Title	Publication Date	Language	Citations
The unique role of the nitro group in intramolecular interactions: chloronitromethanes	2009/11/27	English	34
Ab initio and DFT studies on 1-(thionitrosomethylene) hydrazine: conformers, energies, and intramolecular hydrogen-bond strength	2012/10/07	English	34
Ab initio calculations of cooperativity effects on chalcogen bonding: linear clusters of (OCS)2–8 and (OCSe)2–8	2014/08/10	English	34
Synthesis, crystal structure of new linear trinuclear isovalence Co(II)([Co3(H–L)2(L)2]), and visualizing intermolecular interactions with Hirshfeld surface method	2008/10/30	English	34
DFT-based investigation on adsorption of methane on pristine and defected graphene	2017/07/17	English	34
The annular tautomerism of imidazoles and pyrazoles: The possible existence of nonaromatic forms	2006/06/21	English	34
Transition metal atom adsorptions on a boron nitride nanocage	2012/09/25	English	33
Density functional theory (DFT) prediction of structural and spectroscopic parameters of cytosine using harmonic and anharmonic approximations	2015/02/11	English	33
Properties, aromaticity, and substituents effects in poly nitro- and amino-substituted benzenes	2012/02/24	English	33
Do intramolecular halogen bonds exist? Ab initio calculations and crystal structures’ evidences	2007/08/22	English	33
Interplay of Thermochemistry and Structural Chemistry, the Journal (Volume 13, 2002) and the Discipline	2005/04/01	English	33
Multiple proton donors on BeH2···2HCl trimolecular dihydrogen-bonded complex: some theoretical insights	2008/07/15	English	33
Size-dependent electronic properties of nanomaterials: How this novel class of nanodescriptors supposed to be calculated?	2016/09/03	English	33
A computational study of water adsorption on boron nitride nanotube	2010/09/03	English	33
Intramolecular S···O chalcogen bond in thioindirubin	2010/06/26	English	33
Calculation of the HOMA model parameters for the carbon–boron bond	2011/11/17	English	33
Diffuse basis functions for small-core relativistic pseudopotential basis sets and static dipole polarizabilities of selected lanthanides La, Sm, Eu, Tm and Yb	2007/10/17	English	32
QSAR as a random event: criteria of predictive potential for a chance model	2019/06/06	English	32
Substituents effect on thermal electrocyclic reaction of dihydroazulene–vinylheptafulvene photoswitch: a DFT study to improve the photoswitch	2013/02/06	English	32
Formaldehyde adsorption on the interior and exterior surfaces of CN nanotubes	2012/11/30	English	32
Theoretical studies on the structures, heats of formation, energetic properties and pyrolysis mechanisms of nitrogen-rich difurazano[3,4-b:3′,4′-e]piperazine derivatives and their analogues	2012/09/29	English	32
DFT study of structural and electronic properties of gallic acid and its anions in gas phase and in aqueous solution	2017/05/11	English	32
Theoretical analysis of frontier orbitals, electronic transitions, and global reactivity descriptors of M(CO)4L2 type metal carbonyl complexes: a DFT/TDDFT study	2018/11/19	English	32
Electronic, optical, and charge transfer properties of donor–bridge–acceptor hydrazone sensitizers	2012/07/28	English	32
Exploring the structural and electronic properties of nitrogen-containing exohydrogenated carbon nanotubes: a quantum chemistry study	2010/01/28	English	32
Effects of different GIAO and CSGT models and basis sets on 2-aryl-1,3,4-oxadiazole derivatives	2009/01/07	English	32
Uncommon hydrogen bonds between a non-classical ethyl cation and π hydrocarbons: a preliminary study	2009/01/07	English	31
An examination of the vaporization enthalpies and vapor pressures of pyrazine, pyrimidine, pyridazine, and 1,3,5-triazine	2008/11/26	English	31
Synthesis, crystal structure, spectroscopic investigations, and computational studies of Ni(II) and Pd(II) complexes with asymmetric tetradentate NOON Schiff base ligand	2019/05/14	English	31
Co(II) and Cu(II) Schiff base complexes of bis(N-(4-diethylamino-2-methylphenyl)-3,5-di-tert-butylsalicylaldimine): Electrochemical and X-ray structural study	2008/08/28	English	31