Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications
Gahrouei, Masoumeh Mahmoudi, Vlastos, Nikiphoros, D’Souza, Ransell, Odogwu, Emmanuel C., de Sousa Oliveira, Laura
Published in Journal of chemical theory and computation (06.05.2024)
Published in Journal of chemical theory and computation (06.05.2024)
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Journal Article
Benchmark Investigation of SCC-DFTB against Standard and Hybrid DFT to Model Electronic Properties in Two-Dimensional MOFs for Thermoelectric Applications
Mahmoudi Gahrouei, Masoumeh, Vlastos, Nikiphoros, D’Souza, Ransell, Odogwu, Emmanuel C., de Sousa Oliveira, Laura
Published in Journal of chemical theory and computation (14.05.2024)
Published in Journal of chemical theory and computation (14.05.2024)
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High-Yield WS2 Synthesis through Sulfurization in Custom-Modified Atmospheric Pressure Chemical Vapor Deposition Reactor, Paving the Way for Selective NH3 Vapor Detection
Malik, Shuja Bashir, Annanouch, Fatima Ezahra, D′Souza, Ransell, Bittencourt, Carla, Todorović, Milica, Llobet, Eduard
Published in ACS applied materials & interfaces (11.09.2024)
Published in ACS applied materials & interfaces (11.09.2024)
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Journal Article
High-Yield WS 2 Synthesis through Sulfurization in Custom-Modified Atmospheric Pressure Chemical Vapor Deposition Reactor, Paving the Way for Selective NH 3 Vapor Detection
Malik, Shuja Bashir, Annanouch, Fatima Ezahra, D Souza, Ransell, Bittencourt, Carla, Todorović, Milica, Llobet, Eduard
Published in ACS applied materials & interfaces (11.09.2024)
Published in ACS applied materials & interfaces (11.09.2024)
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Journal Article
Influence of interface geometry on phase stability and bandgap engineering in boron nitride substituted graphene: A combined first-principles and Monte Carlo study
D'Souza, Ransell, Mukherjee, Sugata, Saha-Dasgupta, Tanusri
Published in Journal of alloys and compounds (25.06.2017)
Published in Journal of alloys and compounds (25.06.2017)
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Band gap modulation of ZrX2 (X = S, Se, Te) mono-layers under biaxial strain and transverse electric field and its lattice dynamic properties: a first principles study
Ahmad, Sohail, D'Souza, Ransell, Mukherjee, Sugata
Published in Materials research express (01.03.2019)
Published in Materials research express (01.03.2019)
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Temperature induced band convergence, intervalley scattering and thermoelectric transport in p-type PbTe
D'Souza, Ransell, Querales-Flores, José D, Cao, Jiang, Fahy, Stephen, Savić, Ivana
Published in arXiv.org (27.05.2022)
Published in arXiv.org (27.05.2022)
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Journal Article
Band gap modulation of ZrX 2 (X = S, Se, Te) mono-layers under biaxial strain and transverse electric field and its lattice dynamic properties: a first principles study
Ahmad, Sohail, D’Souza, Ransell, Mukherjee, Sugata
Published in Materials research express (19.12.2018)
Published in Materials research express (19.12.2018)
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Journal Article