Title	Publication Date	Language	Citations
Pectin, a versatile polysaccharide present in plant cell walls	2009/03/13	English	707
Nanocluster analysis of intermetallic structures with the program package TOPOS	2012/05/10	English	480
Wavefunction and reactivity study of benzo[a]pyrene diol epoxide and its enantiomeric forms	2014/04/24	English	369
First-principles band gap criterion for impact sensitivity of energetic crystals: a review	2010/02/12	English	159
Borazine: to be or not to be aromatic	2007/08/31	English	148
Linear and non-linear optical properties of some donor–acceptor oxadiazoles by ab initio Hartree-Fock calculations	2008/01/04	English	142
Hydrogen–hydrogen bonding in biphenyl revisited	2007/09/05	English	125
Aromaticity in heterocycles: new HOMA index parametrization	2011/09/29	English	116
Remarkable diversity of carbon–carbon bonds: structures and properties of fullerenes, carbon nanotubes, and graphene	2010/11/09	English	112
Interaction of small molecules (NO, H2, N2, and CH4) with BN nanocluster surface	2012/02/18	English	101
What Can Tell the Topological Analysis of ELF on Hydrogen Bonding?	2005/06/01	English	90
Investigating the influence of data splitting on the predictive ability of QSAR/QSPR models	2011/02/20	English	86
Chemisorption of NH3 at the open ends of boron nitride nanotubes: a DFT study	2010/12/17	English	84
Functionalization of BN nanosheet with N2H4 may be feasible in the presence of Stone–Wales defect	2013/01/08	English	84
Ab initio study of NH3 and H2O adsorption on pristine and Na-doped MgO nanotubes	2012/05/26	English	81
Quantum Chemical Calculation Studies on 4-Phenyl-1-(Propan-2-Ylidene)Thiosemicarbazide	2005/12/01	English	79
A first principle study of pristine and BN-doped graphyne family	2014/05/28	English	78
Ab initio HF and DFT calculations on an organic non-linear optical material	2009/12/06	English	78
A theoretical study of CO adsorption on aluminum nitride nanotubes	2011/11/24	English	77
Density-functional calculations of HCN adsorption on the pristine and Si-doped graphynes	2013/02/23	English	76
A DFT-Based Study of the Low-Energy Electronic Structures and Properties of Small Gold Clusters	2005/08/01	English	74
Molecular structure and reactivity of antituberculosis drug molecules isoniazid, pyrazinamide, and 2-methylheptylisonicotinate: a density functional approach	2009/09/24	English	74
A DFT study on electronic and optical properties of aspirin-functionalized B12N12 fullerene-like nanocluster	2016/10/07	English	72
Molecular structure of hyaluronan: an introduction	2008/09/30	English	71
New Cu(II) complexes with polydentate chelating Schiff base ligands: Synthesis, structures, characterisations and biochemical activity studies	2007/01/13	English	70
The effect of surface curvature of aluminum nitride nanotubes on the adsorption of NH3	2011/06/17	English	69
Carbon nanocone as an ammonia sensor: DFT studies	2012/09/29	English	67
A computational study of the cooperativity in clusters of interhalogen derivatives	2008/12/06	English	66
Cell wall polysaccharides in cereals: chemical structures and functional properties	2009/03/31	English	65
Theoretical Investigation of Normal to Strong Hydrogen Bonds	2005/06/01	English	61