메뉴 건너뛰기




Volumn 113, Issue 2, 2009, Pages 524-530

On the strong ring currents in B20 and neighboring boron toroids

Author keywords

[No Author keywords available]

Indexed keywords

AROMATICITY; BORON CLUSTERS; DIAMAGNETIC CURRENTS; DOUBLE RINGS; MAGNETIC CRITERIONS; QUANTUM CHEMICAL METHODOLOGIES; RING CURRENTS;

EID: 65249114153     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp8087918     Document Type: Article
Times cited : (51)

References (75)
  • 2
    • 34547926476 scopus 로고    scopus 로고
    • -. J. Chem. Phys. 2006, 124, 154310.
    • -. J. Chem. Phys. 2006, 124, 154310.
  • 4
    • 0344875968 scopus 로고    scopus 로고
    • Hydrocarbon analogues of boron clusters s planarity, aromaticity and antiaromaticity
    • Zhai, H.-J.; Kiran, B.; Li, J.; Wang, L.-S. Hydrocarbon analogues of boron clusters s planarity, aromaticity and antiaromaticity. Nat. Mater. 2003, 2, 827-833.
    • (2003) Nat. Mater , vol.2 , pp. 827-833
    • Zhai, H.-J.1    Kiran, B.2    Li, J.3    Wang, L.-S.4
  • 6
    • 0035353538 scopus 로고    scopus 로고
    • Gomes, J. A. N. F.; Mallion, R. B. Aromaticity and Ring Currents. Chem. Rev. 2001, 101, 1349-1383.
    • Gomes, J. A. N. F.; Mallion, R. B. Aromaticity and Ring Currents. Chem. Rev. 2001, 101, 1349-1383.
  • 7
    • 27744606394 scopus 로고    scopus 로고
    • The Magnetic Shielding Function of Molecules and π-Electron Delocalization
    • Heine, T.; Corminboeuf, C.; Seifert, G. The Magnetic Shielding Function of Molecules and π-Electron Delocalization. Chem. Rev. 2005, 105, 3889-3910.
    • (2005) Chem. Rev , vol.105 , pp. 3889-3910
    • Heine, T.1    Corminboeuf, C.2    Seifert, G.3
  • 8
    • 65249125983 scopus 로고    scopus 로고
    • 20 and Neighboring Boron Toroids J. Phys. Chem. C, 113, No. 2, 2009 529
    • 20 and Neighboring Boron Toroids J. Phys. Chem. C, Vol. 113, No. 2, 2009 529
  • 9
    • 0042113153 scopus 로고
    • Self-Consistent Equations Including Exchange and Correlation Effects
    • Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects. Phys. Rev. 1965, 140, A1133-A1138.
    • (1965) Phys. Rev , vol.140
    • Kohn, W.1    Sham, L.J.2
  • 10
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. The role of exact exchange
    • Becke, A. D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98, 5648-5652.
    • (1993) J. Chem. Phys , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 11
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
    • Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev.B 1988, 37, 785-789.
    • (1988) Phys. Rev.B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 12
    • 0000216001 scopus 로고
    • Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis
    • Vosko, S. H.; Wilk, L.; Nusair, M. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Can. J. Phys. 1980, 58, 1200-1211.
    • (1980) Can. J. Phys , vol.58 , pp. 1200-1211
    • Vosko, S.H.1    Wilk, L.2    Nusair, M.3
  • 13
    • 0039209924 scopus 로고
    • Fully optimized contracted Gaussian basis sets of triple-ξ valence quality for atoms Li to Kr
    • Schäfer, A.; Huber, C.; Ahlrichs, R. Fully optimized contracted Gaussian basis sets of triple-ξ valence quality for atoms Li to Kr. J. Chem. Phys. 1994, 100, 5829-5835.
    • (1994) J. Chem. Phys , vol.100 , pp. 5829-5835
    • Schäfer, A.1    Huber, C.2    Ahlrichs, R.3
  • 14
    • 4644343957 scopus 로고    scopus 로고
    • Calculation of current densities using gauge-including atomic orbitals
    • Jusélius, J.; Sundholm, D.; Gauss, J. Calculation of current densities using gauge-including atomic orbitals. J. Chem. Phys. 2004, 121, 3952-3963.
    • (2004) J. Chem. Phys , vol.121 , pp. 3952-3963
    • Jusélius, J.1    Sundholm, D.2    Gauss, J.3
  • 15
    • 36449008552 scopus 로고
    • Topological analysis of magnetically induced molecular current distributions
    • Keith, T. A.; Bader, R. F. W. Topological analysis of magnetically induced molecular current distributions. J. Chem. Phys. 1993, 99, 3669-3682.
    • (1993) J. Chem. Phys , vol.99 , pp. 3669-3682
    • Keith, T.A.1    Bader, R.F.W.2
  • 16
    • 0000197433 scopus 로고
    • Calculation of magnetic response properties using a continuous set of gauge transformations
    • Keith, T. A.; Bader, R. F. W. Calculation of magnetic response properties using a continuous set of gauge transformations. Chem. Phys. Lett. 1993, 210, 223-231.
    • (1993) Chem. Phys. Lett , vol.210 , pp. 223-231
    • Keith, T.A.1    Bader, R.F.W.2
  • 17
    • 0001407991 scopus 로고
    • Computational approach to molecular magnetic properties by continuous transformation of the origin of the current density
    • Lazzeretti, P.; Malagoli, M.; Zanasi, R. Computational approach to molecular magnetic properties by continuous transformation of the origin of the current density. Chem. Phys. Lett. 1994, 220, 299-304.
    • (1994) Chem. Phys. Lett , vol.220 , pp. 299-304
    • Lazzeretti, P.1    Malagoli, M.2    Zanasi, R.3
  • 18
    • 0001560524 scopus 로고
    • On CHF calculations of second-order magnetic properties using the method of continuous transformation of origin of the current density
    • Coriani, S.; Lazzeretti, P.; Malagoli, M.; Zanasi, R. On CHF calculations of second-order magnetic properties using the method of continuous transformation of origin of the current density. Theor. Chim. Acta 1994, 89, 181-192.
    • (1994) Theor. Chim. Acta , vol.89 , pp. 181-192
    • Coriani, S.1    Lazzeretti, P.2    Malagoli, M.3    Zanasi, R.4
  • 19
    • 0000043532 scopus 로고    scopus 로고
    • Coupled Hartree - Fock calculations of molecular magnetic properties annihilating the transverse paramagnetic current density
    • Zanasi, R. Coupled Hartree - Fock calculations of molecular magnetic properties annihilating the transverse paramagnetic current density. J. Chem. Phys. 1996, 105, 1460-1469.
    • (1996) J. Chem. Phys , vol.105 , pp. 1460-1469
    • Zanasi, R.1
  • 20
    • 0035909767 scopus 로고    scopus 로고
    • Patterns of Ring Currents in Conjugated Molecules: A Few-Electron Model Based on Orbital Contributions
    • Steiner, E.; Fowler, P. W. Patterns of Ring Currents in Conjugated Molecules: A Few-Electron Model Based on Orbital Contributions. J. Phys. Chem. A 2001, 105, 9553-9562.
    • (2001) J. Phys. Chem. A , vol.105 , pp. 9553-9562
    • Steiner, E.1    Fowler, P.W.2
  • 26
    • 27744530363 scopus 로고    scopus 로고
    • Chen, Z.; Wannere, C. S.; Corminboeuf, C.; Puchta, R.; Schleyer, P. v. R. Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion. Chem. Rev. 2005, 105, 3842-3888.
    • Chen, Z.; Wannere, C. S.; Corminboeuf, C.; Puchta, R.; Schleyer, P. v. R. Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion. Chem. Rev. 2005, 105, 3842-3888.
  • 27
    • 10844225583 scopus 로고
    • The second-order approximate coupled cluster singles and doubles model CC2
    • Christiansen, O.; Koch, H.; Jørgensen, P. The second-order approximate coupled cluster singles and doubles model CC2. Chem. Phys. Lett. 1995, 243, 409-418.
    • (1995) Chem. Phys. Lett , vol.243 , pp. 409-418
    • Christiansen, O.1    Koch, H.2    Jørgensen, P.3
  • 28
    • 4243539377 scopus 로고
    • Electronic structure calculations on workstation computers: The program system Turbomole
    • Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Electronic structure calculations on workstation computers: The program system Turbomole. Chem. Phys. Lett. 1989, 162, 165-169.
    • (1989) Chem. Phys. Lett , vol.162 , pp. 165-169
    • Ahlrichs, R.1    Bär, M.2    Häser, M.3    Horn, H.4    Kölmel, C.5
  • 29
    • 4243402296 scopus 로고
    • Efficient molecular numerical integration schemes
    • Treutler, O.; Ahlrichs, R. Efficient molecular numerical integration schemes. J. Chem. Phys. 1995, 102, 346-354.
    • (1995) J. Chem. Phys , vol.102 , pp. 346-354
    • Treutler, O.1    Ahlrichs, R.2
  • 30
    • 0001122358 scopus 로고    scopus 로고
    • Stability analysis for solutions of the closed shell Kohn - Sham equation
    • Bauernschmitt, R.; Ahlrichs, R. Stability analysis for solutions of the closed shell Kohn - Sham equation. J. Chem. Phys. 1996, 104, 9047-9052.
    • (1996) J. Chem. Phys , vol.104 , pp. 9047-9052
    • Bauernschmitt, R.1    Ahlrichs, R.2
  • 31
    • 0001571001 scopus 로고    scopus 로고
    • Geometry optimization in generalized natural internal coordinates
    • von Arnim, M.; Ahlrichs, R. Geometry optimization in generalized natural internal coordinates. J. Chem. Phys. 1999, 111, 9183-9190.
    • (1999) J. Chem. Phys , vol.111 , pp. 9183-9190
    • von Arnim, M.1    Ahlrichs, R.2
  • 32
    • 0034301458 scopus 로고    scopus 로고
    • CC2 excitation energy calculations on large molecules using the resolution of the identity approximation
    • Hättig, C.; Weigend, F. CC2 excitation energy calculations on large molecules using the resolution of the identity approximation. J. Chem. Phys. 2000, 113, 5154-5161.
    • (2000) J. Chem. Phys , vol.113 , pp. 5154-5161
    • Hättig, C.1    Weigend, F.2
  • 33
    • 0000770899 scopus 로고
    • Direct computation of second-order SCF properties of large molecules on workstation computers with an application to large carbon clusters
    • Häser, M.; Ahlrichs, R.; Baron, H. P.; Weis, P.; Horn, H. Direct computation of second-order SCF properties of large molecules on workstation computers with an application to large carbon clusters. Theor. Chim. Acta 1992, 83, 455-470.
    • (1992) Theor. Chim. Acta , vol.83 , pp. 455-470
    • Häser, M.1    Ahlrichs, R.2    Baron, H.P.3    Weis, P.4    Horn, H.5
  • 34
    • 0037179458 scopus 로고    scopus 로고
    • An efficient implementation of second analytical derivatives for density functional methods
    • Deglmann, P.; Furche, F.; Ahlrichs, R. An efficient implementation of second analytical derivatives for density functional methods. Chem. Phys. Lett. 2002, 362, 511-518.
    • (2002) Chem. Phys. Lett , vol.362 , pp. 511-518
    • Deglmann, P.1    Furche, F.2    Ahlrichs, R.3
  • 35
    • 0031285825 scopus 로고    scopus 로고
    • Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials
    • Eichkorn, K.; Weigend, F.; Treutler, O.; Ahlrichs, R. Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials. Theor. Chem. Acc. 1997, 97, 119-124.
    • (1997) Theor. Chem. Acc , vol.97 , pp. 119-124
    • Eichkorn, K.1    Weigend, F.2    Treutler, O.3    Ahlrichs, R.4
  • 36
    • 0026590397 scopus 로고
    • A graphics program for the analysis and display of molecular dynamics trajectories
    • Laaksonen, L. A graphics program for the analysis and display of molecular dynamics trajectories. J. Mol. Graphics 1992, 10, 33-34.
    • (1992) J. Mol. Graphics , vol.10 , pp. 33-34
    • Laaksonen, L.1
  • 38
    • 65249109978 scopus 로고    scopus 로고
    • See
    • See http://www.csc.fi/gopenmol/.
  • 39
    • 0041919232 scopus 로고
    • The principle of maximum hardness
    • Pearson, R. G. The principle of maximum hardness. Acc. Chem. Res. 1993, 26, 250-255.
    • (1993) Acc. Chem. Res , vol.26 , pp. 250-255
    • Pearson, R.G.1
  • 40
    • 0001005689 scopus 로고
    • Absolute hardness: Unifying concept for identifying shells and subshells in nuclei, atoms, molecules, and metallic clusters
    • Parr, R. G.; Zhou, Z. Absolute hardness: unifying concept for identifying shells and subshells in nuclei, atoms, molecules, and metallic clusters. Acc. Chem. Res. 1993, 26, 256-258.
    • (1993) Acc. Chem. Res , vol.26 , pp. 256-258
    • Parr, R.G.1    Zhou, Z.2
  • 41
    • 0037154717 scopus 로고    scopus 로고
    • Cryański, M. K.; Krygowski, T. M.; Katritzky, A. R.; Schleyer, P. v. R. To What Extent Can Aromaticity Be Defined Uniquely. J. Org. Chem. 2002, 67, 1333-1338.
    • Cryański, M. K.; Krygowski, T. M.; Katritzky, A. R.; Schleyer, P. v. R. To What Extent Can Aromaticity Be Defined Uniquely. J. Org. Chem. 2002, 67, 1333-1338.
  • 43
    • 33846574247 scopus 로고    scopus 로고
    • Comprehensive Analysis of Chemical Bonding in Boron Clusters
    • Zubarev, D. Y.; Boldyrev, A. I. Comprehensive Analysis of Chemical Bonding in Boron Clusters. J. Comput. Chem. 2007, 28, 251-268.
    • (2007) J. Comput. Chem , vol.28 , pp. 251-268
    • Zubarev, D.Y.1    Boldyrev, A.I.2
  • 44
    • 0942268769 scopus 로고    scopus 로고
    • Assessment of aromaticity Via molecular response properties
    • Lazzeretti, P. Assessment of aromaticity Via molecular response properties. Phys. Chem. Chem. Phys. 2004, 6, 217-223.
    • (2004) Phys. Chem. Chem. Phys , vol.6 , pp. 217-223
    • Lazzeretti, P.1
  • 45
    • 0033174939 scopus 로고    scopus 로고
    • Ab initio determination of the induced ring current in aromatic molecules
    • Jusélius, J.; Sundholm, D. Ab initio determination of the induced ring current in aromatic molecules. Phys. Chem. Chem. Phys. 1999, 1, 3429-3435.
    • (1999) Phys. Chem. Chem. Phys , vol.1 , pp. 3429-3435
    • Jusélius, J.1    Sundholm, D.2
  • 46
    • 0942268771 scopus 로고    scopus 로고
    • On the orbital analysis of magnetic properties
    • Steiner, E.; Fowler, P. W. On the orbital analysis of magnetic properties. Phys. Chem. Chem. Phys. 2004, 6, 261-272.
    • (2004) Phys. Chem. Chem. Phys , vol.6 , pp. 261-272
    • Steiner, E.1    Fowler, P.W.2
  • 47
    • 36348984520 scopus 로고    scopus 로고
    • Ipsocentric ring currents in density functional theory
    • Havenith, R. W. A.; Fowler, P. W. Ipsocentric ring currents in density functional theory. Chem. Phys. Lett. 2007, 449, 347-353.
    • (2007) Chem. Phys. Lett , vol.449 , pp. 347-353
    • Havenith, R.W.A.1    Fowler, P.W.2
  • 49
    • 0346458673 scopus 로고    scopus 로고
    • From Rare Gas Atoms to Fullerenes: Spherical Aromaticity Studied From the Point of View of Atomic Structure Theory
    • Reiher, M.; Hirsch, A. From Rare Gas Atoms to Fullerenes: Spherical Aromaticity Studied From the Point of View of Atomic Structure Theory. Chem. Eur. J. 2003, 9, 5442-5452.
    • (2003) Chem. Eur. J , vol.9 , pp. 5442-5452
    • Reiher, M.1    Hirsch, A.2
  • 50
    • 27744578997 scopus 로고    scopus 로고
    • Spherical Aromaticity: Recent Work on Fullerenes, Polyhedral Boranes, and Related Structures
    • Chen, Z.; King, R. B. Spherical Aromaticity: Recent Work on Fullerenes, Polyhedral Boranes, and Related Structures. Chem. Rev. 2005, 105, 3613-3642.
    • (2005) Chem. Rev , vol.105 , pp. 3613-3642
    • Chen, Z.1    King, R.B.2
  • 51
    • 0001262264 scopus 로고
    • Double aromaticity: Aromaticity in orthogonal planes. The 3,5-dehydrophenyl cation
    • Chandrasekhar, J.; Jemmis, E. D.; Schleyer, P. v. R. Double aromaticity: aromaticity in orthogonal planes. The 3,5-dehydrophenyl cation. Tetrahedron Lett. 1979, 20, 3707-3710.
    • (1979) Tetrahedron Lett , vol.20 , pp. 3707-3710
    • Chandrasekhar, J.1    Jemmis, E.D.2    Schleyer, P.V.R.3
  • 52
    • 34250379451 scopus 로고    scopus 로고
    • Double Aromaticity in Monocyclic Carbon, Boron, and Borocarbon Rings Based on Magnetic Criteria
    • Wodrich, M. D.; Corminboeuf, C.; Park, S. S.; Schleyer, P. v. R. Double Aromaticity in Monocyclic Carbon, Boron, and Borocarbon Rings Based on Magnetic Criteria. Chem. Eur. J. 2007, 13, 4582-4593.
    • (2007) Chem. Eur. J , vol.13 , pp. 4582-4593
    • Wodrich, M.D.1    Corminboeuf, C.2    Park, S.S.3    Schleyer, P.V.R.4
  • 53
    • 33747761588 scopus 로고    scopus 로고
    • All-boron aromatic clusters as potential new inorganic ligands and building blocks in chemistry
    • Alexandrova, A. N.; Boldyrev, A. I.; Zhai, H.-J.; Wang, L.-S. All-boron aromatic clusters as potential new inorganic ligands and building blocks in chemistry. Coord. Chem. Rev. 2006, 250, 2811-2866.
    • (2006) Coord. Chem. Rev , vol.250 , pp. 2811-2866
    • Alexandrova, A.N.1    Boldyrev, A.I.2    Zhai, H.-J.3    Wang, L.-S.4
  • 55
    • 12844278451 scopus 로고    scopus 로고
    • 24clusters: Rings, tubes, planes, and cages. Phys. Rev.B 2003, 68, 035414.
    • 24clusters: Rings, tubes, planes, and cages. Phys. Rev.B 2003, 68, 035414.
  • 57
    • 26344435738 scopus 로고
    • Fully optimized contracted Gaussian basis sets for atoms Li to Kr
    • Schäfer, A.; Horn, H.; Ahlrichs, R. Fully optimized contracted Gaussian basis sets for atoms Li to Kr. J. Chem. Phys. 1992, 97, 2571-2577.
    • (1992) J. Chem. Phys , vol.97 , pp. 2571-2577
    • Schäfer, A.1    Horn, H.2    Ahlrichs, R.3
  • 60
    • 64349095769 scopus 로고    scopus 로고
    • Exploring the Stability of Golden Fullerenes
    • Johansson, M. P.; Vaara, J.; Sundholm, D. Exploring the Stability of Golden Fullerenes. J. Phys. Chem. C 2008, 112, 19311-19315.
    • (2008) J. Phys. Chem. C , vol.112 , pp. 19311-19315
    • Johansson, M.P.1    Vaara, J.2    Sundholm, D.3
  • 61
    • 22844441135 scopus 로고    scopus 로고
    • The planar-to-tubular structural transition in boron clusters from optical absorption
    • Marques, M. A. L.; Botti, S. The planar-to-tubular structural transition in boron clusters from optical absorption. J. Chem. Phys. 2005, 123, 014310.
    • (2005) J. Chem. Phys , vol.123 , pp. 014310
    • Marques, M.A.L.1    Botti, S.2
  • 62
    • 0037109547 scopus 로고    scopus 로고
    • The structures of small gold cluster anions as determined by a combination of ion mobility measurements and density functional calculations
    • Furche, F.; Ahlrichs, R.; Weis, P.; Jacob, C.; Gilb, S.; Bierweiler, T.; Kappes, M. M. The structures of small gold cluster anions as determined by a combination of ion mobility measurements and density functional calculations. J. Chem. Phys. 2002, 117, 6982-6990.
    • (2002) J. Chem. Phys , vol.117 , pp. 6982-6990
    • Furche, F.1    Ahlrichs, R.2    Weis, P.3    Jacob, C.4    Gilb, S.5    Bierweiler, T.6    Kappes, M.M.7
  • 65
    • 36649026136 scopus 로고    scopus 로고
    • Charge and Spin Currents in Open-Shell Molecules: A Unified Description of NMR and EPR Observables
    • Soncini, A. Charge and Spin Currents in Open-Shell Molecules: A Unified Description of NMR and EPR Observables. J. Chem. Theory Comput. 2007, 3, 2243-2257.
    • (2007) J. Chem. Theory Comput , vol.3 , pp. 2243-2257
    • Soncini, A.1
  • 66
    • 37449010765 scopus 로고    scopus 로고
    • Ring-current aromaticity in open-shell systems
    • Soncini, A.; Fowler, P. W. Ring-current aromaticity in open-shell systems. Chem. Phys. Lett. 2008, 450, 431-436.
    • (2008) Chem. Phys. Lett , vol.450 , pp. 431-436
    • Soncini, A.1    Fowler, P.W.2
  • 68
    • 84956767824 scopus 로고
    • The wave mechanics of an atom with a non-coulomb central field I. Theory and methods
    • Hartree, D. R. The wave mechanics of an atom with a non-coulomb central field I. Theory and methods. Proc. Cambridge Philos. Soc. 1928, 25, 89-110.
    • (1928) Proc. Cambridge Philos. Soc , vol.25 , pp. 89-110
    • Hartree, D.R.1
  • 69
    • 34250926854 scopus 로고
    • Nherungsmethode zur Lsung des quantenmechanischen Mehrkrperproblems.
    • Fock, V. Nherungsmethode zur Lsung des quantenmechanischen Mehrkrperproblems. Z. Phys. 1930, 61, 126-148.
    • (1930) Z. Phys , vol.61 , pp. 126-148
    • Fock, V.1
  • 70
    • 0000728449 scopus 로고    scopus 로고
    • A natural orbital diagnostic for multiconfigu-rational character in correlated wave functions
    • Gordon, M. S.; Schmidt, M. W.; Chaban, G. M.; Glaesemann, K. R.; Stevens, W. J.; Gonzalez, C. A natural orbital diagnostic for multiconfigu-rational character in correlated wave functions. J. Chem. Phys. 1999, 110, 4199-4207.
    • (1999) J. Chem. Phys , vol.110 , pp. 4199-4207
    • Gordon, M.S.1    Schmidt, M.W.2    Chaban, G.M.3    Glaesemann, K.R.4    Stevens, W.J.5    Gonzalez, C.6
  • 71
    • 0035836323 scopus 로고    scopus 로고
    • Left-right correlation energy
    • Handy, N. C.; Cohen, A. J. Left-right correlation energy. Mol. Phys. 2001, 99, 403-412.
    • (2001) Mol. Phys , vol.99 , pp. 403-412
    • Handy, N.C.1    Cohen, A.J.2
  • 72
    • 0037054670 scopus 로고    scopus 로고
    • Electron correlation and the self-interaction error of density functional theory
    • Polo, V.; Kraka, E.; Cremer, D. Electron correlation and the self-interaction error of density functional theory. Mol. Phys. 2002, 100, 1771-1790.
    • (2002) Mol. Phys , vol.100 , pp. 1771-1790
    • Polo, V.1    Kraka, E.2    Cremer, D.3
  • 73
    • 3142689346 scopus 로고    scopus 로고
    • Some thoughts about the stability and reliability of commonly used exchange s correlation functionals s coverage of dynamic and nondynamic correlation effects
    • Polo, V.; Kraka, E.; Cremer, D. Some thoughts about the stability and reliability of commonly used exchange s correlation functionals s coverage of dynamic and nondynamic correlation effects. Theor. Chem. Acc. 2002, 107, 291-303.
    • (2002) Theor. Chem. Acc , vol.107 , pp. 291-303
    • Polo, V.1    Kraka, E.2    Cremer, D.3
  • 74
    • 0000203986 scopus 로고    scopus 로고
    • Implicit and Explicit Coverage of Multi-reference Effects by Density Functional Theory
    • Cremer, D.; Filatov, M.; Polo, V.; Kraka, E.; Shaik, S. Implicit and Explicit Coverage of Multi-reference Effects by Density Functional Theory. Int. J. Mol. Sci. 2002, 3, 604-638.
    • (2002) Int. J. Mol. Sci , vol.3 , pp. 604-638
    • Cremer, D.1    Filatov, M.2    Polo, V.3    Kraka, E.4    Shaik, S.5
  • 75
    • 1642372319 scopus 로고    scopus 로고
    • Spin and charge distribution in iron porphyrin models: A coupled cluster and density-functional study
    • Johansson, M. P.; Sundholm, D. Spin and charge distribution in iron porphyrin models: A coupled cluster and density-functional study. J. Chem. Phys. 2004, 120, 3229-3236.
    • (2004) J. Chem. Phys , vol.120 , pp. 3229-3236
    • Johansson, M.P.1    Sundholm, D.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.