Browsing by Author Goerigk, Lars

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Issue DateTitleAuthor(s)Citation
2013Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with cautionGoerigk, Lars; Karton, Amir; Radom, Leo; Martin, Jan; Chemistry; Chemistry; ChemistryAccurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution, Physical Chemistry Chemical Physics, vol.15, 19, 2013,pp 7028-7031
2011Benchmarking density functional methods against the S66 and S66x8 datasets for non-covalent interactionsGoerigk, Lars; Grimme, Stefan; Kruse, Holger; ChemistryBenchmarking density functional methods against the S66 and S66x8 datasets for non-covalent interactions, ChemPhysChem: a European journal of chemical physics and physical chemistry, vol.12, 17, 2011,pp 3421-3433
2014Double-hybrid density functionalsGoerigk, Lars; Grimme, Stefan; ChemistryDouble-hybrid density functionals, Computational Molecular Science, vol.4, 6, 2014,pp 576-600
2013Efficient Methods for the Quantum Chemical Treatment of Protein Structures: The Effects of London-Dispersion and Basis-Set Incompleteness on Peptide and Water-Cluster GeometriesGoerigk, Lars; Reimers, Jeffrey; Chemistry; ChemistryEfficient Methods for the Quantum Chemical Treatment of Protein Structures: The Effects of London-Dispersion and Basis-Set Incompleteness on Peptide and Water-Cluster Geometries, Journal of Chemical Theory and Computation, vol.9, 7, 2013,pp 3240-3251
2012First Steps Towards Quantum Refinement of Protein X-ray StructuresCollyer, Charles; Goerigk, Lars; Reimers, Jeffrey; Falklof, Olle; Molecular Bioscience; Chemistry; ChemistryFirst Steps Towards Quantum Refinement of Protein X-ray Structures in Quantum Simulations of Materials and Biological Systems, Springer, 2012, pp. 87-120
2016From Chaos to Order: Chain-Length Dependence of the Free Energy of Formation of Meso-tetraalkylporphyrin Self-Assembled Monolayer PolymorphsBaker, Maxine; Chin, Yiing; Crossley, Maxwell; Hush, Noel; Panduwinata, Dwi; Reimers, Jeffrey; Sum, Anthony Tze Jing; Tang, Chunguang; Visser, Johan; Coenen, Michiel J.J.; Elemans, J. A. A. W.; Ford, Michael J; Goerigk, Lars; Hendriksen, Bas L.M.; School of Medical Sciences: Brain and Mind Centre; Chemistry; Chemistry; Molecular Bioscience; Chemistry; Chemistry; Chemistry; Chemistry; ChemistryFrom Chaos to Order: Chain-Length Dependence of the Free Energy of Formation of Meso-tetraalkylporphyrin Self-Assembled Monolayer Polymorphs, The Journal of Physical Chemistry Part C, vol.120, 3, 2016,pp 1739-1748
2014How Do DFT-DCP, DFT-NL, and DFT-D3 Compare for the Description of London-Dispersion Effects in Conformers and General Thermochemistry?Goerigk, Lars; ChemistryHow Do DFT-DCP, DFT-NL, and DFT-D3 Compare for the Description of London-Dispersion Effects in Conformers and General Thermochemistry?, Journal of Chemical Theory and Computation, vol.10, 3, 2014,pp 968-980
2016On the Inclusion of Post-MP2 Contributions to Double-Hybrid Density FunctionalsChan, Bun; Radom, Leo; Goerigk, Lars; Chemistry; ChemistryOn the Inclusion of Post-MP2 Contributions to Double-Hybrid Density Functionals, Journal of Computational Chemistry, vol.37, 2, 2016,pp 183-193
2009Optimization and basis-set dependence of a restricted-open-shell form of B2-PLYP double-hybrid density functional theoryGoerigk, Lars; Graham, David; Menon, Ambili; Radom, Leo; Grimme, Stefan; Chemistry; Chemistry; Chemistry; ChemistryOptimization and basis-set dependence of a restricted-open-shell form of B2-PLYP double-hybrid density functional theory, Journal of Physical Chemistry Part A, vol.113,(36),2009,pp 9861-9873
2015A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayersChin, Yiing; Crossley, Maxwell; Goerigk, Lars; Hush, Noel; Panduwinata, Dwi; Sintic, Maxine; Sum, Anthony Tze Jing; Tang, Chunguang; Visser, Johan; Coenen, Michiel J.J.; Elemans, J. A. A. W.; Ford, Michael J; Hendriksen, Bas L.M.; Reimers, Jeffrey R.; Chemistry; Chemistry; Chemistry; Molecular Bioscience; Chemistry; Chemistry; Chemistry; Chemistry; ChemistryA priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers, Proceedings of the National Academy of Sciences of the United States of America (PNAS), vol.112, 45, 2015,pp E6101-E6110
2014Recommending Hartree–Fock Theory with London-Dispersion and Basis-Set-Superposition Corrections for the Optimization or Quantum Refinement of Protein StructuresCollyer, Charles; Goerigk, Lars; Reimers, Jeffrey R.; Molecular BioscienceRecommending Hartree–Fock Theory with London-Dispersion and Basis-Set-Superposition Corrections for the Optimization or Quantum Refinement of Protein Structures, The Journal of Physical Chemistry Part B, vol.118, 50, 2014,pp 14612-14626
2012Why the standard B3LYP/6-31G* model chemistry should not be used in DFT calculations of molecular thermochemistry: Understanding and correcting the problemGoerigk, Lars; Grimme, Stefan; Kruse, Holger; ChemistryWhy the standard B3LYP/6-31G* model chemistry should not be used in DFT calculations of molecular thermochemistry: Understanding and correcting the problem, The Journal of Organic Chemistry, vol.77, 23, 2012,pp 10824-10834