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  1. 41
    Molecular Orbital Calculations of Hemicyanines on TiO2 Surface
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  2. 42
    Localized Molecular Orbitals as the Building Blocks in the Construction of Large Molecules
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  3. 43
    Computation of molecular wave functions in terms of localised molecular orbitals
    by Matthews, Colin John
    Published 1982
    “...A preliminary investigation of a new Localised Molecular Orbital (LMO) method is presented...”
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  4. 44
    The application of molecular orbital theory to substituent effects in aromatic systems
    by Duerden, M. F.
    Published 1973
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  5. 45
    Studies on the self-consistent-field molecular orbital theories and their applications
    by Hirao, Kimihiko
    Published 2017
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  6. 46
    Development and application of methods based on extremely localized molecular orbitals
    by Meyer, Benjamin
    Published 2016
    Subjects: “...Extremely localized Molecular Orbitals...”
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  7. 47
    A molecular orbital correlation of reactivities of substituted 9-phenylfluorenyl systems /
    by Stout, Charles Allison
    Published 1962
    Subjects: “...Molecular orbitals...”
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  8. 48
    A New theory of molecular orbitals and correlation energy of molecular hydrogen
    by Peek, James Mack
    Published 1962
    Subjects: “...Molecular orbitals...”
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  9. 49
    Direct Observation of Molecular Orbitals Using Synchrotron X-Ray Diffraction
    Subjects: “...molecular orbital...”
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  10. 50
    The effective fragment molecular orbital method for fragments connected by covalent bonds.
    by Casper Steinmann, Dmitri G Fedorov, Jan H Jensen
    Published 2012-01-01
    “...We extend the effective fragment molecular orbital method (EFMO) into treating fragments connected...”
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  11. 51
    An improved two-parameter omega technique (ITPOT) for molecular orbital calculatlons
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  12. 52
    The extension of the fragment molecular orbital method with the many-particle Green's function
    by Yasuda, Koji, Yamaki, Daisuke
    Published 2006
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  13. 53
    An ab initio molecular orbital study of some binary complexes of water.
    by Tshehla, Tankiso Michael.
    Published 2012
    Subjects: “...Molecular orbitals....”
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  14. 54
    Non-empirical molecular orbital calculations related to aromatic and heteroaromatic systems
    by Nisbet, John Donald
    Published 1978
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  15. 55
    Deformation electron density study by Ab Initio molecular orbital calculation
    by LIN,KUAN-YU, 林寬鋸
    Published 1990
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  16. 56
    Some semi-empirical molecular orbital calculations of NMR chemical shifts
    by Heravi, Mehdi Jallali
    Published 1978
    “... presents a general survey of various semi-empirical molecular orbital methods of magnetic shielding...”
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  17. 57
    Some molecular orbital calculations of the potential energy surfaces of organic molecules
    by Clyne, L.
    Published 1975
    “...In this thesis, molecular orbital calculations are used to study a variety of organic reactions...”
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  18. 58
    The Importance of having a Self-Consistent geometry in Molecular Orbital Calculations
    by Benson, H. G.
    Published 1971
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  19. 59
    Well-Defined Semiconducting Materials with Stabilized Molecular Orbitals: Thiaphospholes to Polythiophenes
    by Worch, Joshua Charles
    Published 2016
    “... from the stabilization of the lowest unoccupied molecular orbital (LUMO). Thus, current research...”
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  20. 60
    Purely ionic and molecular orbital modelings of the bonding in mineral crystal structures
    by Lindsay, Curtis George
    Published 2015
    Subjects: “...Molecular orbitals...”
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