Title	Publication Date	Language	Citations
Interplay of Thermochemistry and Structural Chemistry, the Journal (Volume 14, 2003) and the Discipline	2005/12/01	English	31
Structure and spectroscopy of NaNd(SP)4 chelate: a new type of lanthanide luminophore	2009/12/17	English	31
A look at bonds and bonding	2019/06/21	English	30
Half-sandwich ruthenium(II) complexes with N- and N,(N,O)-donor ligands: molecular, electronic structures, and computational study	2011/10/12	English	30
The index of ideality of correlation: A statistical yardstick for better QSAR modeling of glucokinase activators	2019/12/11	English	30
Three new coordination complexes of cobalt(III), manganese(II), and copper(II) with N,N,O-donor hydrazone ligands: syntheses and structural characterizations	2009/04/18	English	30
Quantum investigation of non-bonded interaction between the B15N15 ring and BH2NBH2 (radical, cation, anion) systems: a nano molecularmotor	2011/11/01	English	30
Interplay of thermochemistry and Structural Chemistry, the journal (volume 18, 2007) and the discipline	2008/11/04	English	30
New columnar liquid crystal materials based on luminescent 2-methoxy-3-cyanopyridines	2014/01/23	English	29
Square planar complexes of Cu(II) and Ni(II) with N2O donor set of two Schiff base ligands: synthesis and structural aspects	2007/10/26	English	29
One Novel Cu(II)–Amino Acid Schiff Base Complex Derived from Salicylaldehyde and L-Serine: Identification of Unusual Monodentate 4,4′-Bipyridine	2005/11/15	English	29
Electronic structure and stability of anionic AuGen (n = 1–20) clusters and assemblies: a density functional modeling	2018/12/10	English	29
A DFT study of H2CO and HCN adsorptions on 3d, 4d, and 5d transition metal-doped graphene nanosheets	2017/07/26	English	29
The adsorption of bromochlorodifluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study	2020/09/22	English	29
Theoretical and experimental analysis of the antioxidant features of substituted phenol and aniline model compounds	2018/09/18	English	29
Green polymer chemistry: new methods of polymer synthesis using renewable starting materials	2016/11/12	English	29
Synthesis, IR spectrum, thermal property and crystal structure of cyano-bridged heteronuclear polymeric complex, [Cd(teta)Ni(μ-CN)2(CN)2] · 2H2O	2008/03/27	English	29
Density functional study of super cell N-doped (10,0) zigzag single-walled carbon nanotubes as CO sensor	2011/06/05	English	29
The cooperativity between the σ-hole and π-hole interactions in the ClO···XONO2/XONO···NH3 (X = Cl, Br, I) complexes	2014/08/13	English	29
Theoretical studies of furoxan-based energetic nitrogen-rich compounds	2010/12/09	English	29
Two new lead(II) coordination polymer and discrete complex containing bipyridine ligands with different positioned methyl substituents: synthesis, characterization, crystal structure determination, and luminescent properties	2011/06/01	English	29
Adsorption of dimethyl methylphosphonate and trimethyl phosphate on calcium oxide: an ab initio study	2008/02/28	English	29
Hydrogen bonds and ionic interactions in Guanidine/Guanidinium complexes: a computational case study	2008/09/09	English	29
Investigation of antioxidant activity of epigallocatechin gallate and epicatechin as compared to resveratrol and ascorbic acid: experimental and theoretical insights	2021/03/31	English	29
C≡H ⋅s O Hydrogen Bonds in Small Ring Carbonyl Compounds: Vibrational Spectroscopy and Ab initio Calculations	2005/06/01	English	28
Avoiding pitfalls of a theoretical approach: the harmonic oscillator measure of aromaticity index from quantum chemistry calculations	2012/10/14	English	28
Enthalpy of solvation correlations for organic solutes and gases dissolved in dichloromethane and 1,4-dioxane	2013/03/15	English	28
Investigation of topology of intermolecular interactions in the benzene–acetylene co-crystal by different theoretical methods	2014/05/01	English	28
Destabilizing the structural integrity of COVID-19 by caulerpin and its derivatives along with some antiviral drugs: An in silico approaches for a combination therapy	2020/07/23	English	28
Natural bond orbital analysis of some para-substituted N-nitrosoacetanilide biological molecules	2009/09/02	English	28