Thomas S. Hofer - Publications

Affiliations: 
2006 University of Innsbruck, Innsbruck, Tirol, Austria 

109 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Hutama AS, Marlina LA, Chou CP, Irle S, Hofer TS. Development of Density-Functional Tight-Binding Parameters for the Molecular Dynamics Simulation of Zirconia, Yttria, and Yttria-Stabilized Zirconia. Acs Omega. 6: 20530-20548. PMID 34395999 DOI: 10.1021/acsomega.1c02411  0.301
2020 Saputri WD, Pranowo HD, Schuler MJ, Hofer TS. Cu in liquid ammonia-The impact of solvent flexibility and electron correlation in ab initio quantum mechanical charge field molecular dynamics. Journal of Computational Chemistry. PMID 32735755 DOI: 10.1002/jcc.26379  0.788
2020 Spinn A, Handle PH, Kraml J, Hofer TS, Liedl KR. Charge Anisotropy of Nitrogen: Where Chemical Intuition Fails. Journal of Chemical Theory and Computation. PMID 32427474 DOI: 10.1021/acs.jctc.0c00204  0.489
2020 Prasetyo N, Hofer TS. Carbon dioxide in liquid ammonia: An ab initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Thermodynamic Integration (QM/MM MD TI) simulation study on structure, dynamics and thermodynamics of solvation Journal of Molecular Liquids. 304: 112667. DOI: 10.1016/j.molliq.2020.112667  0.732
2019 Naz Z, Moin ST, Hofer TS. Hydration of Closely Related Manganese and Magnesium Porphyrins in Aqueous Solutions: Quantum Mechanical Charge Field Molecular Dynamics Simulation Study. The Journal of Physical Chemistry. B. PMID 31738566 DOI: 10.1021/acs.jpcb.9b07639  0.388
2019 Hofer TS, Kilchert FM, Tanjung BA. An effective partial charge model for bulk and surface properties of cubic ZrO, YO and yttrium-stabilised zirconia. Physical Chemistry Chemical Physics : Pccp. PMID 31720638 DOI: 10.1039/c9cp04307a  0.327
2019 Prasetyo N, Hofer TS. Adsorption and dissociation of water molecules at the α-Al2O3(0001) surface: A 2-dimensional hybrid self-consistent charge density functional based tight-binding/molecular mechanics molecular dynamics (2D SCC-DFTB/MM MD) simulation study Computational Materials Science. 164: 195-204. DOI: 10.1016/J.COMMATSCI.2019.04.006  0.732
2018 Hofer TS, Wiedemair MJ. Towards a dissociative SPC-like water model II. The impact of Lennard-Jones and Buckingham non-coulombic forces. Physical Chemistry Chemical Physics : Pccp. 20: 28523-28534. PMID 30418437 DOI: 10.1039/c8cp04957b  0.332
2018 Prasetyo N, Hofer TS. Structure, Dynamics, and Hydration Free Energy of Carbon Dioxide in Aqueous Solution: A Quantum Mechanical/Molecular Mechanics Molecular Dynamics Thermodynamic Integration (QM/MM MD TI) Simulation Study. Journal of Chemical Theory and Computation. 14: 6472-6483. PMID 30336013 DOI: 10.1021/acs.jctc.8b00557  0.806
2018 Prasetyo N, Hünenberger PH, Hofer TS. Single-Ion Thermodynamics from First Principles: Calculation of the Absolute Hydration Free Energy and Single-Electrode Potential of Aqueous Li Using ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. 14: 6443-6459. PMID 30284829 DOI: 10.1021/acs.jctc.8b00729  0.796
2018 Hofer TS, Hünenberger PH. Absolute proton hydration free energy, surface potential of water, and redox potential of the hydrogen electrode from first principles: QM/MM MD free-energy simulations of sodium and potassium hydration. The Journal of Chemical Physics. 148: 222814. PMID 29907057 DOI: 10.1063/1.5000799  0.357
2017 Moin ST, Hofer TS. Hydration of iron-porphyrins: ab initio quantum mechanical charge field molecular dynamics simulation study. Physical Chemistry Chemical Physics : Pccp. PMID 29135005 DOI: 10.1039/c7cp04436d  0.42
2017 Saleh M, Hofer TS. Palladium(ii) in liquid ammonia: an investigation of structural and dynamical properties by applying quantum mechanical charge field molecular dynamics (QMCF-MD). Dalton Transactions (Cambridge, England : 2003). PMID 28703827 DOI: 10.1039/c7dt01548h  0.384
2017 Passler PP, Hofer TS. Conserving the linear momentum in stochastic dynamics: Dissipative particle dynamics as a general strategy to achieve local thermostatization in molecular dynamics simulations. Journal of Computational Chemistry. 38: 265-275. PMID 27888515 DOI: 10.1002/jcc.24677  0.322
2017 Prasetyo N, Utami W, Armunanto R, Hofer TS. Exploring structure and dynamics of solvated Ca(II) in liquid ammonia: A quantum mechanical charge field (QMCF) molecular dynamics simulation Journal of Molecular Liquids. 242: 286-292. DOI: 10.1016/J.MOLLIQ.2017.07.005  0.734
2016 Hitzenberger M, Hofer TS. The influence of metal-ion binding on the structure and surface composition of Sonic Hedgehog: a combined classical and hybrid QM/MM MD study. Physical Chemistry Chemical Physics : Pccp. 18: 22254-65. PMID 27452578 DOI: 10.1039/c6cp03960j  0.361
2016 Moin ST, Hofer TS. Zinc- and copper-porphyrins in aqueous solution - two similar complexes with strongly contrasting hydration. Molecular Biosystems. PMID 27194391 DOI: 10.1039/c6mb00133e  0.344
2016 Tirler AO, Hofer TS. The structural influence of Ca(2+) counter-ions on uranyl(VI) tricarbonate in aqueous solution. Dalton Transactions (Cambridge, England : 2003). 45: 4983-8. PMID 26932659 DOI: 10.1039/c5dt04718h  0.348
2016 Saleh M, Hofer TS. Structure and dynamics of Ni2+ in liquid ammonia: A quantum mechanical charge field molecular dynamics (QMCF-MD) study Chemical Physics Letters. 661: 274-278. DOI: 10.1016/j.cplett.2016.09.002  0.441
2015 Tirler AO, Persson I, Hofer TS, Rode BM. Is the Hexacyanoferrate(II) Anion Stable in Aqueous Solution? A Combined Theoretical and Experimental Study. Inorganic Chemistry. 54: 10335-41. PMID 26457967 DOI: 10.1021/acs.inorgchem.5b01701  0.578
2015 Tirler AO, Hofer TS. A Comparative Study of [CaEDTA](2-) and [MgEDTA](2-): Structural and Dynamical Insights from Quantum Mechanical Charge Field Molecular Dynamics. The Journal of Physical Chemistry. B. 119: 8613-22. PMID 26090779 DOI: 10.1021/acs.jpcb.5b03938  0.482
2015 Canaval LR, Hadisaputra S, Hofer TS. Remarkable conformational flexibility of aqueous 18-crown-6 and its strontium(II) complex-ab initio molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. 17: 16359-66. PMID 26050993 DOI: 10.1039/c5cp01977j  0.401
2015 Wiedemair MJ, Hitzenberger M, Hofer TS. Tuning the reactivity of a dissociative force field: proton transfer properties of aqueous H3O(+) and their dependence on the three-body interaction. Physical Chemistry Chemical Physics : Pccp. 17: 10934-43. PMID 25820273 DOI: 10.1039/c4cp05607h  0.309
2015 Messner CB, Bonn GK, Hofer TS. QM/MM MD simulations of La(iii)-phosphopeptide complexes Molecular Biosystems. 11: 232-238. PMID 25361442 DOI: 10.1039/c4mb00424h  0.42
2014 Moin ST, Hofer TS. Hydration of the cyanide ion: an ab initio quantum mechanical charge field molecular dynamics study. Physical Chemistry Chemical Physics : Pccp. 16: 26075-83. PMID 25360541 DOI: 10.1039/c4cp03697b  0.409
2014 Messner CB, Lutz OM, Rainer M, Huck CW, Hofer TS, Rode BM, Bonn GK. Structure and dynamics of chromatographically relevant Fe(III)-chelates. The Journal of Physical Chemistry. B. 118: 12232-8. PMID 25301257 DOI: 10.1021/jp505193y  0.523
2014 Tirler AO, Hofer TS. Structure and dynamics of the uranyl tricarbonate complex in aqueous solution: insights from quantum mechanical charge field molecular dynamics. The Journal of Physical Chemistry. B. 118: 12938-51. PMID 25157847 DOI: 10.1021/jp503171g  0.482
2014 Canaval LR, Lutz OM, Weiss AK, Huck CW, Hofer TS. A dissociative quantum mechanical/molecular mechanical molecular dynamics simulation and infrared experiments reveal characteristics of the strongly hydrolytic arsenic(III). Inorganic Chemistry. 53: 11861-70. PMID 25157412 DOI: 10.1021/ic4031156  0.441
2014 Bhattacharjee A, Weiss AK, Artero V, Field MJ, Hofer TS. Electronic structure and hydration of tetramine cobalt hydride complexes. The Journal of Physical Chemistry. B. 118: 5551-61. PMID 24823262 DOI: 10.1021/Jp502651S  0.322
2014 Moin ST, Hofer TS. Hydration of porphyrin and Mg-porphyrin: ab initio quantum mechanical charge field molecular dynamics simulations. Molecular Biosystems. 10: 117-27. PMID 24178832 DOI: 10.1039/c3mb70300b  0.455
2014 Messner CB, Lutz OMD, Rainer M, Huck CW, Hofer TS, Rode BM, Bonn GK. Structure and dynamics of chromatographically relevant Fe(III)-chelates Journal of Physical Chemistry B. 118: 12232-12238. DOI: 10.1021/jp505193y  0.522
2013 Lutz OM, Messner CB, Hofer TS, Glätzle M, Huck CW, Bonn GK, Rode BM. Combined Ab Initio Computational and Infrared Spectroscopic Study of the cis- and trans-Bis(glycinato)copper(II) Complexes in Aqueous Environment. The Journal of Physical Chemistry Letters. 4: 1502-6. PMID 26282305 DOI: 10.1021/jz400288c  0.577
2013 Tirler AO, Weiss AK, Hofer TS. A comparative quantum mechanical charge field study of uranyl mono- and dicarbonate species in aqueous solution. The Journal of Physical Chemistry. B. 117: 16174-87. PMID 24256443 DOI: 10.1021/jp407179s  0.471
2013 Hitzenberger M, Hofer TS, Weiss AK. Solvation properties and behaviour of lutetium(III) in aqueous solution--a quantum mechanical charge field (QMCF) study. The Journal of Chemical Physics. 139: 114306. PMID 24070289 DOI: 10.1063/1.4820879  0.457
2013 Moin ST, Hofer TS, Weiss AK, Rode BM. Dynamics of ligand exchange mechanism at Cu(II) in water: an ab initio quantum mechanical charge field molecular dynamics study with extended quantum mechanical region. The Journal of Chemical Physics. 139: 014503. PMID 23822310 DOI: 10.1063/1.4811114  0.652
2013 Weiss AK, Hofer TS. Urea in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD). Molecular Biosystems. 9: 1864-76. PMID 23636218 DOI: 10.1039/c3mb25522k  0.424
2013 Messner CB, Mirza MR, Rainer M, Lutz OMD, Güzel Y, Hofer TS, Huck CW, Rode BM, Bonn GK. Selective enrichment of phosphopeptides by a metal-organic framework Analytical Methods. 5: 2379-2383. DOI: 10.1039/c3ay40308d  0.395
2013 Lutz OMD, Messner CB, Hofer TS, Glätzle M, Huck CW, Bonn GK, Rode BM. Combined ab initio computational and infrared spectroscopic study of the cis - And trans -bis(glycinato)copper(II) complexes in aqueous environment Journal of Physical Chemistry Letters. 4: 1502-1506. DOI: 10.1021/jz400288c  0.572
2012 Lutz OM, Hofer TS, Randolf BR, Rode BM. Computational study of the cerium(III) ion in aqueous environment. Chemical Physics Letters. 539: 50-53. PMID 23564963 DOI: 10.1016/j.cplett.2012.05.023  0.642
2012 Lutz OM, Hofer TS, Randolf BR, Rode BM. Hydration of trivalent lanthanum revisited - An QMCF-MD approach. Chemical Physics Letters. 536: 50-54. PMID 23564962 DOI: 10.1016/j.cplett.2012.03.065  0.602
2012 Khan A, Weiss AK, Uddin R, Randolf BR, Rode BM, Hofer TS. Ab initio quantum mechanical charge field molecular dynamics simulation (QMCF-MD) of Bi(3+) in water. The Journal of Physical Chemistry. A. 116: 8008-14. PMID 22747253 DOI: 10.1021/jp301569k  0.661
2012 Lutz OM, Hofer TS, Randolf BR, Weiss AK, Rode BM. A QMCF-MD investigation of the structure and dynamics of Ce4+ in aqueous solution. Inorganic Chemistry. 51: 6746-52. PMID 22651096 DOI: 10.1021/ic300385s  0.651
2012 Weiss AK, Hofer TS, Randolf BR, Rode BM. Guanidinium in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD). Physical Chemistry Chemical Physics : Pccp. 14: 7012-27. PMID 22482114 DOI: 10.1039/c2cp23497a  0.642
2012 Eklund L, Hofer TS, Pribil AB, Rode BM, Persson I. On the structure and dynamics of the hydrated sulfite ion in aqueous solution--an ab initio QMCF MD simulation and large angle X-ray scattering study. Dalton Transactions (Cambridge, England : 2003). 41: 5209-16. PMID 22415245 DOI: 10.1039/c2dt12467j  0.607
2012 Pedevilla PA, Hofer TS, Randolf BR, Rode BM. Simulation of Ir(III) in Aqueous Solution: The Most Inert Ion Hydrate Australian Journal of Chemistry. 65: 1582. DOI: 10.1071/CH12303  0.639
2012 Bhattacharjee A, Pribil AB, Randolf BR, Rode BM, Hofer TS. Hydration of Mg2+ and its influence on the water hydrogen bonding network via ab initio QMCF MD Chemical Physics Letters. 536: 39-44. DOI: 10.1016/J.CPLETT.2012.03.049  0.447
2012 Bene GE, Hofer TS, Randolf BR, Rode BM. Simulation of electronic excitation in the liquid state by quantum mechanical charge field molecular dynamics Chemical Physics Letters. 521: 74-77. DOI: 10.1016/J.CPLETT.2011.11.066  0.557
2012 Moin ST, Hofer TS, Randolf BR, Rode BM. An ab initio quantum mechanical charge field molecular dynamics simulation of hydrogen peroxide in water Computational and Theoretical Chemistry. 980: 15-22. DOI: 10.1016/J.COMPTC.2011.11.006  0.613
2011 Hofer TS, Weiss AK, Randolf BR, Rode BM. Hydration of highly charged ions. Chemical Physics Letters. 512: 139-145. PMID 22298911 DOI: 10.1016/j.cplett.2011.05.060  0.624
2011 Green JR, Hofer TS, Berry RS, Wales DJ. Characterizing molecular motion in H2O and H3O+ with dynamical instability statistics. The Journal of Chemical Physics. 135: 184307. PMID 22088065 DOI: 10.1063/1.3658642  0.305
2011 Weiss AK, Hofer TS, Randolf BR, Bhattacharjee A, Rode BM. Hydrogen bond formation of formamide and N-methylformamide in aqueous solution studied by quantum mechanical charge field-molecular dynamics (QMCF-MD). Physical Chemistry Chemical Physics : Pccp. 13: 12173-85. PMID 21647491 DOI: 10.1039/c1cp20669a  0.576
2011 Lichtenberger PM, Ellmerer AE, Hofer TS, Randolf BR, Rode BM. Gold(I) and mercury(II)-isoelectronic ions with strongly different chemistry: ab initio QMCF molecular dynamics simulations of their hydration structure. The Journal of Physical Chemistry. B. 115: 5993-8. PMID 21500790 DOI: 10.1021/jp110736y  0.661
2011 Moin ST, Lim LH, Hofer TS, Randolf BR, Rode BM. Sulfur dioxide in water: structure and dynamics studied by an ab initio quantum mechanical charge field molecular dynamics simulation. Inorganic Chemistry. 50: 3379-86. PMID 21417290 DOI: 10.1021/ic102240p  0.646
2011 Messner CB, Hofer TS, Randolf BR, Rode BM. Structure and dynamics of the Zr4+ ion in water Physical Chemistry Chemical Physics. 13: 224-229. PMID 21103539 DOI: 10.1039/c0cp01330g  0.623
2011 Moin ST, Hofer TS, Randolf BR, Rode BM. Structure and dynamics of methanol in water: a quantum mechanical charge field molecular dynamics study. Journal of Computational Chemistry. 32: 886-92. PMID 20949513 DOI: 10.1002/jcc.21670  0.598
2011 Messner CB, Hofer TS, Randolf BR, Rode BM. Computational study of the hafnium (IV) ion in aqueous solution Chemical Physics Letters. 501: 292-295. DOI: 10.1016/j.cplett.2010.11.033  0.596
2011 Moin ST, Pribil AB, Lim LHV, Hofer TS, Randolf BR, Rode BM. Carbon dioxide in aqueous environment-A quantum mechanical charge field molecular dynamics study International Journal of Quantum Chemistry. 111: 1370-1378. DOI: 10.1002/QUA.22640  0.543
2010 Frick RJ, Hofer TS, Pribil AB, Randolf BR, Rode BM. Structure and dynamics of the UO2+ ion in aqueous solution: an ab initio QMCF-MD study. Physical Chemistry Chemical Physics : Pccp. 12: 11736-43. PMID 20717571 DOI: 10.1039/c003169k  0.612
2010 Hinteregger E, Pribil AB, Hofer TS, Randolf BR, Weiss AK, Rode BM. Structure and dynamics of the chromate ion in aqueous solution. An ab initio QMCF-MD simulation. Inorganic Chemistry. 49: 7964-8. PMID 20704361 DOI: 10.1021/ic101001e  0.661
2010 Qaiser Fatmi M, Hofer TS, Rode BM. The stability of [Zn(NH(3))(4)](2+) in water: A quantum mechanical/molecular mechanical molecular dynamics study. Physical Chemistry Chemical Physics : Pccp. 12: 9713-8. PMID 20544098 DOI: 10.1039/c002021d  0.623
2010 Moin ST, Hofer TS, Pribil AB, Randolf BR, Rode BM. A quantum mechanical charge field molecular dynamics study of Fe(2+) and Fe(3+) ions in aqueous solutions. Inorganic Chemistry. 49: 5101-6. PMID 20441160 DOI: 10.1021/ic1002572  0.607
2010 Bhattacharjee A, Hofer TS, Pribil AB, Randolf BR, Rode BM. Hydrolytic conversion of AsO(-3)4 to HAsO(-2)4: a QMCF MD study. Physical Chemistry Chemical Physics : Pccp. 12: 6244-6. PMID 20396824 DOI: 10.1039/b927138d  0.599
2010 Bhattacharjee A, Pribil AB, Lim LH, Hofer TS, Randolf BR, Rode BM. Structural and dynamic aspects of hydration of HAsO4(-2): an ab initio QMCF MD simulation. The Journal of Physical Chemistry. B. 114: 3921-6. PMID 20192170 DOI: 10.1021/jp911860y  0.554
2010 Lim LH, Bhattacharjee A, Asam SS, Hofer TS, Randolf BR, Rode BM. Structural and dynamical aspects of the unsymmetric hydration of Sb(III): an ab initio quantum mechanical charge field molecular dynamics simulation. Inorganic Chemistry. 49: 2132-40. PMID 20121188 DOI: 10.1021/ic901737y  0.649
2010 Azam SS, Lim LH, Hofer TS, Randolf BR, Rode BM. Hydrated germanium (II): irregular structural and dynamical properties revealed by a quantum mechanical charge field molecular dynamics study. Journal of Computational Chemistry. 31: 278-85. PMID 19479764 DOI: 10.1002/jcc.21315  0.774
2010 Markus Blauth C, Pribil AB, Randolf BR, Rode BM, Hofer TS. Structure and dynamics of hydrated Ag+: An ab initio quantum mechanical/charge field simulation Chemical Physics Letters. 500: 251-255. DOI: 10.1016/J.CPLETT.2010.10.008  0.599
2009 Bhattacharjee A, Hofer TS, Pribil AB, Randolf BR, Lim LH, Lichtenberger AF, Rode BM. Revisiting the hydration of Pb(II): a QMCF MD approach. The Journal of Physical Chemistry. B. 113: 13007-13. PMID 19728688 DOI: 10.1021/jp905848x  0.626
2009 Frick RJ, Hofer TS, Pribil AB, Randolf BR, Rode BM. Structure and dynamics of the UO(2)(2+) ion in aqueous solution: an ab initio QMCF MD study. The Journal of Physical Chemistry. A. 113: 12496-503. PMID 19606826 DOI: 10.1021/jp903750r  0.631
2009 Azam SS, Hofer TS, Bhattacharjee A, Lim LH, Pribil AB, Randolf BR, Rode BM. Beryllium(II): the strongest structure-forming ion in water? A QMCF MD simulation study. The Journal of Physical Chemistry. B. 113: 9289-95. PMID 19522491 DOI: 10.1021/jp903536k  0.79
2009 Hofer TS, Randolf BR, Rode BM, Persson I. The hydrated platinum(ii) ion in aqueous solution--a combined theoretical and EXAFS spectroscopic study. Dalton Transactions (Cambridge, England : 2003). 1512-5. PMID 19421592 DOI: 10.1039/b819248k  0.615
2009 Frick RJ, Pribil AB, Hofer TS, Randolf BR, Bhattacharjee A, Rode BM. Structure and dynamics of the U4+ ion in aqueous solution: an ab initio quantum mechanical charge field molecular dynamics study. Inorganic Chemistry. 48: 3993-4002. PMID 19338289 DOI: 10.1021/ic801554p  0.641
2009 Lim LH, Hofer TS, Pribil AB, Rode BM. The hydration structure of Sn(II): an ab initio quantum mechanical charge field molecular dynamics study. The Journal of Physical Chemistry. B. 113: 4372-8. PMID 19253986 DOI: 10.1021/jp809937h  0.664
2009 Azam SS, Hofer TS, Randolf BR, Rode BM. Hydration of sodium(I) and potassium(I) revisited: a comparative QM/MM and QMCF MD simulation study of weakly hydrated ions. The Journal of Physical Chemistry. A. 113: 1827-34. PMID 19203258 DOI: 10.1021/jp8093462  0.767
2009 Bhattacharjee A, Hofer TS, Pribil AB, Randolf BR, Rode BM. Hydrolysis of As(III): A femtosecond process Chemical Physics Letters. 473: 176-178. DOI: 10.1016/J.CPLETT.2009.03.011  0.385
2009 Sikander Azam S, Hofer TS, Randolf BR, Rode BM. Germanium(II) in water: An unusual hydration structure results of a QMCF MD simulation Chemical Physics Letters. 470: 85-89. DOI: 10.1016/J.CPLETT.2009.01.041  0.714
2008 Bhattacharjee A, Hofer TS, Rode BM. Local density corrected three-body distribution functions for probing local structure reorganization in liquids. Physical Chemistry Chemical Physics : Pccp. 10: 6653-7. PMID 18989477 DOI: 10.1039/b807305h  0.461
2008 Kritayakornupong C, Vchirawongkwin V, Hofer TS, Rode BM. Structural and dynamical properties of hydrogen fluoride in aqueous solution: an ab initio quantum mechanical charge field molecular dynamics simulation. The Journal of Physical Chemistry. B. 112: 12032-7. PMID 18729507 DOI: 10.1021/jp805321c  0.772
2008 Hofer TS, Randolf BR, Rode BM. Al(III) hydration revisited. An ab initio quantum mechanical charge field molecular dynamics study. The Journal of Physical Chemistry. B. 112: 11726-33. PMID 18729393 DOI: 10.1021/jp802663h  0.602
2008 Pribil AB, Hofer TS, Randolf BR, Rode BM. Structure and dynamics of phosphate ion in aqueous solution: an ab initio QMCF MD study. Journal of Computational Chemistry. 29: 2330-4. PMID 18473325 DOI: 10.1002/jcc.20968  0.608
2008 Fatmi MQ, Hofer TS, Randolf BR, Rode BM. Exploring structure and dynamics of the diaquotriamminezinc(II) complex by QM/MM MD simulation. The Journal of Physical Chemistry. B. 112: 5788-94. PMID 18447349 DOI: 10.1021/jp710270z  0.587
2008 Pribil AB, Hofer TS, Vchirawongkwin V, Randolf BR, Rode BM. Quantum mechanical simulation studies of molecular vibrations and dynamics of oxo-anions in water Chemical Physics. 346: 182-185. DOI: 10.1016/J.CHEMPHYS.2008.02.045  0.788
2008 Hofer TS, Randolf BR, Rode BM. The hydration of the mercury(I)-dimer – A quantum mechanical charge field molecular dynamics study Chemical Physics. 349: 210-218. DOI: 10.1016/J.CHEMPHYS.2007.12.013  0.578
2007 Fatmi MQ, Hofer TS, Randolf BR, Rode BM. Quantum mechanical charge field molecular dynamics simulation of the TiO2+ ion in aqueous solution. Journal of Computational Chemistry. 28: 1704-10. PMID 17342715 DOI: 10.1002/jcc.20659  0.616
2007 Vchirawongkwin V, Hofer TS, Randolf BR, Rode BM. Quantum mechanical/molecular mechanical simulations of the Tl(III) ion in water. Journal of Computational Chemistry. 28: 1057-67. PMID 17279549 DOI: 10.1002/jcc.20486  0.811
2007 Vchirawongkwin V, Hofer TS, Randolf BR, Rode BM. Tl(I)-the strongest structure-breaking metal ion in water? A quantum mechanical/molecular mechanical simulation study. Journal of Computational Chemistry. 28: 1006-16. PMID 17269122 DOI: 10.1002/jcc.20583  0.799
2007 Fatmi MQ, Hofer TS, Randolf BR, Rode BM. Stability of different zinc(II)-diamine complexes in aqueous solution with respect to structure and dynamics: a QM/MM MD study. The Journal of Physical Chemistry. B. 111: 151-8. PMID 17201439 DOI: 10.1021/jp0654213  0.561
2007 Hofer TS, Randolf BR, Adnan Ali Shah S, Rode BM, Persson I. Structure and dynamics of the hydrated palladium(II) ion in aqueous solution A QMCF MD simulation and EXAFS spectroscopic study Chemical Physics Letters. 445: 193-197. DOI: 10.1016/J.CPLETT.2007.08.009  0.594
2006 Hofer TS, Randolf BR, Rode BM. Sr(II) in water: A labile hydrate with a highly mobile structure. The Journal of Physical Chemistry. B. 110: 20409-17. PMID 17034225 DOI: 10.1021/jp0638033  0.584
2006 D'Incal A, Hofer TS, Randolf BR, Rode BM. Be(II) in aqueous solution--an extended ab initio QM/MM MD study. Physical Chemistry Chemical Physics : Pccp. 8: 2841-7. PMID 16775639 DOI: 10.1039/b603222b  0.606
2006 Qaiser Fatmi M, Hofer TS, Randolf BR, Rode BM. Structure and dynamics of the [Zn(NH3)(H2O)5]2+ complex in aqueous solution obtained by an ab initio QM/MM molecular dynamics study. Physical Chemistry Chemical Physics : Pccp. 8: 1675-81. PMID 16633651 DOI: 10.1039/b518223a  0.633
2006 Fatmi MQ, Hofer TS, Randolf BR, Rode BM. Temperature effects on the structural and dynamical properties of the Zn(II)-water complex in aqueous solution: a QM/MM molecular dynamics study. The Journal of Physical Chemistry. B. 110: 616-21. PMID 16471574 DOI: 10.1021/jp0546655  0.62
2006 Rode BM, Hofer TS. How to access structure and dynamics of solutions: The capabilities of computational methods (Special Topic Article) Pure and Applied Chemistry. 78: 525-539. DOI: 10.1351/pac200678030525  0.521
2006 Shah SAA, Hofer TS, Fatmi MQ, Randolf BR, Rode BM. A QM/MM MD simulation study of hydrated Pd2+ Chemical Physics Letters. 426: 301-305. DOI: 10.1016/J.CPLETT.2006.05.132  0.428
2006 Hofer TS, Randolf BR, Rode BM. The influence of quantum forces on molecular dynamics simulation results for hydrated aluminium(III) Chemical Physics Letters. 422: 492-495. DOI: 10.1016/J.CPLETT.2006.03.012  0.593
2006 Hofer TS, Scharnagl H, Randolf BR, Rode BM. Structure and dynamics of La(III) in aqueous solution – An ab initio QM/MM MD approach Chemical Physics. 327: 31-42. DOI: 10.1016/J.CHEMPHYS.2006.03.045  0.538
2006 Hofer TS, Randolf BR, Rode BM. The dynamics of the solvation of Pb(II) in aqueous solution obtained by an ab initio QM/MM MD approach Chemical Physics. 323: 473-478. DOI: 10.1016/J.CHEMPHYS.2005.10.041  0.526
2005 Hofer TS, Randolf BR, Rode BM. Influence of polarization and many body quantum effects on the solvation shell of Al(III) in dilute aqueous solution--extended ab initio QM/MM MD simulations. Physical Chemistry Chemical Physics : Pccp. 7: 1382-7. PMID 19787958 DOI: 10.1039/b417491g  0.614
2005 Schwenk CF, Hofer TS, Randolf BR, Rode BM. The influence of heteroligands on the reactivity of Ni2+ in solution. Physical Chemistry Chemical Physics : Pccp. 7: 1669-73. PMID 19787923 DOI: 10.1039/b419072f  0.615
2005 Hofer TS, Pribil AB, Randolf BR, Rode BM. Structure and dynamics of solvated Sn(II) in aqueous solution: an ab initio QM/MM MD approach. Journal of the American Chemical Society. 127: 14231-8. PMID 16218617 DOI: 10.1021/ja052700f  0.648
2005 Fatmi MQ, Hofer TS, Randolf BR, Rode BM. An extended ab initio QM/MM MD approach to structure and dynamics of Zn(II) in aqueous solution. The Journal of Chemical Physics. 123: 054514. PMID 16108676 DOI: 10.1063/1.1996575  0.658
2005 Hofer TS, Randolf BR, Rode BM. Structure-breaking effects of solvated Rb(I) in dilute aqueous solution--an ab initio QM/MM MD approach. Journal of Computational Chemistry. 26: 949-56. PMID 15858825 DOI: 10.1002/jcc.20232  0.626
2005 Durdagi S, Hofer TS, Randolf BR, Rode BM. Structural and dynamical properties of Bi3+ in water Chemical Physics Letters. 406: 20-23. DOI: 10.1016/J.CPLETT.2005.02.082  0.534
2005 Hofer TS, Rode BM, Randolf BR. Structure and dynamics of solvated Ba(II) in dilute aqueous solution – an ab initio QM/MM MD approach Chemical Physics. 312: 81-88. DOI: 10.1016/j.chemphys.2004.11.023  0.543
2005 Rode B, Schwenk C, Hofer T, Randolf B. Coordination and ligand exchange dynamics of solvated metal ions Coordination Chemistry Reviews. 249: 2993-3006. DOI: 10.1016/J.CCR.2005.03.032  0.508
2005 Rode BM, Hofer TS, Randolf BR, Schwenk CF, Xenides D, Vchirawongkwin V. Ab initio quantum mechanical charge field (QMCF) molecular dynamics: a QM/MM – MD procedure for accurate simulations of ions and complexes Theoretical Chemistry Accounts. 115: 77-85. DOI: 10.1007/S00214-005-0049-1  0.791
2004 Hofer TS, Rode BM. The solvation structure of Pb(II) in dilute aqueous solution: an ab initio quantum mechanical/molecular mechanical molecular dynamics approach. The Journal of Chemical Physics. 121: 6406-11. PMID 15446939 DOI: 10.1063/1.1785781  0.635
2004 Hofer TS, Tran HT, Schwenk CF, Rode BM. Characterization of dynamics and reactivities of solvated ions by ab initio simulations. Journal of Computational Chemistry. 25: 211-7. PMID 14648619 DOI: 10.1002/jcc.10374  0.648
2004 Schwenk CF, Hofer TS, Rode BM. “Structure Breaking” Effect of Hydrated Cs+ The Journal of Physical Chemistry A. 108: 1509-1514. DOI: 10.1021/JP037179V  0.389
2004 Hofer TS, Tran HT, Schwenk CF, Rode BM. Characterization of Dynamics and Reactivities of Solvated Ions by Ab Initio Simulations Journal of Computational Chemistry. 25: 211-217. DOI: 10.1002/jcc.10374  0.646
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