| # | Title | Journal | Year | Citations |
|---|
|
| 1 | Pectin, a versatile polysaccharide present in plant cell walls | Structural Chemistry | 2009 | 906 |
| 2 | Nanocluster analysis of intermetallic structures with the program package TOPOS | Structural Chemistry | 2012 | 498 |
| 3 | Wavefunction and reactivity study of benzo[a]pyrene diol epoxide and its enantiomeric forms | Structural Chemistry | 2014 | 432 |
| 4 | Heat capacity corrections to a standard state: a comparison of new and some literature methods for organic liquids and solids | Structural Chemistry | 1993 | 387 |
| 5 | Definition of a multicenter bond index | Structural Chemistry | 1990 | 224 |
| 6 | The geometry of intermolecular interactions in some crystalline fluorine-containing organic compounds | Structural Chemistry | 1994 | 212 |
| 7 | A group additivity approach for the estimation of heat capacities of organic liquids and solids at 298 K | Structural Chemistry | 1993 | 210 |
| 8 | First-principles band gap criterion for impact sensitivity of energetic crystals: a review | Structural Chemistry | 2010 | 182 |
| 9 | Borazine: to be or not to be aromatic | Structural Chemistry | 2007 | 170 |
| 10 | Bond Length–Electron Density Relationships: From Covalent Bonds to Hydrogen Bond Interactions | Structural Chemistry | 1998 | 146 |
| 11 | Linear and non-linear optical properties of some donor–acceptor oxadiazoles by ab initio Hartree-Fock calculations | Structural Chemistry | 2008 | 144 |
| 12 | Remarkable diversity of carbon–carbon bonds: structures and properties of fullerenes, carbon nanotubes, and graphene | Structural Chemistry | 2010 | 143 |
| 13 | Hydrogen–hydrogen bonding in biphenyl revisited | Structural Chemistry | 2007 | 137 |
| 14 | Molecular structure of nitrobenzene in the planar and orthogonal conformations | Structural Chemistry | 1990 | 135 |
| 15 | Anharmonic Corrections to Structural Experiment Data | Structural Chemistry | 2000 | 133 |
| 16 | Theoretical Evidence of Aromaticity in X3 − (X = B, Al, Ga) Species | Structural Chemistry | 2002 | 131 |
| 17 | Aromaticity in heterocycles: new HOMA index parametrization | Structural Chemistry | 2012 | 131 |
| 18 | Contribution to the systematics of r0-derived molecular structure determinations from rotational parameters | Structural Chemistry | 1991 | 111 |
| 19 | Cell wall polysaccharides in cereals: chemical structures and functional properties | Structural Chemistry | 2009 | 107 |
| 20 | Fluorine–Fluorine Interactions: NMR and AIM Analysis | Structural Chemistry | 2004 | 106 |
| 21 | Interaction of small molecules (NO, H2, N2, and CH4) with BN nanocluster surface | Structural Chemistry | 2012 | 105 |
| 22 | What Can Tell the Topological Analysis of ELF on Hydrogen Bonding? | Structural Chemistry | 2005 | 103 |
| 23 | Comparison of Ab Initio MP2/6-311+G(d,p) Predicted Carbon–Hydrogen Bond Distances with Experimentally Determined r0(C–H) Distances | Structural Chemistry | 2004 | 101 |
| 24 | The gas-phase molecular structure of 1-fluorosilatrane from electron diffraction | Structural Chemistry | 1990 | 94 |
| 25 | Investigating the influence of data splitting on the predictive ability of QSAR/QSPR models | Structural Chemistry | 2011 | 94 |
| 26 | Molecular structure of hyaluronan: an introduction | Structural Chemistry | 2008 | 92 |
| 27 | (null) | Structural Chemistry | 1998 | 89 |
| 28 | Chemisorption of NH3 at the open ends of boron nitride nanotubes: a DFT study | Structural Chemistry | 2011 | 88 |
| 29 | A first principle study of pristine and BN-doped graphyne family | Structural Chemistry | 2014 | 87 |
| 30 | (null) | Structural Chemistry | 2001 | 86 |
| 31 | Functionalization of BN nanosheet with N2H4 may be feasible in the presence of Stone–Wales defect | Structural Chemistry | 2013 | 86 |
| 32 | Structure of red and orange fluorescein | Structural Chemistry | 1995 | 85 |
| 33 | Ab initio HF and DFT calculations on an organic non-linear optical material | Structural Chemistry | 2010 | 84 |
| 34 | Density-functional calculations of HCN adsorption on the pristine and Si-doped graphynes | Structural Chemistry | 2014 | 84 |
| 35 | Quantum Chemical Calculation Studies on 4-Phenyl-1-(Propan-2-Ylidene)Thiosemicarbazide | Structural Chemistry | 2005 | 83 |
| 36 | Cyclodextrin-Lipid Complexes: Cavity Size Matters | Structural Chemistry | 2017 | 82 |
| 37 | The equilibrium C-H bond length | Structural Chemistry | 1994 | 81 |
| 38 | Molecular structure and reactivity of antituberculosis drug molecules isoniazid, pyrazinamide, and 2-methylheptylisonicotinate: a density functional approach | Structural Chemistry | 2009 | 81 |
| 39 | The use of scaled moments of inertia in experimental structure determinations of polyatomic molecules | Structural Chemistry | 1990 | 80 |
| 40 | A DFT-Based Study of the Low-Energy Electronic Structures and Properties of Small Gold Clusters | Structural Chemistry | 2005 | 80 |
| 41 | Ab initio study of NH3 and H2O adsorption on pristine and Na-doped MgO nanotubes | Structural Chemistry | 2013 | 80 |
| 42 | A computational study of some nitrofluoromethanes | Structural Chemistry | 1990 | 78 |
| 43 | A theoretical study of CO adsorption on aluminum nitride nanotubes | Structural Chemistry | 2012 | 78 |
| 44 | New Cu(II) complexes with polydentate chelating Schiff base ligands: Synthesis, structures, characterisations and biochemical activity studies | Structural Chemistry | 2007 | 76 |
| 45 | The effect of surface curvature of aluminum nitride nanotubes on the adsorption of NH3 | Structural Chemistry | 2011 | 76 |
| 46 | Molecular structure of aniline in the gaseous phase: A concerted study by electron diffraction and ab initio molecular orbital calculations | Structural Chemistry | 1996 | 75 |
| 47 | GIAO Calculations of Chemical Shifts in Heterocyclic Compounds | Structural Chemistry | 2003 | 75 |
| 48 | Carbon nanocone as an ammonia sensor: DFT studies | Structural Chemistry | 2013 | 75 |
| 49 | Low temperature crystal and molecular structure of nitrobenzene | Structural Chemistry | 1992 | 74 |
| 50 | Mackay, Anti-Mackay, Double-Mackay, Pseudo-Mackay, and Related Icosahedral Shell Clusters | Structural Chemistry | 2002 | 74 |
