Browsing byAuthorGoerigk, L
Showing results 1 to 6 of 6
Issue Date | Title | Author(s) |
2013-07-09 | Efficient methods for the quantum chemical treatment of protein structures: The effects of London-dispersion and basis-set incompleteness on peptide and water-cluster geometries | Goerigk, L; Reimers, JR |
2012-01-01 | First steps towards quantum refinement of protein X-ray structures | Goerigk, L; Falklöf, O; Collyer, CA; Reimers, JR |
2016-01-28 | From chaos to order: Chain-length dependence of the free energy of formation of meso-tetraalkylporphyrin self-assembled monolayer polymorphs | Reimers, JR; Panduwinata, D; Visser, J; Chin, Y; Tang, C; Goerigk, L; Ford, MJ; Baker, M; Sum, TJ; Coenen, MJJ; Hendriksen, BLM; Elemans, JAAW; Hush, NS; Crossley, MJ |
2015-11-10 | A priori calculations of the free energy of formation from solution of polymorphic self-Assembled monolayers | Reimers, JR; Panduwinata, D; Visser, J; Chin, Y; Tang, C; Goerigk, L; Ford, MJ; Sintic, M; Sum, TJ; Coenen, MJJ; Hendriksen, BLM; Elemans, JAAW; Hush, NS; Crossley, MJ |
2016-05-02 | Problems, successes and challenges for the application of dispersion-corrected density-functional theory combined with dispersion-based implicit solvent models to large-scale hydrophobic self-assembly and polymorphism | Reimers, JR; Ford, MJ; Goerigk, L |
2014-12-18 | Recommending Hartree-Fock theory with London-dispersion and basis-set-superposition corrections for the optimization or quantum refinement of protein structures | Goerigk, L; Collyer, CA; Reimers, JR |