- Grand canonical simulations of electrochemical interfaces in implicit solvation models
2019/01/11 by Nicolas G. Hörmann, Oliviero Andreussi, Nicola Marzari · 30 citations
Chemistry · Energy · Mathematics · Physics and Astronomy · #Charge density #Chemical physics #Chemistry #Computational chemistry #Density functional theory #Electrocatalysts for Energy Conversion #Electrochemical Analysis and Applications #Electrochemical potential #Electrochemistry #Electrode #Grand canonical ensemble #Implicit solvation #Materials science #Mathematics #Molecule #Physical chemistry #Physics #Quantum mechanics #Solvation #Spectroscopy and Quantum Chemical Studies #Thermodynamics
- Calculating Structures and Free Energies of Complex Molecules: Combining Molecular Mechanics and Continuum Models
2000/10/04 by Peter A. Kollman, Irina Massova, Carolina Reyes +14 · 58 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · #Chemical physics #Chemistry #Computational chemistry #DNA and Nucleic Acid Chemistry #Folding (DSP implementation) #Implicit solvation #Macromolecule #Molecular dynamics #Molecular mechanics #Molecule #Nucleic acid #Physics #Protein Structure and Dynamics #Protein folding #Quantum mechanics #RNA and protein synthesis mechanisms #Solvation #Statistical physics