Title	Publication Date	Language	Citations
Simplify to understand: how to elucidate crystal structures?	2021/01/05	English	41
Density functional theory for investigation of optical and spectroscopic properties of zinc-quinonoid complexes as semiconductor materials	2019/02/07	English	41
A DFT study on carbon-doping at different sites of (8, 0) boron nitride nanotube	2012/08/18	English	41
Substituent effects of nitro group in cyclic compounds	2020/09/04	English	41
EL: the new aromaticity measure based on one-electron density function	2012/01/18	English	40
Two Zn(II) and one Mn(II) complexes using two different hydrazone ligands: spectroscopic studies and structural aspects	2007/12/06	English	40
Electronic structures, intramolecular interactions, and aromaticity of substituted 1-(2-iminoethylidene) silan amine: a density functional study	2012/05/19	English	39
A computational study on the nature of the halogen bond between sulfides and dihalogen molecules	2011/01/23	English	39
Geometries and stabilities of various configurations of benzene dimer: details of novel V-shaped structure revealed	2009/01/23	English	39
Complex hydrogen bonding patterns in bis(2-aminopyrimidinium) selenate monohydrate. Interrelation among graph-set descriptors	2011/09/07	English	39
A method for topological analysis of rod packings	2016/06/01	English	38
Two New Octahedral Cd(II) Complexes [Cd(L)2] and {[Cd(LH)2(SCN)2]H2O} [L = C6H5C(OH)NN = C(CH3)C5H4N]: Synthesis and Structural Studies	2005/12/01	English	38
Theoretical study of electron-attracting ability of the nitro group: classical and reverse substituent effects	2015/06/17	English	38
Theoretical and crystallographic data investigations of noncovalent S···O interactions	2011/02/13	English	38
Forty years of progress in the study of the hydrogen bond	2019/06/03	English	37
From clusters to crystals: scale chemistry of intermetallics	2019/10/17	English	37
In situ formation of silver nanoparticles in PMMA via reduction of silver ions by butylated hydroxytoluene	2010/11/17	English	36
Analyzing the efficiency of M n –(C2H4) (M = Sc, Ti, Fe, Ni; n = 1, 2) complexes as effective hydrogen storage materials	2011/03/01	English	36
Role of sodium decoration on the methane storage properties of BC3 nanosheet	2013/12/19	English	36
The analysis of electronic structures, adsorption properties, NBO, QTAIM and NMR parameters of the adsorbed hydrogen sulfide on various sites of the outer surface of aluminum phosphide nanotube: a DFT study	2015/02/06	English	36
Syntheses, spectral and thermal analyses of heteronuclear aqua(2-methylpyrazine)metal(II) complexes with tetracyanonickelate ion and crystal structure of supramolecular [Cd(H2O)(2mpz)Ni(μ-CN)4] n complex	2008/10/29	English	36
QSAR study of 2,4-dihydro-3H-1,2,4-triazol-3-ones derivatives as angiotensin II AT1 receptor antagonists based on the Monte Carlo method	2017/10/09	English	35
Ab Initio Calculations on some Antiepileptic Drugs such as Phenytoin, Phenbarbital, Ethosuximide and Carbamazepine	2016/12/15	English	35
Novel α-spirocyclic (alkyl)(amino)carbenes at the theoretical crossroad of flexibility and rigidity	2010/02/06	English	35
DFT, AIM, and NBO study of the interaction of simple and sulfur-doped graphenes with molecular halogens, CH3OH, CH3SH, H2O, and H2S	2014/05/23	English	35
In silico fight against novel coronavirus by finding chromone derivatives as inhibitor of coronavirus main proteases enzyme	2020/05/13	English	35
Structural diversity of metallacycle intermediates for ethylene dimerization on heterogeneous NiMCM-41 catalyst: a quantum chemical perspective	2018/09/12	English	35
Stacking Interactions in Benzene and Cytosine Dimers: From Molecular Electron Density Perspective	2005/06/01	English	35
Atom-based 3D-QSAR, molecular docking, DFT, and simulation studies of acylhydrazone, hydrazine, and diazene derivatives as IN-LEDGF/p75 inhibitors	2020/09/04	English	35
Density functional theory study on the –SO3H functionalized acidic ionic liquids	2009/03/17	English	34