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Showing 181 - 200 results of 2,195 for search '"molecular orbital"', query time: 1.71s Refine Results
  1. 181
    Hydrogen Storage in Boron Nitride and Carbon Nanomaterials
    by Takeo Oku
    Published 2014-12-01
    Subjects: “...molecular orbital calculation...”
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    Article
  2. 182
    Symmetry Analysis in Mechanistic Studies of Nucleophilic Substitution and β-Elimination Reactions
    by Xiaoping Sun
    Published 2010-02-01
    Subjects: “...molecular orbital (MO)...”
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    Article
  3. 183
    Synthesis, Photo-sensitive and Electrochemical Properties of Rod-like Aromatic Aldehyde with Azo Bridge
    by Zheng Minyan, Wei Yongsheng, Geng Wei
    Published 2015-08-01
    Subjects: “...frontier molecular orbital...”
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    Article
  4. 184
    Design and Synthesis of Helicene Derivatives with Excellent Chiroptical Properties
    by Kubo, Hiromu
    Published 2021
    Subjects: “...Molecular Orbital...”
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    Doctoral Thesis
  5. 185
    Proposal of Potent Inhibitors for a Bacterial Cell Division Protein FtsZ: Molecular Simulations Based on Molecular Docking and ab Initio Molecular Orbital Calculations
    Subjects: “...fragment molecular orbital...”
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    Article
  6. 186
    Use of the Multilayer Fragment Molecular Orbital Method to Predict the Rank Order of Protein–Ligand Binding Affinities: A Case Study Using Tankyrase 2 Inhibitors
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    Article
  7. 187
    Work Function Engineering of Graphene
    by Rajni Garg, Naba K. Dutta, Namita Roy Choudhury
    Published 2014-04-01
    Subjects: “...high occupied molecular orbital (HOMO)...”
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    Article
  8. 188
    Towards good correlation between fragment molecular orbital interaction energies and experimental IC50 for ligand binding: A case study of p38 MAP kinase
    “...We describe several procedures for the preprocessing of fragment molecular orbital (FMO...”
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    Article
  9. 189
    Molecular Orbital and Density Functional Study of the Formation, Charge Transfer, Bonding and the Conformational Isomerism of the Boron Trifluoride (BF3) and Ammonia (NH3) Donor-Acceptor Complex
    by Dulal C. Ghosh, Soma Bhattacharyya
    Published 2004-09-01
    “... in terms of parameters provided by the molecular orbital and density functional theories. It is found...”
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    Article
  10. 190
    Chalcogen–Nitrogen Bond: Insights into a Key Chemical Motif
    Subjects: “...molecular orbitals...”
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    Article
  11. 191
    Electronic structural properties of amino/hydroxyl functionalized imidazolium-based bromide ionic liquids
    by Hu Xiaoling, Jia Xingang, Su Kehe, Gu Xuefan
    Published 2020-06-01
    Subjects: “...frontier molecular orbitals...”
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    Article
  12. 192
    XMHFL: Software for calculating excited and ionized states of molecules by X-ray
    Subjects: “...Molecular orbital...”
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    Article
  13. 193
    Publisher’s Note: “Spin molecular-orbit coupling and magnetic properties of the decorated honeycomb layers of Mo3S7(dmit)3 crystals” [AIP Advances 8, 101430 (2018)]
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    Article
  14. 194
    A Critical Look at Linus Pauling’s Influence on the Understanding of Chemical Bonding
    by Sudip Pan, Gernot Frenking
    Published 2021-08-01
    Subjects: “...molecular orbital theory...”
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    Article
  15. 195
    Synthesis, Cytotoxic Activity, Crystal Structure, DFT Studies and Molecular Docking of 3-Amino-1-(2,5-dichlorophenyl)-8- methoxy-1<i>H</i>-benzo[<i>f</i>]chromene-2-carbonitrile
    Subjects: “...DFT molecular orbital calculations...”
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    Article
  16. 196
    The Hückel total π-electron energy puzzle
    Subjects: “...hückel molecular orbital theory...”
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    Article
  17. 197
    Topology and stability of conjugated hydrocarbons: The dependence of total π-electron energy on molecular topology
    by Gutman Ivan
    Published 2005-01-01
    Subjects: “...hückel molecular orbital theory...”
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    Article
  18. 198
    Theoretical Study on Electronic Structural Properties of Catalytically Reactive Metalloporphyrin Intermediates
    Subjects: “...frontier molecular orbital (fmo)...”
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    Article
  19. 199
    Design of methyldopa structure and calculation of its properties by quantum mechanics
    Subjects: “...Molecular orbital (MO)...”
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    Article
  20. 200
    The Hückel total p-electron energy puzzle
    by MILJENKO PERIC, IVAN GUTMAN, JELENA RADIC-PERIC
    Published 2006-07-01
    Subjects: “...Hückel molecular orbital theory...”
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    Article
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