| Adsorption of toxic mercury, lead, cadmium, and arsenic ions on black phosphorous nanosheet: first-principles calculations |
17 |
| Structural diversity of metallacycle intermediates for ethylene dimerization on heterogeneous NiMCM-41 catalyst: a quantum chemical perspective |
17 |
| QSAR study of 4-dihydro-3H-4-triazol-3-ones derivatives as angiotensin II AT(1) receptor antagonists based on the Monte Carlo method |
13 |
| A look at bonds and bonding |
13 |
| Index of Ideality of Correlation: new possibilities to validate QSAR: a case study |
11 |
| QSAR as a random event: criteria of predictive potential for a chance model |
11 |
| Pnicogen and tetrel bonds-tetrahedral Lewis acid centres |
10 |
| A DFT study of H2CO and HCN adsorptions on 3d, 4d, and 5d transition metal-doped graphene nanosheets |
9 |
| QSAR modeling of dihydrofolate reductase inhibitors as a therapeutic target for multiresistant bacteria |
9 |
| Forty years of progress in the study of the hydrogen bond |
9 |
| Density functional theory for investigation of optical and spectroscopic properties of zinc-quinonoid complexes as semiconductor materials |
8 |
| Molecular dynamics assessment of doxorubicin-carbon nanotubes molecular interactions for the design of drug delivery systems |
8 |
| Insights into the key structural features of N-1-ary-benzimidazols as HIV-1 NNRTIs using molecular docking, molecular dynamics, 3D-QSAR, and pharmacophore modeling |
7 |
| Growth of iron clusters on octahedral B12N12 cage: a time-dependent-DFT analysis |
7 |
| Structure and bonding of new boron and carbon superpolyhedra |
7 |
| Computational studies on the doped graphene quantum dots as potential carriers in drug delivery systems for isoniazid drug |
7 |
| A theoretical study on the antioxidant activity of Uralenol and Neouralenol scavenging two radicals |
6 |
| Investigation on probing explosive nitroaromatic compound vapors using graphyne nanosheet: a first-principle study |
6 |
| Unraveling the concerted catalytic mechanism of the human immunodeficiency virus type 1 (HIV-1) protease: a hybrid QM/MM study |
6 |
| Electronic and transport properties of silicene-based ammonia nanosensors: an ab initio study |
6 |
| Furanone derivatives as new inhibitors of CDC7 kinase: development of structure activity relationship model using 3D QSAR, molecular docking, and in silico ADMET |
5 |
| Molecular docking, ADME/Tox prediction, and in vitro study of the cell growth inhibitory activity of five beta-carboline alkaloids |
5 |
| Adamantyl-substituted ligands of colchicine binding site in tubulin: different effects on microtubule network in cancer cells |
5 |
| Theoretical and experimental analysis of the antioxidant features of substituted phenol and aniline model compounds |
5 |
| DFT study of arsine (AsH3) gas adsorption on pristine, Stone-Wales-defected, and Fe-doped single-walled carbon nanotubes |
5 |
| Mapping out reaction paths for conformational changes in (M g O) (n) clusters: a study based on a stochastic procedure |
5 |
| Prediction of density of energetic cocrystals based on QSPR modeling using artificial neural network |
5 |
| Electronic structure and stability of anionic AuGen (n=1-20) clusters and assemblies: a density functional modeling |
5 |
| Interactions and physical properties of energetic poly-(phthalazinone ether sulfone ketones) (PPESKs) and epsilon-hexanitrohexaazaisowurtzitane (epsilon-CL-20) based polymer bonded explosives: a molecular dynamics simulations |
5 |
| Fluorine-functionalized nanoporous graphene as an effective membrane for water desalination |
5 |
| Polycaprolactone nanocomposite systems used to deliver ifosfamide anticancer drug: molecular dynamics simulations |
5 |
| Vacuum ultraviolet absorbance of alkanes: an experimental and theoretical investigation |
4 |
| Reactivity indexes of antioxidant molecules from Rosmarinus officinalis |
4 |
| Searching for a new family of modified CL-20 cage derivatives with high energy and low sensitivity |
4 |
| The linkage between reversible Friedel-Crafts acyl rearrangements and the Scholl reaction |
4 |
| How far the substituent effects in disubstituted cyclohexa-3-diene derivatives differ from those in bicyclo[2.2.2]octane and benzene? |
4 |
| Geometrical structures of trimetallic Ag-Pd-Pt and Au-Pd-Pt clusters up to 147 atoms |
4 |
| Water-gas-shift reaction over nickel catalysts: DFT studies and kinetic modeling |
4 |
| DFT study of SiO2 nanoparticles as a drug delivery system: structural and mechanistic aspects |
4 |
| Comprehensive DFT calculations on organic sulfuric acid derivatives to design of powerful neutral organic superacids |
4 |
| Combined pharmacophore-guided 3D-QSAR, molecular docking, and virtual screening on bis-benzimidazoles and ter-benzimidazoles as DNA-topoisomerase I poisons |
4 |
| Combined computational and experimental study on the inclusion complexes of beta-cyclodextrin with selected food phenolic compounds |
4 |
| Reactivity of the anti-Criegee intermediate of beta-pinene with prevalent atmospheric species |
4 |
| A DFT study of both the hydrolytic degradation and protonation of semustine in variation conditions of pH and interaction of drug with DNA nucleobases |
4 |
| Adsorption of molecular hydrogen on inorganometallic complexes B2H4M (M=Li, Be, Sc, Ti, V) |
4 |
| Molecular structure study of 3-trimethyldiaziridine by means of gas electron diffraction method |
4 |
| CHF3 center dot center dot center dot H2O complex revisited: a matrix isolation and ab initio study |
4 |
| How difficult are anion-molecule SNAr reactions of unactivated arenes in the gas phase, dimethyl sulfoxide, and methanol solvents? |
4 |
| Density functional theory study of the oxidation reaction in the gas and aqueous phase of allyl methyl disulfide with hydroxyl radical |
4 |
| Stacking of nucleic acid bases: optimization of the computational approachthe case of adenine dimers |
4 |
