Quantum-mechanical charge field

While the QM/MM approach has been successfully used for a large number of very different systems (18-20) it is still subject to significant improvements. One of these improvements is the recently developed quantum mechanical charge field (QMCF MD) methodology, which will be presented in more detail here, demonstrating its capabilities with a number of applications to quite different liquid systems, in particular to electrolyte solutions. 

Weiss, A. Hydrogen Bond Formation ofFormamide and N-Methylformamide in aqueous solution, studied by Quantum Mechanical Charge Field Molecular Dynamics (QMCF-MD) University of Innsbruck Innsbruck, 2010. 

These three critical points, namely the neglect of non-Coulombic contributions for solute atoms, a fluctuating charge distribution of the QM particles and electrostatic embedding of MM partial charges, lead to the formulation of the quantum mechanical charge field (QMCF) ansatz [54] which has been applied in molecular dynamics studies of various hydrated systems, recently. 

Rode BM, Hofer TS et al (2006) Ab initio quantum mechanical charge field molecular dynamics -a QM/MM MD procedure for accurate simulations of ions and complexes. Theor Chem Acc 115 77... 

Fatmi MQ, Hofer TS et al (2007) Quantum mechanical charge field molecular dynamics simulation of the Ti02+ ion in aqueous solution. J Comput Chem 28 1704... 

Azam SS, Lin LHV, Hofer TS, Randolf BR, Rode BM (2010) Hydrated germanium (II) Irregular structural and dynamical properties revealed by a quantum mechanical charge field molecular dynamics study. J Comput Chem 31 278-285... 

Hofer TS, Randolf BR, Rode BM (2008) The hydration of the mercury(I)-dimer—a quantum mechanical charge field molecular dynamics study. Chem Phys 349 210-218 Hofer TS, Randolf BR, Rode BM (2008a) Al(III) hydration revisited, tm ab initio quantum mechanical charge field molecular dynamics study. J Phys Chem B 112 11726-11733 Hofer TS, Randolf BR, Rode BM, Persson I (2009) The hydrated platinum(II) ion in aqueous solution—a combined theoretical and EXAFS spectroscopic study. Dalton Trans 1512-1515 Hofer TS, Weiss AKH, Randolf BR, Rode BM (2010) Hydration of highly charged ions. Chem Phys Lett 512 139-145... 

Moin ST, Hofer TS, Pribil AB, Rtmdolf BR, Rode BM (2010) A quantum mechanical charge field molecular dyntimics study of Fe + and Fe ions in aqueous solutions. Inorg Chem 49 5101-5106... 

Vchirawongkwin V, Kritayakornupong C, Rode BM (2010) Structural and dynamical properties and vibrational spectra of bisulfate ion in water a study by ab initio quantum mechanical charge field molecular dynamics. J PhysChemB 114 11561-11569 Vchirawongkwin V, PribU AB, Rode BM (2010a) Ab initio quantum mechanical charge field study of hydrated bicarbonate ion structural and dynamical properties. J Comput Chem 31 249-257 Wachter W, Kunz W, Buchner R, Hefter G (2005) Is there an anionic Hofmeister effect on water dynamics dielectric spectroscopy of aqueous solutions of NtiBr, Nal, NaNOs, NaQOa, and NaSCN. J Phys Chem A 109 8675-8683... 

Hofer TS, Pribil AB, Randolf BR, Rode BM (2010a) Ab initio quantum mechanical charge field molecular dynamics A nonparametrized first-principle approach to liquids and solutions, Adv Quant Chem 59 213... 

Moin S, Hofer TS (2014) Hydration of pOTphyrin and mg-pOTphyrin ab initio quantum mechanical charge field molecular dynamics simulations. Mol BioSyst 10 117... 

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