共 50 条
- [1] Benchmark calculations for lanthanide atoms: Calibration of ab initio and density-functional methodsPHYSICAL REVIEW A, 1998, 57 (03): : 1721 - 1728Liu, WJDolg, M
- [2] Electron affinities of the first- and second-row atoms:: Benchmark ab initio- and density-functional calculationsPHYSICAL REVIEW A, 1999, 60 (02) : 1034 - 1045de Oliveira, GMartin, JMLde Proft, FGeerlings, P
- [3] Calculations of the IR Intensities of Absorption Bands by the Hartree–Fock (ab initio) and Density-Functional MethodsJournal of Applied Spectroscopy, 2003, 70 (3) : 327 - 330L. A. GribovE. V. Alekseev
- [4] AB-INITIO AND DENSITY-FUNCTIONAL CALCULATIONS ON ETHYLENE-GLYCOLJOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (04): : 1121 - 1128OIE, TTOPOL, IABURT, SK
- [5] DENSITY-FUNCTIONAL CALCULATIONS OF LANTHANIDE OXIDESJOURNAL OF CHEMICAL PHYSICS, 1995, 102 (23): : 9296 - 9308WANG, SGPAN, DKSCHWARZ, WHE
- [6] FROZEN DENSITY-FUNCTIONAL APPROACH FOR AB-INITIO CALCULATIONS OF SOLVATED MOLECULESJOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (30): : 8050 - 8053WESOLOWSKI, TAWARSHEL, A
- [7] Optical absorption of diamond nanocrystals from ab initio density-functional calculationsPHYSICAL REVIEW B, 2009, 80 (16):Voeroes, MartonGali, Adam
- [8] Relativistic density-functional all-electron calculations of interconfigurational energies of lanthanide atomsJOURNAL OF CHEMICAL PHYSICS, 2004, 121 (22): : 11073 - 11082Ren, CY
- [9] Practical methods for ab initio calculations on thousands of atomsINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2000, 77 (05) : 831 - 842Bowler, DRBush, IJGillan, MJ
- [10] Ab Initio Benchmark Calculations on Ca(II) Complexes and Assessment of Density Functional Theory MethodologiesJOURNAL OF PHYSICAL CHEMISTRY A, 2011, 115 (41): : 11331 - 11343Suarez, DimasRayon, Victor M.Diaz, NataliaValdes, Haydee
