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ORCIDBernd M. Rode
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2010 – 2019
- 2011
[j19]Syed Tarique Moin, Thomas S. Hofer
, Bernhard R. Randolf, Bernd M. Rode:
Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study. J. Comput. Chem. 32(5): 886-892 (2011)- 2010
- [j18]Viwat Vchirawongkwin, Andreas B. Pribil, Bernd M. Rode:
Ab Initio quantum mechanical charge field study of hydrated bicarbonate ion: Structural and dynamical properties. J. Comput. Chem. 31(2): 249-257 (2010) - [j17]Syed Sikander Azam, Len Herald V. Lim, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode:
Hydrated germanium (II): Irregular structural and dynamical properties revealed by a quantum mechanical charge field molecular dynamics study. J. Comput. Chem. 31(2): 278-285 (2010) - [j16]Len Herald V. Lim, Andreas B. Pribil, Andreas E. Ellmerer, Bernhard R. Randolf, Bernd M. Rode:
Temperature dependence of structure and dynamics of the hydrated Ca2+ ion according to ab initio quantum mechanical charge field and classical molecular dynamics. J. Comput. Chem. 31(6): 1195-1200 (2010) - [j15]Chinapong Kritayakornupong, Viwat Vchirawongkwin, Bernd M. Rode:
An ab initio quantum mechanical charge field molecular dynamics simulation of a dilute aqueous HCl solution. J. Comput. Chem. 31(8): 1785-1792 (2010)
2000 – 2009
- 2008
- [j14]Andreas B. Pribil, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode:
Structure and dynamics of phosphate ion in aqueous solution: An ab initio QMCF MD study. J. Comput. Chem. 29(14): 2330-2334 (2008) - 2007
- [j13]Viwat Vchirawongkwin, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode:
Tl(I)-the strongest structure-breaking metal ion in water? A quantum mechanical/molecular mechanical simulation study. J. Comput. Chem. 28(6): 1006-1016 (2007) - [j12]Viwat Vchirawongkwin, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode:
Quantum mechanical/molecular mechanical simulations of the Tl(III) ion in water. J. Comput. Chem. 28(6): 1057-1067 (2007) - [j11]M. Qaiser Fatmi, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode:
Quantum mechanical charge field molecular dynamics simulation of the TiO2+ ion in aqueous solution. J. Comput. Chem. 28(10): 1704-1710 (2007) - 2005
- [j10]Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode:
Structure-breaking effects of solvated Rb(I) in dilute aqueous solution - An ab initio QM/MM MD approach. J. Comput. Chem. 26(9): 949-956 (2005) - 2004
- [j9]Thomas S. Hofer, Hung T. Tran, Christian F. Schwenk, Bernd M. Rode:
Characterization of dynamics and reactivities of solvated ions by ab initio simulations. J. Comput. Chem. 25(2): 211-217 (2004) - [j8]Chinapong Kritayakornupong, Kristof Plankensteiner, Bernd M. Rode:
Structure and dynamics of the Cr(III) ion in aqueous solution: Ab initio QM/MM molecular dynamics simulation. J. Comput. Chem. 25(13): 1576-1583 (2004) - 2003
- [j7]Hannes H. Loeffler, Bernd M. Rode:
Many-body effects on structure and dynamics of aqueous ionic solutions- Erratum. J. Comput. Chem. 24(13): 1688 (2003) - 2001
- [j6]Hannes H. Loeffler, Christoph A. Sotriffer, Rudolf H. Winger, Klaus R. Liedl, Bernd M. Rode:
Calculation of sequence-dependent free energies of hydration of dipeptides formed by alanine and glycine. J. Comput. Chem. 22(8): 846-860 (2001)
1990 – 1999
- 1999
- [j5]Raimundo Gargallo, Christoph A. Sotriffer, Klaus R. Liedl, Bernd M. Rode:
Application of multivariate data analysis methods to Comparative Molecular Field Analysis (CoMFA) data: Proton affinities and pKa prediction for nucleic acids components. J. Comput. Aided Mol. Des. 13(6): 611-623 (1999) - 1998
- [j4]Somsak Tonmunphean, Sirirat Kokpol, Vudhichai Parasuk, Peter Wolschann, Rudolf H. Winger, Klaus R. Liedl, Bernd M. Rode:
Comparative molecular field analysis of artemisinin derivatives: Ab initio versus semiempirical optimized structures. J. Comput. Aided Mol. Des. 12(4): 397-409 (1998) - 1996
- [j3]Christoph A. Sotriffer, Rudolf H. Winger, Klaus R. Liedl, Bernd M. Rode, Janos M. Varga:
Comparative docking studies on ligand binding to the multispecific antibodies IgE-La2 and IgE-Lb4. J. Comput. Aided Mol. Des. 10(4): 305-320 (1996) - [j2]Teerakiat Kerdcharoen, Klaus R. Liedl, Bernd M. Rode:
Bidirectional molecular dynamics: Interpretation in terms of a modern formulation of classical mechanics. J. Comput. Chem. 17(13): 1564-1570 (1996) - [j1]Vu Nguyen-Cong, Bernd M. Rode:
Quantum Pharmacological Analysis of Structure-Activity Relationships for Mefloquine Antimalarial Drugs Using Optimal Transformations. J. Chem. Inf. Comput. Sci. 36(1): 114-117 (1996)
Coauthor Index
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