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Showing results 197561 to 197580 of 197638 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-Jul-2018/Vacancy_alpha/Vacancy_alpha Vacancy_diffusion_in_alpha-Ni(OH)2Elbaz, Yuvalvasp; 5.3.3; 18Dez12 (build Jan 06 2015 13:04:21) complexGeometry optimizationPBE+U--98.22908164; eV
thumbnail.jpeg2-Jul-2018/Vacancy_NiOH2 Vacancy_diffusion_in_b-NiOH2Elbaz, Yuvalvasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complexGeometry optimizationPBE+U--194.33978439; eV
thumbnail.jpeg2-Jul-2018/Vacancy_NiOOH Vacancy_diffusion_in_NiOOHElbaz, Yuvalvasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complexGeometry optimizationPBE+U--232.27688712; eV
thumbnail.jpeg20-Jan-2021VertineSemenov, ValentinGaussian; 09; IA32W-G09RevA.02Geometry optimization MinimumRM062XCC-PVTZ AUG-CC-PVTZ GEN-1439.04368316; Eh
Login required9-Jan-2021W1Kojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGENECP-
Login required9-Jan-2021W10Kojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGENECP-
Login required9-Jan-2021W11Kojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGENECP-
Login required9-Jan-2021W2Kojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGENECP-
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-0wat W2O8H4-pNPP-productsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-8.83897224; Eh
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-0wat W2O8H4-pNPP-ReactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-8.86358257; Eh
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-0wat W2O8H4-pNPP-TransitionStateSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-8.82222624; Eh
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-1wat 1H20+W2O8H4-pNPP-ReactSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-9.40113746; Eh
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-1wat 1H2O+W2O8H4-pNPP-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-9.37976693; Eh
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-1wat 1H2O+W2O8H4-pNPP-TransitionStateSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-9.36801405; Eh
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-2wat 2H2O+W2O8H4-pNPP-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-9.91864576; Eh
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-2wat 2H2O+W2O8H4-pNPP-ReactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-9.93657870; Eh
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-2wat 2H2O+W2O8H4-pNPP-TransitionStateSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-9.90657071; Eh
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-3wat 3H2O+W2O8H4-pNPP-ProductsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-10.45792585; Eh
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-3wat 3H2O+W2O8H4-pNPP-ReactantsSanchez-Gonzalez, AngelADF; 2019Geometry optimizationBP86TZP-10.47681385; Eh
Login required13-Jan-2021/W2-Substrate-Assisted-Mech/W2-3wat 3H2O+W2O8H4-pNPP-TransitionStateSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-10.44695948; Eh