Theses
- T. Lankau
A Computational Analysis of Hydrogen-Bonded Networks
Habilitation thesis - Hamburg 2004
→ Download the habilitation thesis from my drop box. - T. Lankau
A Computational Analysis of the Platinum-Water-Vacuum Interface
PhD thesis - Hamburg 2000
→ Download the phd thesis from the server of the University Hamburg. - T. Lankau
'Simulated Annealing' zur Auswertung von Mößbauerspekren mit verteilten Parametern
Diploma thesis - Hamburg 1994
Paper
Peer reviewed papers
- Timm Lankau, Chin-Hui Yu
Computational Evidence for Homonuclear GeIGeI Dative Bonds
J. Phys. Chem. A 124 (2020) 3795 - 3804
→ doi: 10.1021/acs.jpca.9b11665 - Pei-Kang Tsou, Yen-Chun Lee, Timm Lankau, Minoru Isobe, Chin-Hui Yu
Substituent effects in the Nicholas epimerization of glycosides
J. Phys. Org. Chem. (2018) 31:e3780
→ doi: 10.1002/poc.3780 - Timm Lankau, Tzu Nung Kuo, Chin-Hui Yu
Computational Study of the Degradation of S-Adenosyl Methionine in Water
J. Phys. Chem. A 121 (2017) 505 - 514
→ doi: 10.1021/acs.jpca.6b09639 - Timm Lankau, Chin-Hui Yu
Intermediate oxiranes in the base-catalyzed depolymerisation of lignin
Green Chem. 18 (2016) 1590 - 1596
→ doi: 10.1039/C5GC02192H - Timm Lankau, Chin-Hui Yu
Solvent effects on the intramolecular conversion of trimethylsulfonium chloride to dimethyl sulfide and methyl chloride
Phys. Chem. Chem. Phys. 16 (2014) 26658 - 26671
→ doi: 10.1039/C4CP03965C - Gou-Tao Huang, Timm Lankau, Chin-Hui Yu
A computational study of the activation of allenoates by Lewis bases and the reactivity of intermediate adducts
Org. Biomol. Chem. 12 (2014) 7297 - 7309
→ doi: 10.1039/C4OB01177E - Gou-Tao Huang, Timm Lankau, Chin-Hui Yu
A Computational Study: Reactivity Difference between Phosphine- and Amine-Catalyzed Cycloadditions of Allenoates and Enones
J. Org. Chem. 79 (2014) 1700 - 1711
→ doi: 10.1021/jo402609v - Sheng-Che Yang, Timm Lankau, Chin-Hui Yu
A theoretical study of the nornicotine-catalyzed Mannich reaction in wet solvents and water
Green Chem. 16 (2014) 3999 - 4008
→ doi: 10.1039/C4GC01021C - Timm Lankau, Chin-Hui Yu
A constrained reduced-dimensionality search algorithm to follow chemical reactions on potential energy surfaces
J. Chem. Phys. 138 (2013) 214102 - 214112
→ doi: 10.1063/1.4807743 - Ka-Un Lao, Pei-Kang Tsou, Timm Lankau, Chin-Hui Yu
A computational study of organic polyradicals stabilized by chromium atoms
Phys. Chem. Chem. Phys. 14 (2012) 138 - 147
→ doi: 10.1039/C1CP20792J - Ka-Un Lao, Timm Lankau, Teng-I Fang, Jian-Wei Zou, Chin-Hui Yu
Interstitial water and the formation of low barrier hydrogen bonds: A computational model study
International Journal of Quantum Chemistry 112 (2012) 1460 - 1472
→ doi: 10.1002/qua.23140 - Timm Lankau, Chin-Hui Yu
A quantum description of the proton movement in an idealized NHN+ bridge
Phys. Chem. Chem. Phys. 13 (2011) 12758 - 12769
→ doi: 10.1039/c0cp02172e - T. Lankau, C.H. Yu
Turning Low Barrier Hydrogen Bonds On and Off
J. Chin. Chem. Soc. 57 (2010) 671 - 676
→ doi: 10.1002/jccs.201000093 (Please try google, if the doi server does not work.) - T. Lankau, C.H. Yu
A Model Study of the Efficiency of the Asp-His-Ser Triad
J. Comp. Chem. 31 (2010) 1853 - 1859
→ doi: 10.1002/jcc.21470 - T. Lankau, C.-H. Yu
The NHN+ hydrogen bridge between 3,5-dihydro-1H-imidazole and various amines
Int. J. Quant. Chem. 109 (2009) 2286 - 2296
→ doi: 10.1002/qua.22159 - T. Lankau, C.-H. Yu
A Multi-Center Energy Analysis of the Tunable Proton Affinity of Hydrogen Bonded Cluster Ions
J. Chin. Chem. Soc. 56 (2009) 80 - 88
→ doi: 10.1002/jccs.200900012 (Please try google, if the doi server does not work.) - T. Lankau, Y.-C. Wu, J.-W. Zou and C.-H. Yu
The Cooperativity between Hydrogen and Halogen Bonds
J. Theo. Comp. Chem. 7 (2008) 13 - 35
→ doi: 10.1142/S0219633608003563 - O. Konrad, T. Lankau
Hydrophobic Solvation: Aqueous Methane Solutions
J. Chem. Educ. 84 (2007) 275 - 278
J. Chem. Educ. 85 (2008) 918 (response to T.P. Silverstein, ibid 917)
→ doi: 10.1021/ed084p864 - T. Lankau, C.H. Yu
The Relationship Between the Bond Length and the Difference in Proton Affinities for the Observation of Heteronuclear Low Barrier Hydrogen Bonds
Chem. Phys. Lett. 433 (2007) 275 - 278
→ doi: 10.1016/j.cplett.2006.11.062 - T. Lankau, C.H. Yu
Correlated Proton Motion in Hydrogen Bonded Systems: Tuning Proton Affinities
Phys. Chem. Chem. Phys. 9 (2007) 299 - 310
→ doi: 10.1039/b612945e - H. Henschel, T. Krämer, T. Lankau
(H2O)10 and (H2O)12 on a Virtual Metal Surface: The Growth of Ice
Langmuir 22 (2006) 10942 - 10950
→ doi: 10.1021/la0603471 - T. Lankau, C.H. Yu
The relationship between the energy of activation for the proton-movement and the difference in proton affinities of bonded partners in double well hydrogen bonds
Chem. Phys. Lett. 424 (2006) 264-267
→ doi: 10.1016/j.cplett.2006.04.067 - O. Konrad, T. Lankau
Solubility of Methane in Water: The Significance of the Methane-Water-Interaction Potential
J. Phys. Chem. B 109 (2005) 23596 - 23604
→ doi: 10.1021/jp0464977 - I. A. Ahmad, S. L. Birkby, C. A. Bullen, P. D. Groves, T. Lankau, W.H. Lee, H. Maskill, P. C. Miatt, I. D. Menneer, K. Shaw
Hydrolysis of 2-(p-nitrophenoxy)tetrahydropyran: Solvent and α-deuterium secondary kinetic isotope effects and relationships with the solvolysis of simple secondary alkyl arenesulfonates and the enzyme-catalyzed hydrolysis of glycosides
J. Phys. Org. Chem. 17 (2004) 560 - 566
→ doi: 10.1002/poc.803 - E. Kühl, T. Lankau
Symmetry in basic physical laws
Annals of the New York Academy of Science - Chemical Explanation
Ann. N.Y. Acad. Sci. 998 (2003) 203 - 208
→ doi: 10.1111/j.1749-6632.2003.tb06099.x - G. Job, T. Lankau
How harmfull is the first law?
Annals of the New York Academy of Science - Chemical Explanation
Ann. N.Y. Acad. Sci. 998 (2003) 171 - 181
→ doi: 10.1111/j.1749-6632.2003.tb06096.x - O. Konrad, T. Lankau
(H2O)3 on a Virtual Metal Surface: The Growth of the Water Bilayer
Chem. Phys. Lett. 359 (2002) 35 - 40
→ doi: 10.1016/S0009-2614(02)00653-X - T. Lankau
(H2O)6 on a Virtual Metal Surface: Many-Body Effects in the Bilayer-Structure
J. Phys. Chem. A 106 (2002) 6154 - 6160
→ doi: 10.1021/jp014206d - T. Lankau, I. L. Cooper
(H2O)6 on a Virtual Metal Surface: Testing the Surface Ice Rules
J. Phys. Chem. A 105 (2001) 4084 - 4095
→ doi: 10.1021/jp0035986 - T. Lankau, I. L. Cooper, K. Nagorny
Influence of Cooperative Effects on the Formation of Water Trimers on Pt(111)
Langmuir 15 (1999) 7308 - 7315
→ doi: 10.1021/la9902587 - T. Lankau, S. Bieber, K. Nagorny
A Heuristic Approach to the Analysis of Mößbauer-Spectra: The 'Simulated Annealing' Algorithm
Berichte der Bunsengesellschaft 102 (1998) 775 - 779
→ doi: 10.1002/bbpc.19981020511
Without a peer review process
- G. Job, O. Konrad, T. Lankau
Phänomenologie der Entropie
DPG Frühjahrstagungen 2003, Augsburg, 19. - 21. März 2003 conference procedings on CD ROM
A correction to this paper by O. Konrad, E. Kühl and T. Lankau has been published on the 2005 CD ROM
→ Download the corrected paper here.
Poster
- T. Lankau and C.-H. Yu
Molecular Dynamics Study of Lignin Degradation under High Pressure and Temperature (updated version)
Atoms, Molecules and Materials in Extreme Environments (AMMEE), 04.06. to 06.06.2018, Oslo, Norway - T. Lankau, C.-H. Yu
Molecular Dynamics Study of Lignin Degradation under High Pressure and Temperature
The 11th Congress of the World Association of Theoretical and Computational Chemists (WATOC 2017), Aug. 2017, Munich, Germany - T. Lankau and C.-H. Yu
Molecular Dynamics Study of Lignin Degradation under High Pressure and Temperature
International Symposium on Green Chemistry (ISGC), 16.05. to 19.05.2017, La Rochelle, France - Y.-C. Wu, T. Lankau and C.-H. Yu
A DFT study of the BCC catalyzed Ring Opening Reaction with Epoxides during the BCD of Lignin
(last minute submission)
International Symposium on Green Chemistry (ISGC), 16.05. to 19.05.2017, La Rochelle, France - T. Lankau and C.-H. Yu
Hydrogen Bonding in Hydrolysis Reactions
The conference on Theory and Applications of Computational Chemistry (TACC 2016), 28.08 to 02.09.2016, Seatle, USA - T. Lankau and C.-H. Yu
Implementation of the constrained reduced dimensionality (CRD) algorithm
QSCP XIX, November 2014, Taipei, Taiwan - T. Lankau and C.-H. Yu
Solvent Effects on the Intramolecular Conversion: (CH3)3SCl → (CH3)2S + CH3Cl
Bunsentagung, May 2014, Hamburg, Germany - T. Lankau and C.-H. Yu
A Constrained Reduced-Dimensionality Search Algorithm to Find Chemical Reaction Pathways and Mechanisms
The XVIII International Workshop on Quantum Systems in Chemistry, Physics, and Biology, December 2013, Paraty, Rio de Janeiro, Brazil - T. Lankau and C.-H. Yu
A Constrained Reduced-Dimensionality Search Algorithm to Follow Chemical Reactions on Potential Energy Surfaces
The 15th International Conference on Density Functional Theory and its Applications, September 2013, Durham, UK - G.T. Huang, T. Lankau and C.-H. Yu
A Computational Study: Difference of Reactivity Between Phosphine- and Amine-Catalyzed Cycloadditions of Allenoates and Enones
The 6th Worldwide Chinese Theoretical and Computational Chemistry Conference, June 2013, Tamsui, Taiwan - S.C. Yang, T. Lankau and C.-H. Yu
A Theoretical Study of the Nornicotine-Catalyzed Mannich Reaction in Wet Solvents and Water
The 6th Worldwide Chinese Theoretical and Computational Chemistry Conference, June 2013, Tamsui, Taiwan - T. Lankau and C.-H. Yu
Solvent Effects on the Intramolecular Conversion of Trimethylsulfonium Chloride to Dimethylsulfide and Methylchloride
The 6th Worldwide Chinese Theoretical and Computational Chemistry Conference, June 2013, Tamsui, Taiwan - T. Lankau and C.H. Yu
Solvation Effects in Ionic Nucleophilic Substituion Reactions
ICPOC 21: 21st IUPAC International Conference on Physical Organic Chemistry, Durham, 9 to 13 September 2012, Poster P82 - T. Lankau and C.-H. Yu
Solvation Effects In Ionic $S_N$ Reactions
The conference on Theory and Applications of Computational Chemistry, September 2012, Pavia, Italy - G.T. Huang, T. Lankau and C.H. Yu
A Computational Investigation of the Synthesis of Diazafulvene and Azafulvene by the Oxidation of Pb(OAc)4
The 4th Cross-Strait Theoretical and Computational Chemistry Conference (CTCC-4)
Kinmen, 10. - 14. Jan. 2011 - T. Lankau and C.H. Yu
Possible overtone observation in a NHN+ hydrogen bridge
The 4th Cross-Strait Theoretical and Computational Chemistry Conference (CTCC-4)
Kinmen, 10. - 14. Jan. 2011 - T. Lankau and C.H. Yu
On the effectiveness of the Asp-His dyad in protease systems
13th International Congress of Quantum Chemistry
Helsinki, 22. - 25. June 2009 - T. Lankau and C.-H. Yu
The Minimum Bond Length Problem in LBHB Formation
KAIST-NTHU 2008 Junior Chemists Workshop
Danjeon, 31. Jan. - 1. Feb. 2008 - T. Lankau and C.-H. Yu
The Hydrogen Bond between Imidazole and Acetic Acid
Joint Symposium ob Computational Chemistry
Hanoi, 21. - 22. Dec. 2007 - G.T. Huang, T. Lankau and C.H. Yu
A Theoretical Study of 5-Methyl-1H-imidazole with Highly Charged Metal Ions and Acetate Ion
Annual Chinese Chemical Society & ICCT 2007 Joint Conference
Hsinchu, 14. - 16. Dec. 2007 - G.-T. Huang, Y.-C. Wang, T. Lankau and C.-H. Yu
The Interaction of Main Group Ions with the [MimH-Ac]- Ion
DFT 2007, Amsterdam
26. - 30. Aug. 2007 - T. Lankau and C.-H. Yu
Turning LBHBs on and off
Joint Symposium on Chemical Kinetics and Renewable Energy: from Gas Phase to Condensed Phase
Hsinchu, 5. - 9. June 2007 - T.I. Fang, T. Lankau and C.H. Yu
A Theoretical Study of Low Barrier Hydrogen Bonds (LBHBs) in Neutral Clusters
Joint Symposium on Chemical Kinetics and Renewable Energy: from Gas Phase to Condensed Phase
Hsinchu, 5. - 9. June 2007 - Y.C. Wang, T. Lankau and C.H. Yu
The Effect of Metal Ions on Hydrogen Bonded Systems
Joint Symposium on Chemical Kinetics and Renewable Energy: from Gas Phase to Condensed Phase
Hsinchu, 5. - 9. June 2007 - T. Lankau and C.-H. Yu
Tunable Hydrogen Bonds: Multi-center Effects
Molecular Quantum Mechanics -- Analytic Gradients and Beyond
Budapest, 29. May - 3. June 2007 - Timm Lankau, Chin-Hui Yu
Tunable Hydrogen Bonds and LBHBs
ECCC11
→ Go directly to our ECCC11 presentation (Web page) - Timm Lankau, Chin-Hui Yu
The formation of heteronuclear LBHBs
Trends in Chemical Dynamics (TCD) 2006
Chiao-Hsi, 10. - 15. December 2006, poster 58 - Chin-Hui Yu, Yu-Chung Wu, Timm Lankau
Micro-solvation effects in low barrier hydrogen bonds
XI-th European Workshop on Quantum Systems in Chemistry and Physics (QSCP-11)
St. Petersburg, 20. - 25. August 2006, 2nd poster section - Timm Lankau, Chin-Hui Yu
Tunable Hydrogen Bonds and Intrinsic H+ Transfer Reactions
ICQC 2006
Kyoto, 21. - 26. May 2006, Poster A055 - O. Konrad, T. Lankau
Überprüfung der Anwendbarkeit von Mischungsregeln auf nicht-bindende Wechselwirkungen
Bunsentagung 2004
Dresden, 20. - 22. May 2004, Poster P55 - O. Konrad, T. Lankau
Thermodynamische Simulationsexperimente
Bunsentagung 2004
Dresden, 20. - 22. May 2004, Poster P130
Thermodynamics in Action - An interactive, web-based lecture on entropy
ECCC9
http://eccc9.cooper.edu, 1. March - 1. April 2003
Eduard Job Stiftung für Thermo- und Stoffdynamik
Bunsentagung 2004, Dresden, 20. - 22. May 2004, Poster P128
Bunsentagung 2003, Kiel, 29. - 31. May 2003, Poster P124
Mehrzentrenenergien in CH4@(H2O)20
Bunsentagung 2003
Kiel, 29. - 31. May 2003, Poster P52
Sind gute moleküldynamische Ergebnisse eine Frage des Glücks?
Bunsentagung 2003
Kiel, 29. - 31. May 2003, Poster P51
Teaching Thermodynamics - A New Concept
Thermodynamics 2003
Camebridge, 9. - 11. April 2003, Poster P124
A Novel Approach to the Solvation of Methan in Water
ICCT 2002
Rostock, 28. Juli - 2. August 2002, Poster S2P-12
Eduard Job Stiftung für Thermo- und Stoffdynamik
Bunsentagung 2002, Potsdam, 9. - 11. May 2002, Poster 138
ICCT 2002, Rostock, 28. July - 2. August 2002, Poster ETP-9
ISPC 2002, Washington, 4. - 8. August 2002
DPG Frühjahrstagungen 2003, Augsburg, 19. - 21. March 2003, Poster DD 13.15
(H2O)3 auf einer virtuellen Metalloberfläche: Das Wachstum des Bilayers.
Bunsentagung 2002
Potsdam, 9. - 11. May 2002, Poster 56
Die Bildung von Wasserclustern auf Platinoberflächen
Bunsentagung 2001
Stuttgart, 24. - 26. May 2001; Poster 78
Cooperative Kräfte im Wasserhexamer unter Oberflächenbedingungen
Bunsentagung 2001
Stuttgart, 24. - 26. May 2001; Poster 79
Wasserhexamere auf einer virtuellen Oberfläche
Bunsentagung 2000
Würzburg, 1. - 3. June 2000, Poster P99
Wunderkerzenschlacke? Mößbauerspektroskopie im Alltag
Bunsentagung 2000
Würzburg, 1. - 3. June 2000, Poster P67
Vergleich von Pt5-H2O mit Pt9-H2O
Bunsentagung 1999
Dortmund, 13. - 15. May 1999, Poster P197
Flache Wasserhexamere: Das gesuchte Bindeglied im System Metall-Wasser?
Bunsentagung 1999
Dortmund, 13. - 15. May 1999, Poster P105
Wassercluster auf Pt(111)-Oberflächen
Bunsentagung 1998
Münster, 21. - 23. May 1998, Poster P131
Einelektronen-Pseudopotentiale zur Beschreibung von Pt5-H2O
Bunsentagung 1998
Münster, 21. - 23. May 1998, Poster P132
Quantum Chemistry of the Water Platinum Interaction
WATOC / Model(l)ing 97
Erlangen 2. - 5. September 1997, Poster P50
Platin-Wasser-Wechselwirkungen / ein Anfang
Bunsentagung 1997
Darmstadt 8. - 10. May 1997, Poster P160
Ein neues Wasser-Wasser-Wechselwirkungspotential
Bunsentagung 1997
Darmstadt 8. - 10. May 1997, Poster P158
Quantenmechanik der Wasser-Wasser-Wechselwirkung
Bunsentagung 1997
Darmstadt 8. - 10. May 1997, Poster P159
Simulated Annealing: A new way to analyse Mößbauer-Spectra
ICAME-95
Rimini, 10. - 19. September 1995, Poster P13-44