1. Barcelona Supercomputing Center

Browsing by Author Serapian, Stefano A.

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required16-Feb-2026/24-38H+_complex/optimisation-frequencies diP-wat-prod_wB97XD_def2svp_SMD-DCM_ener_opt_freqDell'Amico, Luca; Krishnan, Chandu; Serapian, Stefano A.; Cormier, Gabriel; Bortolus, MarcoGaussian; 16; ES64L-G16RevC.02Single point Structure-DEF2SVP-1834.65058666; Eh
Login required16-Feb-2026/24-38H+_complex/optimisation-frequencies diP-wat-prod_wB97XD_def2svp_SMD-DCM_ener_opt_freq2Dell'Amico, Luca; Krishnan, Chandu; Serapian, Stefano A.; Cormier, Gabriel; Bortolus, MarcoGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XDDEF2SVP-1834.67337637; Eh
Login required16-Feb-2026/29•+-38_complex/optimisation-frequencies 1a+dotsalt_wB97XD_def2svp_SMD-DCM_ener_opt_freqDell'Amico, Luca; Krishnan, Chandu; Serapian, Stefano A.; Cormier, Gabriel; Bortolus, MarcoGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XDDEF2SVP-2314.51170695; Eh
Login required16-Feb-2026/29•+/conformational_exploration 1a_radical_cation_conformation_scan_3Dell'Amico, Luca; Krishnan, Chandu; Serapian, Stefano A.; Cormier, Gabriel; Bortolus, MarcoGaussian; 16; EM64L-G16RevB.01Single point Structure-6-31G-1359.44845664; Eh
Login required16-Feb-2026/29•+/optimisation-frequencies 1a_radical_cation_optimization_1Dell'Amico, Luca; Krishnan, Chandu; Serapian, Stefano A.; Cormier, Gabriel; Bortolus, MarcoGaussian; 16; EM64L-G16RevB.01Geometry optimization MinimumUwB97XDDEF2SVP-1359.46597265; Eh
Login required16-Feb-2026/32/conformational_exploration 2a_wB97XD_def2svp_SMD-DCM_scanDell'Amico, Luca; Krishnan, Chandu; Serapian, Stefano A.; Cormier, Gabriel; Bortolus, MarcoGaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XDDEF2SVP-515.843693129; Eh
thumbnail.jpeg28-Nov-20244_S0_optSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XD6-31+G(D,P)-1479.22989869; Eh
thumbnail.jpeg28-Nov-20249_optSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XD6-31+G(D,P)-1479.23675153; Eh
thumbnail.jpeg21-Feb-2023/B3LYP_6-31+Gd_NMR/encapsulated_chloroform Ax-i-M-trs-M-trs-CHCl3t_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Single point StructureRB3LYP6-31+G(D)-4415.8381524; Eh
thumbnail.jpeg21-Feb-2023/B3LYP_6-31+Gd_NMR/encapsulated_chloroform Ax-i-M-trs-P-trs-CHCl3t-to-M-trs_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Single point StructureRB3LYP6-31+G(D)-4415.8349252; Eh
thumbnail.jpeg21-Feb-2023/B3LYP_6-31+Gd_NMR/encapsulated_chloroform Ax-i-M-trs-P-trs-CHCl3t-to-P-trs_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Single point StructureRB3LYP6-31+G(D)-4415.8327295; Eh
thumbnail.jpeg21-Feb-2023/B3LYP_6-31+Gd_NMR/encapsulated_chloroform Ax-i-P-trs-P-trs-CHCl3t_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Single point StructureRB3LYP6-31+G(D)-4415.828423; Eh
thumbnail.jpeg21-Feb-2023/B3LYP_6-31+Gd_NMR/no_guest Amorphous-example_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Single point StructureRB3LYP6-31+G(D)-2996.5321212; Eh
thumbnail.jpeg21-Feb-2023/B3LYP_6-31+Gd_NMR/no_guest Ax-i-M-cis-M-cis_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Single point StructureRB3LYP6-31+G(D)-2996.5097339; Eh
thumbnail.jpeg21-Feb-2023/B3LYP_6-31+Gd_NMR/no_guest Ax-i-M-cis-P-cis_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Single point StructureRB3LYP6-31+G(D)-2996.5142396; Eh
thumbnail.jpeg21-Feb-2023/B3LYP_6-31+Gd_NMR/no_guest Ax-i-M-trs-M-trs_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Single point StructureRB3LYP6-31+G(D)-2996.5479582; Eh
thumbnail.jpeg21-Feb-2023/B3LYP_6-31+Gd_NMR/no_guest Ax-i-M-trs-P-cis_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Single point StructureRB3LYP6-31+G(D)-2996.5405943; Eh
thumbnail.jpeg21-Feb-2023/B3LYP_6-31+Gd_NMR/no_guest Ax-i-M-trs-P-trs_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Single point StructureRB3LYP6-31+G(D)-2996.544637; Eh
thumbnail.jpeg21-Feb-2023/B3LYP_6-31+Gd_NMR/no_guest Ax-i-P-cis-P-cis_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Single point StructureRB3LYP6-31+G(D)-2996.5208942; Eh
thumbnail.jpeg21-Feb-2023/B3LYP_6-31+Gd_NMR/no_guest Ax-i-P-trs-M-cis_Serapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Single point StructureRB3LYP6-31+G(D)-2996.5352645; Eh
Showing results 1 to 20 of 1277  next >