Title	Publication Date	Language	Citations
Cyclodextrin-Lipid Complexes: Cavity Size Matters	2016/11/29	English	60
Stability of gamma-valerolactone under neutral, acidic, and basic conditions	2016/12/01	English	56
Towards physical interpretation of Hammett constants: charge transferred between active regions of substituents and a functional group	2010/11/17	English	56
Index of Ideality of Correlation: new possibilities to validate QSAR: a case study	2017/07/13	English	56
Triel bonds-complexes of boron and aluminum trihalides and trihydrides with benzene	2017/02/16	English	55
Computational studies on the doped graphene quantum dots as potential carriers in drug delivery systems for isoniazid drug	2018/05/29	English	54
Intermetallic compounds of the NaCd2 family perceived as assemblies of nanoclusters	2009/09/03	English	54
Paradigms and paradoxes: O- and N-protonated amides, stabilization energy, and resonance energy	2011/08/18	English	53
Direct ab initio dynamics calculations of thermal rate constants for the CH4 + O2 = CH3 + HO2 reaction	2014/04/04	English	53
Molecular associations in acacia gums	2009/02/19	English	51
Paradoxes and paradigms: why is quinoline less basic than pyridine or isoquinoline? A classical organic chemical perspective	2009/05/02	English	49
Do intramolecular halogen bonds exist? Ab initio calculations and crystal structures’ evidences	2007/10/26	English	49
Conformational relaxation of S-(+)-carvone and R-(+)-limonene studied by microwave Fourier transform spectroscopy and quantum chemical calculations	2012/10/11	English	49
Pnicogen and tetrel bonds—tetrahedral Lewis acid centres	2019/05/25	English	48
Repurposing metocurine as main protease inhibitor to develop novel antiviral therapy for COVID-19	2020/08/11	English	47
Carbene tetrel-bonded complexes	2016/12/02	English	47
Synthesis, spectral, thermal and crystallographic investigations on oxovanadium(IV) and manganese(III) complexes derived from heterocyclic β-diketone and 2-amino ethanol	2007/02/07	English	46
First principle study of adsorption of boron-halogenated system on pristine graphyne	2016/03/15	English	46
A theoretical evidence for mutual influence between S···N(C) and hydrogen/lithium/halogen bonds: competition and interplay between π-hole and σ-hole interactions	2014/01/24	English	46
Phenol interaction with different nano-cages with and without an electric field: a DFT study	2014/10/21	English	45
Molecular structure, pKa, lipophilicity, solubility, absorption, polar surface area, and blood brain barrier penetration of some antiangiogenic agents	2011/01/23	English	45
The electronic response of nano-sized tube of BeO to CO molecule: a density functional study	2014/12/21	English	44
The use and misuse of van der Waals radii	2021/01/19	English	44
Structural complexity and crystallization: the Ostwald sequence of phases in the Cu2(OH)3Cl system (botallackite–atacamite–clinoatacamite)	2016/07/02	English	44
Synthesis, molecular conformation, vibrational, electronic transition, and chemical shift assignments of 4-(thiophene-3-ylmethoxy)phthalonitrile: a combined experimental and theoretical analysis	2010/11/24	English	44
Ab initio study of Pd-decorated single-walled carbon nanotube with C-vacancy as CO sensor	2013/02/24	English	44
A combined crystallographic, spectroscopic, antimicrobial, and computational study of novel dipicolinate copper(II) complex with 2-(2-hydroxyethyl)pyridine	2011/11/24	English	44
Detailed spectra, electronic properties, qualitative non-covalent interaction analysis, solvatochromism, docking and molecular dynamics simulations in different solvent atmosphere of cenobamate	2020/08/11	English	44
Natural triterpenoids as renewable nanos	2011/10/01	English	42
Theoretic design of 1,2,3,4-tetrazine-1,3-dioxide-based high-energy density compounds with oxygen balance close to zero	2013/01/10	English	42