| On bond-critical points in QTAIM and weak interactions |
20 |
| Electrostatics and polarization determine the strength of the halogen bond: a red card for charge transfer |
15 |
| Bound state solutions of Schrodinger equation with modified Mobius square potential (MMSP) and its thermodynamic properties |
15 |
| Study on the Mechanical Properties of Rubber Asphalt by Molecular Dynamics Simulation |
11 |
| A computational investigation on the antioxidant potential of myricetin 4 '-di-O-alpha-L-rhamnopyranoside |
10 |
| Close contacts involving germanium and tin in crystal structures: experimental evidence of tetrel bonds |
10 |
| Electronic structure, mechanical and thermodynamic properties of BaPaO3 under pressure |
10 |
| A computational study on the reaction between fisetin and 2-diphenyl-1-picrylhydrazyl (DPPH) |
9 |
| Influence of polyethylene cross-linked functionalization on the interfacial properties of carbon nanotube-reinforced polymer nanocomposites: a molecular dynamics study |
9 |
| Probing the antioxidant potential of phloretin and phlorizin through a computational investigation |
9 |
| On the ability of pnicogen atoms to engage in both sigma and -hole complexes. Heterodimers of ZF(2)C(6)H(5) (Z=P, As, Sb, Bi) and NH3 |
9 |
| Theoretical calculations about nitro-substituted pyridine as high-energy-density compounds (HEDCs) |
9 |
| Using molecular dynamics simulation to explore the binding of the three potent anticancer drugs sorafenib, streptozotocin, and sunitinib to functionalized carbon nanotubes |
9 |
| Computational studies on [4+2] / [3+2] tandem sequential cycloaddition reactions of functionalized acetylenes with cyclopentadiene and diazoalkane for the formation of norbornene pyrazolines |
9 |
| Examining the reaction between antioxidant compounds and 2-diphenyl-1-picrylhydrazyl (DPPH) through a computational investigation |
9 |
| COBRAMM 2.0 A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations |
8 |
| Thermal stability and detonation character of nitro-substituted derivatives of imidazole |
8 |
| Application of a computational model of natural deep eutectic solvents utilizing the COSMO-RS approach for screening of solvents with high solubility of rutin |
8 |
| Designing dithienothiophene (DTT)-based donor materials with efficient photovoltaic parameters for organic solar cells |
8 |
| An improved stochastic fractal search algorithm for 3D protein structure prediction |
7 |
| Benchmark study of benzamide derivatives and four novel theoretically designed (L L L and L4) ligands and evaluation of their biological properties by DFT approaches |
7 |
| Evaluation of the antioxidant potential of myricetin 3-O--L-rhamnopyranoside and myricetin 4-O--L-rhamnopyranoside through a computational study |
7 |
| Investigating the effects of vacancies on self-diffusion in silicon clusters using classical molecular dynamics |
7 |
| sigma-Holes and Si center dot center dot center dot N intramolecular interactions |
7 |
| MP2-IQA: upscaling the analysis of topologically partitioned electron correlation |
7 |
| Reactivity of lignin subunits: the influence of dehydrogenation and formation of dimeric structures |
6 |
| Density functional theory study of pi-aromatic interaction of benzene, phenol, catechol, dopamine isolated dimers and adsorbed on graphene surface |
6 |
| Improved GAFF2 parameters for fluorinated alkanes and mixed hydro- and fluorocarbons |
6 |
| Molecular modeling and computational study of the chiral-dependent structures and properties of self-assembling diphenylalanine peptide nanotubes |
6 |
| Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness |
6 |
| DFT studies on nitrogen-rich pyrazino [ 3-e] [4] tetrazine-based high-energy density compounds |
6 |
| AFD: an application for bi-molecular interaction using axial frequency distribution |
6 |
| Effect of aluminum content on detonation velocity and density of emulsion explosives |
6 |
| Adsorption behavior of mercuric oxide clusters on activated carbon and the effect of SO2 on this adsorption: a theoretical investigation |
6 |
| Catalysis of the acetylene hydrochlorination reaction by Si-doped Au clusters: a DFT study |
6 |
| Similarity search combined with docking and molecular dynamics for novel hAChE inhibitor scaffolds |
6 |
| Theoretical investigations on structures, stability, energetic performance, sensitivity, and mechanical properties of CL-20/TNT/HMX cocrystal explosives by molecular dynamics simulation |
6 |
| Theoretical study of the effects of modifying the structures of organic dyes based on N,N-alkylamine on their efficiencies as DSSC sensitizers |
6 |
| Computational design of new protein kinase 2 inhibitors for the treatment of inflammatory diseases using QSAR, pharmacophore-structure-based virtual screening, and molecular dynamics |
6 |
| Regioselectivity, stereoselectivity, and molecular mechanism of [3+2] cycloaddition reactions between 2-methyl-1-nitroprop-1-ene and (Z)-C-aryl-N-phenylnitrones: a DFT computational study |
6 |
| Structure-based identification of potent VEGFR-2 inhibitors from in vivo metabolites of a herbal ingredient |
6 |
| Molecular dynamics of fentanyl bound to -opioid receptor |
6 |
| Physical properties of model biological lipid bilayers: insights from all-atom molecular dynamics simulations |
6 |
| Rotation-vibrational energies for some diatomic molecules with improved Rosen-Morse potential in D-dimensions |
6 |
| Sensor applications of polypyrrole for oxynitrogen analytes: a DFT study |
6 |
| Influence of dislocations, twins, and stacking faults on the fracture behavior of nanocrystalline Ni nanowire under constant bending load: a molecular dynamics study |
5 |
| Computational study on acetamiprid-molecular imprinted polymer |
5 |
| Potential antidiabetic activity and molecular docking studies of novel synthesized 3.6-dimethyl-5-oxo-pyrido[4-f][4]triazepino[3-a]benzimidazole and 10-amino-2-methyl-4-oxo pyrimido[2-a]benzimidazole derivatives |
5 |
| Designing indaceno thiophene-based three new molecules containing non-fullerene acceptors as strong electron withdrawing groups with DFT approaches |
5 |
| The Hellmann-Feynman theorem: a perspective |
5 |
