1. Institute of Chemical Research of Catalonia

Browsing by Author Nicaso, Marco

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Showing results 1 to 20 of 96  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg20-Sep-2024/bulding_blocks/complex complexNicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86--385.529118; eV
thumbnail.jpeg20-Sep-2024/bulding_blocks/graphene/medium__energy_convergence_10e_4 medium__energy_convergence_10e_4Nicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86--5962.014152; eV
thumbnail.jpeg20-Sep-2024/bulding_blocks/graphene/small smallNicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86--440.687762; eV
thumbnail.jpeg20-Sep-2024/bulding_blocks/tpt tptNicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86--250.120199; eV
thumbnail.jpeg6-Nov-2023dropcast_packingNicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86DZP; TZP-1612.300418; eV
thumbnail.jpeg6-Nov-2023FeTbPPNicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86DZP; TZP-2463.770078; eV
thumbnail.jpeg6-Nov-2023FeTPPNicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86DZP; TZP-2190.005173; eV
thumbnail.jpeg7-Nov-2023graphene_gas_phaseNicaso, MarcoAMS; 2021.101; r94406Single pointBP86DZP-1647.307044; eV
thumbnail.jpeg7-Nov-2023graphene_in_methanolNicaso, MarcoAMS; 2021.101; r94406Single pointBP86DZP-1649.672743; eV
thumbnail.jpeg20-Sep-2024/intermolecular_interactions/complex-complex/carboxylates_opposite_side/CH_pi_pi_pi_1lateral_1Hbond CH_pi_pi_pi_1lateral_1HbondNicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86--773.024998; eV
thumbnail.jpeg20-Sep-2024/intermolecular_interactions/complex-complex/carboxylates_opposite_side/CH_pi_pi_pi_1lateral_1Hbond_alternative CH_pi_pi_pi_1lateral_1Hbond_alternativeNicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86--772.922221; eV
thumbnail.jpeg20-Sep-2024/intermolecular_interactions/complex-complex/carboxylates_opposite_side/CH_pi_pi_pi_1lateral_2Hbonds CH_pi_pi_pi_1lateral_2HbondsNicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86--773.228134; eV
thumbnail.jpeg20-Sep-2024/intermolecular_interactions/complex-complex/carboxylates_opposite_side/CH_pi_pi_pi_1lateral_noHbond CH_pi_pi_pi_1lateral_noHbondNicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86--772.676024; eV
thumbnail.jpeg20-Sep-2024/intermolecular_interactions/complex-complex/carboxylates_opposite_side/CH_pi_pi_pi_2rings_1Hbond CH_pi_pi_pi_2rings_1HbondNicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86--772.961168; eV
thumbnail.jpeg20-Sep-2024/intermolecular_interactions/complex-complex/carboxylates_opposite_side/CH_pi_pi_pi_2rings_2Hbonds CH_pi_pi_pi_2rings_2HbondsNicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86--773.095516; eV
thumbnail.jpeg20-Sep-2024/intermolecular_interactions/complex-complex/carboxylates_same_side/CH_pi_pi_pi_1lateral_1Hbond CH_pi_pi_pi_1lateral_1HbondNicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86--772.323170; eV
thumbnail.jpeg20-Sep-2024/intermolecular_interactions/complex-complex/carboxylates_same_side/CH_pi_pi_pi_1lateral_2Hbonds CH_pi_pi_pi_1lateral_2HbondsNicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86--772.299830; eV
thumbnail.jpeg20-Sep-2024/intermolecular_interactions/complex-complex/carboxylates_same_side/CH_pi_pi_pi_1lateral_noHbond CH_pi_pi_pi_1lateral_noHbondNicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86--772.195324; eV
thumbnail.jpeg20-Sep-2024/intermolecular_interactions/complex-complex/carboxylates_same_side/CH_pi_pi_pi_2rings_1Hbond CH_pi_pi_pi_2rings_1HbondNicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86--772.780713; eV
thumbnail.jpeg20-Sep-2024/intermolecular_interactions/complex-complex/carboxylates_same_side/CH_pi_pi_pi_2rings_2Hbonds CH_pi_pi_pi_2rings_2HbondsNicaso, MarcoAMS; 2021.101; r94406Geometry optimizationBP86--772.892379; eV
Showing results 1 to 20 of 96  next >