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Showing results 197617 to 197636 of 197638 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required9-Jan-2021Y1Kojasoy, VolgaGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPGENECP-
Login required9-Jan-2021Y10Kojasoy, VolgaGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPGENECP-
Login required9-Jan-2021Y11Kojasoy, VolgaGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPGENECP-
Login required9-Jan-2021Y2Kojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGENECP-
Login required9-Jan-2021Y7Kojasoy, VolgaGaussian; 16; ES64L-G16RevC.01Single point StructureUB3LYPGENECP-
Login required9-Jan-2021Y9Kojasoy, VolgaGaussian; 16; ES64L-G16RevA.03Single point StructureUB3LYPGENECP-
thumbnail.jpeg7-Oct-2019YAs(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--120.94528569; eV
thumbnail.jpeg7-Oct-2019YAs(110)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexSingle pointDFT--273.28529870; eV
Login required28-Nov-2020ybtrensal_opt_casscfKragskow, JonMolcas; 18.09Single pointCASSCF; RASSIANO-RCC-
Login required28-Nov-2020ybtrensal_opt_xmscaspt2Kragskow, JonMolcas; 19.11Single pointCASSCF; CASPT2; RASSIANO-RCC-
Login required28-Nov-2020ybtrensal_optimisationKragskow, JonGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumUPBE1PBECC-PVDZ CC-PVTZ GEN-2647.80230730; Eh
Login required28-Nov-2020ybtrensal_xrd_xmscaspt2Kragskow, JonMolcas; 18.09Single pointCASSCF; CASPT2; RASSIANO-RCC-
thumbnail.jpeg7-Oct-2019YSe(001)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--117.67338241; eV
thumbnail.jpeg7-Oct-2019YSe(110)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexSingle pointDFT--269.54036273; eV
thumbnail.jpeg7-Oct-2019ZnS(110)_KNbO3(001)Amaya Suárez, Javiervasp; 5.4.1; 24Jun15 (build Dec 04 2017 09:28:37) complexSingle pointDFT--209.63671770; eV
thumbnail.jpeg7-Oct-2019ZnSe(110)_KNbO3(001)Amaya Suárez, Javiervasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complexSingle pointDFT--173.46626492; eV
Login required17-Apr-2020ZnSe_bulkMates Torres, Ericvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complexGeometry optimizationDFT--24.75056211; eV
thumbnail.jpeg16-Feb-2021ZrO2_Ca-doped_Surfacede Souza, EugenioQuantumEspresso; 6.3Geometry optimizationPBEUltrasoft-106754.942626; eV
thumbnail.jpeg16-Feb-2021ZrO2_Ca-ZrO2_double-vac_Surfacede Souza, EugenioQuantumEspresso; 6.3Geometry optimizationPBEUltrasoft-106310.032048; eV
thumbnail.jpeg16-Feb-2021ZrO2_StoichiometricSurf_PBEde Souza, EugenioQuantumEspresso; 6.3Geometry optimizationPBEUltrasoft-107528.860846; eV