Thomas Hofer
Thomas Hofer
Email yang diverifikasi di uibk.ac.at - Beranda
Judul
Dikutip oleh
Dikutip oleh
Tahun
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
2682004
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 (2), 77-85, 2006
1812006
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
1792005
“Structure Breaking” Effect of Hydrated Cs+
CF Schwenk, TS Hofer, BM Rode
The Journal of Physical Chemistry A 108 (9), 1509-1514, 2004
1052004
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
862009
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
732006
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), 054514, 2005
722005
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, 213-246, 2010
712010
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
702008
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
582005
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
562004
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), 222814, 2018
542018
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
532005
Hydration of highly charged ions
TS Hofer, AKH Weiss, BR Randolf, BM Rode
Chemical physics letters 512 (4-6), 139-145, 2011
512011
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
512010
Structure‐breaking effects of solvated Rb (I) in dilute aqueous solution—An ab initio QM/MM MD approach
TS Hofer, BR Randolf, BM Rode
Journal of computational chemistry 26 (9), 949-956, 2005
512005
Structure and dynamics of solvated Ba (II) in dilute aqueous solution–an ab initio QM/MM MD approach
TS Hofer, BM Rode, BR Randolf
Chemical physics 312 (1-3), 81-88, 2005
512005
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
502009
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
502006
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
482013
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