Seminal Concept?

Li(Ni,Co,Al)O2 Cathode Delithiation: A Combination of Topological Analysis, Density Functional Theory, Neutron Diffraction, and Machine Learning Techniques

Combined DFT and geometrical-topological analysis of Li-ion conductivity in complex hydrides

The CSD and knowledge databases: from answers to questions

Anisotropy of Elastic Properties of Metal–Organic Frameworks and the Breathing Phenomenon

Ionic Transport in Doped Solid Electrolytes by Means of DFT Modeling and ML Approaches: A Case Study of Ti-Doped KFeO2

New Quasicrystal Approximant in the Sc–Pd System: From Topological Data Mining to the Bench

From Simple to Complex: Design of Inorganic Crystal Structures with a Topologically Extended Zintl–Klemm Concept

Effect of the solute-solvent interface on small-angle neutron scattering from organic solutions of short alkyl chain molecules as revealed by molecular dynamics simulation

Li(Ni,Co,Al)O 2 Cathode Delithiation: A Combination of Topological Analysis, Density Functional Theory, Neutron Diffraction, and Machine Learning Techniques

Graph neural networks for predicting structural stability of Cd- and Zn-doped γ -CsPbI3

Hybrid DFT/Data-Driven Approach for Searching for New Quasicrystal Approximants in Sc‑X (X = Rh, Pd, Ir, Pt) Systems

Ionic Transport in Doped Solid Electrolytes by Means of DFT Modeling and ML Approaches: A Case Study of Ti-Doped KFeO 2

Topological analysis of procrystal electron densities as a tool for computational modeling of solid electrolytes: A case study of known and promising potassium conductors

The and knowledge databases: from answers to questions

On the microstructure of organic solutions of mono-carboxylic acids: Combined study by infrared spectroscopy, small-angle neutron scattering and molecular dynamics simulations

Geology and Genesis of the Natalka Gold Deposit, Northeast Russia

Pd and Pt Catalyst Poisoning in the Study of Reaction Mechanisms: What Does the Mercury Test Mean for Catalysis?

The phenomenon of "dead" metal in heterogeneous catalysis: opportunities for increasing the efficiency of carbon-supported metal catalysts

Bioceramics Composed of Octacalcium Phosphate Demonstrate Enhanced Biological Behavior

Common-Mode Clutter Filtering for the Problem of Sounding Multilayer Media Using Ground-Penetrating Radar

The CD44high Subpopulation of Multifraction Irradiation-Surviving NSCLC Cells Exhibits Partial EMT-Program Activation and DNA Damage Response Depending on Their p53 Status

Nonreciprocity of Optical Absorption in the Magnetoelectric Antiferromagnet CuB2O4

Comparative analysis of DFT-vdW vs. Coulomb energies for configurational space of layered cathode material at different delithiation levels

Topology-based description of the NCA cathode configurational space and an approach of its effective reduction

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