Structural Chemistry

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Top Articles

#	Title	Journal	Year	Citations
1	Pectin, a versatile polysaccharide present in plant cell walls	Structural Chemistry	2009	860
2	Nanocluster analysis of intermetallic structures with the program package TOPOS	Structural Chemistry	2012	488
3	Heat capacity corrections to a standard state: a comparison of new and some literature methods for organic liquids and solids	Structural Chemistry	1993	377
4	Wavefunction and reactivity study of benzo[a]pyrene diol epoxide and its enantiomeric forms	Structural Chemistry	2014	370
5	The geometry of intermolecular interactions in some crystalline fluorine-containing organic compounds	Structural Chemistry	1994	212
6	Definition of a multicenter bond index	Structural Chemistry	1990	208
7	A group additivity approach for the estimation of heat capacities of organic liquids and solids at 298 K	Structural Chemistry	1993	207
8	Borazine: to be or not to be aromatic	Structural Chemistry	2007	167
9	First-principles band gap criterion for impact sensitivity of energetic crystals: a review	Structural Chemistry	2010	165
10	Bond Length–Electron Density Relationships: From Covalent Bonds to Hydrogen Bond Interactions	Structural Chemistry	1998	143
11	Linear and non-linear optical properties of some donor–acceptor oxadiazoles by ab initio Hartree-Fock calculations	Structural Chemistry	2008	143
12	Remarkable diversity of carbon–carbon bonds: structures and properties of fullerenes, carbon nanotubes, and graphene	Structural Chemistry	2010	136
13	Hydrogen–hydrogen bonding in biphenyl revisited	Structural Chemistry	2007	135
14	Molecular structure of nitrobenzene in the planar and orthogonal conformations	Structural Chemistry	1990	133
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	130
17	Aromaticity in heterocycles: new HOMA index parametrization	Structural Chemistry	2012	123
18	Contribution to the systematics of r0-derived molecular structure determinations from rotational parameters	Structural Chemistry	1991	108
19	Cell wall polysaccharides in cereals: chemical structures and functional properties	Structural Chemistry	2009	105
20	Fluorine–Fluorine Interactions: NMR and AIM Analysis	Structural Chemistry	2004	103
21	Interaction of small molecules (NO, H2, N2, and CH4) with BN nanocluster surface	Structural Chemistry	2012	103
22	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
23	What Can Tell the Topological Analysis of ELF on Hydrogen Bonding?	Structural Chemistry	2005	101
24	The gas-phase molecular structure of 1-fluorosilatrane from electron diffraction	Structural Chemistry	1990	93
25	Investigating the influence of data splitting on the predictive ability of QSAR/QSPR models	Structural Chemistry	2011	91
26	(null)	Structural Chemistry	1998	89
27	Molecular structure of hyaluronan: an introduction	Structural Chemistry	2008	89
28	Chemisorption of NH3 at the open ends of boron nitride nanotubes: a DFT study	Structural Chemistry	2011	88
29	(null)	Structural Chemistry	2001	86
30	Functionalization of BN nanosheet with N2H4 may be feasible in the presence of Stone–Wales defect	Structural Chemistry	2013	86
31	Structure of red and orange fluorescein	Structural Chemistry	1995	85
32	A first principle study of pristine and BN-doped graphyne family	Structural Chemistry	2014	84
33	Quantum Chemical Calculation Studies on 4-Phenyl-1-(Propan-2-Ylidene)Thiosemicarbazide	Structural Chemistry	2005	81
34	The use of scaled moments of inertia in experimental structure determinations of polyatomic molecules	Structural Chemistry	1990	80
35	The equilibrium C-H bond length	Structural Chemistry	1994	80
36	A DFT-Based Study of the Low-Energy Electronic Structures and Properties of Small Gold Clusters	Structural Chemistry	2005	80
37	Ab initio study of NH3 and H2O adsorption on pristine and Na-doped MgO nanotubes	Structural Chemistry	2013	80
38	Density-functional calculations of HCN adsorption on the pristine and Si-doped graphynes	Structural Chemistry	2014	79
39	Molecular structure and reactivity of antituberculosis drug molecules isoniazid, pyrazinamide, and 2-methylheptylisonicotinate: a density functional approach	Structural Chemistry	2009	78
40	Ab initio HF and DFT calculations on an organic non-linear optical material	Structural Chemistry	2010	78
41	A computational study of some nitrofluoromethanes	Structural Chemistry	1990	77
42	A theoretical study of CO adsorption on aluminum nitride nanotubes	Structural Chemistry	2012	77
43	Low temperature crystal and molecular structure of nitrobenzene	Structural Chemistry	1992	74
44	GIAO Calculations of Chemical Shifts in Heterocyclic Compounds	Structural Chemistry	2003	74
45	New Cu(II) complexes with polydentate chelating Schiff base ligands: Synthesis, structures, characterisations and biochemical activity studies	Structural Chemistry	2007	74
46	Cyclodextrin-Lipid Complexes: Cavity Size Matters	Structural Chemistry	2017	74
47	Molecular structure of aniline in the gaseous phase: A concerted study by electron diffraction and ab initio molecular orbital calculations	Structural Chemistry	1996	73
48	Mackay, Anti-Mackay, Double-Mackay, Pseudo-Mackay, and Related Icosahedral Shell Clusters	Structural Chemistry	2002	73
49	The effect of surface curvature of aluminum nitride nanotubes on the adsorption of NH3	Structural Chemistry	2011	72
50	Carbon nanocone as an ammonia sensor: DFT studies	Structural Chemistry	2013	71

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