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

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

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

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

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

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

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

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

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

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