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W. Kaiser, K. Hussain, A. Singh, A. A Alothman, D. Meggiolaro, A. Gagliardi, E. Mosconi, F. De Angelis
Defect formation and healing at grain boundaries in lead-halide perovskites
Journal of Materials Chemistry A
2022

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M. Gößwein
Local Temporal Acceleration in Kinetic Monte Carlo Models
TheoBiophysics Podcast
2022

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M. Gößwein, A. Gagliardi
Kinetic Monte Carlo Simulation of the Organic-Aqueous Electrolyte Interface
ECS Workshop on Advances in the Physics and Chemistry of Energy Conversion and Storage
2022

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L. Katzenmeier, M. Gößwein, A.S. Bandarenka
Charge Distribution in polarized Li-ion Solid Electrolytes: A kinetic Monte Carlo Approach
32nd Topical Meeting of the International Society of Electrochemistry
2022

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M. Gößwein, A. Gagliardi
Origin of Exciton Dissociation in Hybrid Organic-Aqueous Electrolyte Devices
GEP-SLAP2022 Congress
XVI Meeting of the Specialized Group of Polymers – GEP 2022 and XVII Latin American Symposium of Polymers - SLAP 2022
2022

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L. Katzenmeier, M. Gößwein, A. Gagliardi, A.S. Bandarenka
Modeling of Space-Charge Layers in Solid-State Electrolytes: A Kinetic Monte Carlo Approach and Its Validation
J. Phys. Chem. C
2022
126
26
10900-10909

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M. Gößwein, W. Kaiser, A. Gagliardi
Local Temporal Acceleration Scheme to Couple Transport and Reaction Dynamics in Kinetic Monte Carlo Models of Electrochemical Systems
J. Chem. Theory Comput.
2022
18
5
2749-2763

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S. Thaler, F. Mayr, S. Thomas, A. Gagliardi, J. Zavadlav
Partial Charge Assignment to Metal Organic Frameworks through Active Learning
ARTEMIS 1st Plenary meeting
2022

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S. Thaler, F. Mayr, S. Thomas, A. Gagliardi, J. Zavadlav
Partial Charge Assignment to Metal Organic Frameworks through Active Learning
e-conversion conference
2022

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K. Namsheer, S. Thomas, A. Sharma, S.A. Thomas, K.A. Sree Raj, V. Kumar, A. Gagliardi, A. Aravind, C.S. Rout
Rational design of selenium inserted 1T/2H mixed-phase molybdenum disulfide for energy storage and pollutant degradation applications
Nanotechnology
2022
33
44
445703