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lmp2gro: A Python tool to facilitate GROMACS simulations on periodic systems
-343094 -
Facile modification of multi-resonance acceptors and donors in intramolecular TSCT-TADF emitters for OLEDs: a computational study
-343127 -
IONIC LIQUID INDUCED STRUCTURAL TRANSFORMATION IN A COPPER-BASED MOF SYNTHESIS: EXPERIMENTAL AND DFT STUDY
-343159 -
Role of Functionalized Graphene materials in Adsorption of SO2 and SO3: A Quantum DFT approach
-344021
Publications in other proceedings
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SBQT 2023
Molecular dynamics simulations of organic-aqueous interfaces under influence of organophosphorus extractants
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SBQT 2023
A Theoretical Investigation into the Mechanisms of Electrocatalytic CO2 Reduction Using an Exceptionally Efficient Mn-based Homogeneous System
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SBQT 2023
Molecular Dynamics study of imidazolium based ionic liquids in aqueous system applied to osmosis technologies
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SBQT 2023
Estudo teórico sobre adsorção de fosfato em minerais ricos em alumínio.
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SBQT 2023
Multiscale modelling to address the interaction of liquid acetonitrile with Mo-based bidimensional materials
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