Study of solvent effect on the stability of water bridge-linked carboxyl groups in humic acid models

Molecular dynamics simulations at constant pressure and/or temperature

Hans Christian Andersen · The Journal of Chemical Physics · 1980 · 5.7K citations

Natural Sciences, Physics, Fluid Dynamics +7

Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

Marcus Elstner, D. Porezag, G. Jungnickel et al. · Physical review. B, Condensed matter · 1998 · 4.1K citations

Natural Sciences, Materials Science, Physics +17

Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon

D. Porezag, Thomas Frauenheim, Th. Köhler et al. · Physical review. B, Condensed matter · 1995 · 2.2K citations

Natural Sciences, Chemistry, Physics +17

THE SUPRAMOLECULAR STRUCTURE OF HUMIC SUBSTANCES

Alessandro Piccolo · Soil Science · 2001 · 971 citations

Agriculture, Chemistry, Soil Sciences +17

Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme

Gotthard Seifert, D. Porezag, Thomas Frauenheim · International Journal of Quantum Chemistry · 1996 · 752 citations

Natural Sciences, Chemistry, Physics +17