| 1 |
A periodic Numerov approach applied to the torsional tunneling splitting in hydrogen peroxide, aliphatic alcohols and phenol
Kuenzer U, Hofer TS
Chemical Physics Letters, 728, 195, 2019 |
| 2 |
Hydration of Closely Related Manganese and Magnesium Porphyrins in Aqueous Solutions: Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation Study
Naz Z, Moin ST, Hofer TS
Journal of Physical Chemistry B, 123(50), 10769, 2019 |
| 3 |
Structure and dynamics of Ni2+ in liquid ammonia: A quantum mechanical charge field molecular dynamics (QMCF-MD) study
Saleh M, Hofer TS
Chemical Physics Letters, 661, 274, 2016 |
| 4 |
Is the Hexacyanoferrate(II) Anion Stable in Aqueous Solution? A Combined Theoretical and Experimental Study
Tirler AO, Persson I, Hofer TS, Rode BM
Inorganic Chemistry, 54(21), 10335, 2015 |
| 5 |
A Comparative Study of [CaEDTA](2-) and [MgEDTA](2-): Structural and Dynamical Insights from Quantum Mechanical Charge Field Molecular Dynamics
Tirler AO, Hofer TS
Journal of Physical Chemistry B, 119(27), 8613, 2015 |
| 6 |
Characteristics of selenate in aqueous solution - An ab initio QMCF-MD study
Sakwarathorn T, Pongstabodee S, Vchirawongkwin V, Canaval LR, Tirler AO, Hofer TS
Chemical Physics Letters, 595, 226, 2014 |
| 7 |
A Dissociative Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation and Infrared Experiments Reveal Characteristics of the Strongly Hydrolytic Arsenic(III)
Canaval LR, Lutz OMD, Weiss AKH, Huck CW, Hofer TS
Inorganic Chemistry, 53(22), 11861, 2014 |
| 8 |
Electronic Structure and Hydration of Tetramine Cobalt Hydride Complexes
Bhattacharjee A, Weiss AKH, Artero V, Field MJ, Hofer TS
Journal of Physical Chemistry B, 118(20), 5551, 2014 |
| 9 |
Structure and Dynamics of Chromatographically Relevant Fe(III)-Chelates
Messner CB, Lutz OMD, Rainer M, Huck CW, Hofer TS, Rode BM, Bonn GK
Journal of Physical Chemistry B, 118(42), 12232, 2014 |
| 10 |
Structure and Dynamics of the Uranyl Tricarbonate Complex in Aqueous Solution: Insights from Quantum Mechanical Charge Field Molecular Dynamics
Tirler AO, Hofer TS
Journal of Physical Chemistry B, 118(45), 12938, 2014 |
