Journal Of Molecular Graphics & Modelling SCIE

文章名称引用次数

• Nitrogen mustard gas molecules and alpha-arsenene nanosheet interaction studies - A DFT insight18
• Exploring adsorption mechanism of hydrogen cyanide and cyanogen chloride molecules on arsenene nanoribbon from first-principles17
• Hexagonal boron nitride nanosheet as novel drug delivery system for anticancer drugs: Insights from DFT calculations and molecular dynamics simulations15
• The selective adsorption of formaldehyde and methanol over Al- or Si-decorated graphene oxide: A DFT study15
• Metal chelating ability and antioxidant properties of Curcumin-metal complexes - A DFT approach14
• Visualizing convolutional neural network protein-ligand scoring12
• Perceptions on the adsorption of COPD biomarker vapors on violet phosphorene nanosheet - A first-principles study12
• Detection of trace level of hazardous phosgene gas on antimonene nanotube based on first-principles method12
• The electronic, half-metallic, and magnetic properties of Ca1-xCrxS ternary alloys: Insights from the first-principle calculations12
• Targeting the NF-kappa B/I kappa B alpha complex via fragment-based E-Pharmacophore virtual screening and binary QSAR models11