1. Barcelona Supercomputing Center

Browsing by Subject Photocatalysis

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Showing results 1 to 20 of 1007  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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.jpeg28-Nov-2024back_to_9_optSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XD6-31+G(D,P)-1479.23673268; Eh
thumbnail.jpeg28-Nov-2024back_to_Re-SP_optSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XD6-31+G(D,P)-1479.23268790; Eh
thumbnail.jpeg28-Nov-2024back_to_Si-4_T1_optSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XD6-31+G(D,P)-1479.14261910; Eh
thumbnail.jpeg28-Nov-2024back_to_Si-9_optSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XD6-31+G(D,P)-1479.23673320; Eh
thumbnail.jpeg28-Nov-2024back_to_Si-IntA_optSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XD6-31+G(D,P)-1479.17930216; Eh
thumbnail.jpeg28-Nov-2024back_to_Si-IntB_optSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XD6-31+G(D,P)-1479.18026879; Eh
thumbnail.jpeg28-Nov-2024back_to_Si-SP_optSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XD6-31+G(D,P)-1479.23627009; Eh
thumbnail.jpeg28-Nov-2024back_to_unobserved-enantiomer-of-9_optSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XD6-31+G(D,P)-1479.23523495; Eh
thumbnail.jpeg28-Nov-2024back_to_unobserved-enantiomer-of-9_optSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XD6-31+G(D,P)-1479.23477492; Eh
thumbnail.jpeg28-Nov-2024CIS_+103_4_-53_3_optSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XD6-31+G(D,P)-1479.22356712; Eh
thumbnail.jpeg28-Nov-2024CIS_+121_4_-37_6_optSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XD6-31+G(D,P)-1479.22128803; Eh
thumbnail.jpeg28-Nov-2024CIS_+145_5_+168_6_optSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XD6-31+G(D,P)-1479.22117399; Eh
thumbnail.jpeg28-Nov-2024CIS_+150_2_+146_0_optSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XD6-31+G(D,P)-1479.22213419; Eh
thumbnail.jpeg28-Nov-2024CIS_+153_1_+145_7_optSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XD6-31+G(D,P)-1479.22206166; Eh
thumbnail.jpeg28-Nov-2024CIS_+90_3_+72_6_optSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XD6-31+G(D,P)-1479.22975810; Eh
thumbnail.jpeg28-Nov-2024CIS_-147_7_-29_6_optSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XD6-31+G(D,P)-1479.21174761; Eh
thumbnail.jpeg28-Nov-2024CIS_-87_4_-36_8_optSerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Geometry optimization MinimumUwB97XD6-31+G(D,P)-1479.22105033; Eh
thumbnail.jpeg28-Nov-2024freq100_ASerapian, Stefano A.Gaussian; 16; ES64L-G16RevC.02Single point StructureUwB97XD; TD-FC6-31+G(D,P)-1479.20768693; Eh
Showing results 1 to 20 of 1007  next >