| Characterization of dynamics and reactivities of solvated ions by ab initio simulations TS Hofer, HT Tran, CF Schwenk, BM Rode Journal of computational chemistry 25 (2), 211-217, 2004 | 284 | 2004 |
| Ab initio quantum mechanical charge field (QMCF) molecular dynamics: a QM/MM–MD procedure for accurate simulations of ions and complexes BM Rode, TS Hofer, BR Randolf, CF Schwenk, D Xenides, ... Theoretical Chemistry Accounts 115, 77-85, 2006 | 202 | 2006 |
| Coordination and ligand exchange dynamics of solvated metal ions BM Rode, CF Schwenk, TS Hofer, BR Randolf Coordination Chemistry Reviews 249 (24), 2993-3006, 2005 | 194 | 2005 |
| “Structure Breaking” Effect of Hydrated Cs+ CF Schwenk, TS Hofer, BM Rode The Journal of Physical Chemistry A 108 (9), 1509-1514, 2004 | 113 | 2004 |
| Hydration of sodium (I) and potassium (I) revisited: a comparative QM/MM and QMCF MD simulation study of weakly hydrated ions SS Azam, TS Hofer, BR Randolf, BM Rode The Journal of Physical Chemistry A 113 (9), 1827-1834, 2009 | 107 | 2009 |
| 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 … TS Hofer, PH Hünenberger The Journal of chemical physics 148 (22), 2018 | 89 | 2018 |
| Ab initio quantum mechanical charge field molecular dynamics: a nonparametrized first-principle approach to liquids and solutions TS Hofer, AB Pribil, BR Randolf, BM Rode Adv. Quantum Chem 59 (C), 213-246, 2010 | 83 | 2010 |
| Structure and dynamics of phosphate ion in aqueous solution: an ab initio QMCF MD study AB Pribil, TS Hofer, BR Randolf, BM Rode Journal of computational chemistry 29 (14), 2330-2334, 2008 | 83 | 2008 |
| An extended ab initio QM/MM MD approach to structure and dynamics of Zn (II) in aqueous solution MQ Fatmi, TS Hofer, BR Randolf, BM Rode The Journal of chemical physics 123 (5), 2005 | 83 | 2005 |
| How to access structure and dynamics of solutions: The capabilities of computational methods (Special Topic Article) BM Rode, TS Hofer Pure and applied chemistry 78 (3), 525-539, 2006 | 77 | 2006 |
| Synthesis, characterization, antioxidant and selective xanthine oxidase inhibitory studies of transition metal complexes of novel amino acid bearing Schiff base ligand M Ikram, S Rehman, A Khan, RJ Baker, TS Hofer, F Subhan, M Qayum, ... Inorganica Chimica Acta 428, 117-126, 2015 | 64* | 2015 |
| Structure and dynamics of solvated Sn (II) in aqueous solution: An ab initio QM/MM MD approach TS Hofer, AB Pribil, BR Randolf, BM Rode Journal of the American Chemical Society 127 (41), 14231-14238, 2005 | 62 | 2005 |
| Exploiting the capabilities of quantum chemical simulations to characterise the hydration of molecular compounds AKH Weiss, TS Hofer RSC advances 3 (6), 1606-1635, 2013 | 59 | 2013 |
| The solvation structure of Pb(II) in dilute aqueous solution: An ab initio quantum mechanical/molecular mechanical molecular dynamics approach TS Hofer, BM Rode The Journal of chemical physics 121 (13), 6406-6411, 2004 | 59 | 2004 |
| Simulations of liquids and solutions based on quantum mechanical forces TS Hofer, BM Rode, AB Pribil, BR Randolf Advances in inorganic chemistry 62, 143-175, 2010 | 58 | 2010 |
| Structure and dynamics of the hydrated palladium (II) ion in aqueous solution A QMCF MD simulation and EXAFS spectroscopic study TS Hofer, BR Randolf, SAA Shah, BM Rode, I Persson Chemical Physics Letters 445 (4-6), 193-197, 2007 | 57 | 2007 |
| Sr (II) in water: a labile hydrate with a highly mobile structure TS Hofer, BR Randolf, BM Rode The Journal of Physical Chemistry B 110 (41), 20409-20417, 2006 | 56 | 2006 |
| 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 TS Hofer, BR Randolf, BM Rode Physical Chemistry Chemical Physics 7 (7), 1382-1387, 2005 | 56 | 2005 |
| Hydration of highly charged ions TS Hofer, AKH Weiss, BR Randolf, BM Rode Chemical Physics Letters 512 (4-6), 139-145, 2011 | 55 | 2011 |
| Structure and Dynamics of the U4+ Ion in Aqueous Solution: An ab Initio Quantum Mechanical Charge Field Molecular Dynamics Study RJ Frick, AB Pribil, TS Hofer, BR Randolf, A Bhattacharjee, BM Rode Inorganic chemistry 48 (9), 3993-4002, 2009 | 54 | 2009 |