Andreas O. Tirler

发表

Combining 2d-Periodic Quantum Chemistry with Molecular Force Fields: A Novel QM/MM Procedure for the Treatment of Solid-State Surfaces and Interfaces.

T. Hofer, Andreas O. Tirler, 2015, Journal of chemical theory and computation.

The structural influence of Ca(2+) counter-ions on uranyl(VI) tricarbonate in aqueous solution.

T. Hofer, Andreas O. Tirler, 2016, Dalton transactions.

Structure and dynamics of the uranyl tricarbonate complex in aqueous solution: insights from quantum mechanical charge field molecular dynamics.

T. Hofer, Andreas O. Tirler, 2014, The journal of physical chemistry. B.

A comparative quantum mechanical charge field study of uranyl mono- and dicarbonate species in aqueous solution.

T. Hofer, A. Weiss, Andreas O. Tirler, 2013, The journal of physical chemistry. B.

Structure and water exchange of the hydrated thiosulfate ion in aqueous solution using QMCF MD simulation and large angle X-ray scattering.

A. Weiss, I. Persson, Andreas O. Tirler, 2014, Dalton transactions.

Characteristics of selenate in aqueous solution – An ab initio QMCF-MD study

Sangobtip Pongstabodee, T. Hofer, Viwat Vchirawongkwin, 2014 .

A Comparative Study of [CaEDTA](2-) and [MgEDTA](2-): Structural and Dynamical Insights from Quantum Mechanical Charge Field Molecular Dynamics.

T. Hofer, Andreas O. Tirler, 2015, The journal of physical chemistry. B.

Is the Hexacyanoferrate(II) Anion Stable in Aqueous Solution? A Combined Theoretical and Experimental Study.

B. Rode, T. Hofer, I. Persson, 2015, Inorganic chemistry.

The lanthanoid hydration properties beyond the ‘Gadolinium Break’: Dysprosium (III) and holmium (III), an ab initio quantum mechanical molecular dynamics study

Peter P. Passler, B. Rode, Andreas O. Tirler, 2015 .