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Sagarmoy Mandal
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Professur für Computational Chemistry
Sonderforschungsbereich 953/3 Synthetische Kohlenstoffallotrope
Publications
(2)
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Journal article
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Book chapter / Article in edited volumes
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Speeding-up Hybrid Functional-Based Ab Initio Molecular Dynamics Using Multiple Time-stepping and Resonance-Free Thermostat (2023)
Kar R, Mandal S, Thakkur V, Meyer B, Nair NN
Journal article
Achieving an Order of Magnitude Speedup in Hybrid-Functional- And Plane-Wave-Based Ab Initio Molecular Dynamics: Applications to Proton-Transfer Reactions in Enzymes and in Solution (2021)
Mandal S, Thakkur V, Nair NN
Journal article