Publications

1. Toomas Tamm and Mati Karelson
Quantum-Chemical Investigation of the Reaction Field Effects on the Polar Resonance in Disubstituted Ethylenes.
Organic Reactivity (Tartu), 26, 211-230 (1989).


2. Mati M. Karelson, Thomas Tamm, Alan R. Katritzky, Stephen J. Cato and Michael C. Zerner
M.O. Calculations Applicable to Condensed Phases: The Combination of Self-Consistent Reaction Field Theory with Semi-Empirical Quantum-Chemical Methods.
Tetrahedron Computer Methodology, 2, 295-304 (1989).


3. Mati Karelson, Toomas Tamm, Alan R. Katritzky, Miroslaw Szafran and Michael C. Zerner
Reaction Field Effects on the Electronic Structure of Carbon Radical and Ionic Centres.
International Journal of Quantum Chemistry, 37, 1-13 (1990).


4. Toomas Tamm and Mati Karelson
Electronic and Solvent Effects in Disubstituted Benzenes: a Quantum-Chemical Investigation.
Proceedings of Estonian Academy of Sciences: Chemistry, 40, 122-128 (1991).


5. Kari Tuppurainen, Simo Lötjönen, Reino Laatikainen, Terttu Vartiainen, Uko Maran, Marek Strandberg and Toomas Tamm
About the mutagenicity of chlorine-substituted furanones and halopropenals.
A QSAR study using molecular orbital indexes.
Mutation Research, 247, 97-102 (1991).


6. Mati Karelson, Toomas Tamm and Michael C. Zerner
Multicavity Reaction Field Method for the Solvent Effect Description in Flexible Molecular Systems.
Journal of Physical Chemistry, 97, 11901-11907 (1993).


7. Geerd H. F. Diercksen, Mati Karelson, Toomas Tamm and Michael C. Zerner
Multicavity SCRF Calculation of Ion Hydration Energies.
International Journal of Quantum Chemistry, Symp 28, 339-348 (1994).


8. Mati Karelson, Kalevi Pihlaja, Toomas Tamm, Asko Uri and Michael C. Zerner
UV/Visible Spectra of Nitrosubstituted Porphyrins.
Journal of Photochemistry and Photobiology. A. Chemistry, 85, 119-126 (1995).


9. R. Andrew McGill, Jane K. Rice, A. P. Baronavski, J. C. Owrutsky, Alfred H. Lowrey, Krassimir K. Stavrev, Toomas Tamm and Michael C. Zerner
Using Theoretical Descriptors to Model Solvent Effects in the Isomerization of cis-Stilbene.
International Journal of Quantum Chemistry, Symp 30, 1595-1606 (1996).


10. Krassimir K. Stavrev, Toomas Tamm and Michael C. Zerner
Comparison of Theoretical Models of Solvation.
International Journal of Quantum Chemistry, Symp 30, 1585-1594 (1996).


11. Alan R. Katritzky, Petia A. Shipkova, Ming Qi, Daniel Nichols, Richard D. Burton, Clifford H. Watson, John R. Eyler, Toomas Tamm, Mati Karelson and Michael C. Zerner
Study of Radical Merostabilization by Electrospray FTICR/MS.
Journal of the American Chemical Society, 118, 11905-11911 (1996).


12. Pekka Pyykkö and Toomas Tamm
Calculated Structures of MO22+, MN2, and MP2 (M=Mo,W)
Journal of Physical Chemistry A, 101, 8107-8114 (1997).


13. Pekka Pyykkö and Toomas Tamm
Can Triple Bonds Exist between Gold and Main-group Elements?
Theoretical Chemistry Accounts, 99, 113-115 (1998).


14. Hubert Schmidbaur, Michael Schmidt, Annette Schier, Jürgen Riede, Toomas Tamm and Pekka Pyykkö
Identification and Structural Characterization of the Predominant Species Present in Alkaline Hydroxyberyllate Solutions.
Journal of the American Chemical Society, 120, 2967-2968 (1998).


15. Pekka Pyykkö and Toomas Tamm
Theory of the d10-d10 Closed-Shell Attraction. 4. X(AuL)nm+ Centered Systems.
Organometallics, 17, 4842-4852 (1998).


16. Pekka Pyykkö, Michal Straka, Toomas Tamm
Calculations on Indium and Thallium Cyclopentadienyls. Metal-Metal Interactions and Possible New Species.
Physical Chemistry and Chemical Physics, 3441-3444 (1999).


17. Toomas Tamm and Pekka Pyykkö
Structure and Stability of Gold-Substituted Diborane, Boranes, and Borohydride Ions.
Theoretical Chemistry Accounts, 103, 399-408 (2000).


18. Pekka Pyykkö and Toomas Tamm
Calculations for XeOn (n=2---4): Could the Xenon Dioxide Molecule Exist?
Journal of Physical Chemistry A, 104, 3826-3828 (2000).


19. Merle Uudsemaa and Toomas Tamm
Calculations of hydrated titanium ion complexes: structure and influence of the first two coordination spheres.
Chemical Physics Letters, 342, 667-672 (2001).
DOI: 10.1016/S0009-2614(01)00617-0


20. Toomas Tamm and Pekka Pyykkö
Possible high-pressure structures of sulphur trioxide.
Chemical Communications, 336-337 (2002).
DOI: 10.1039/b107778c


21. Merle Uudsemaa and Toomas Tamm
Density-functional theory calculations of aqueous redox potentials of fourth-period transition metals.
Journal of Physical Chemistry A, 107, 9997-10003 (2003).
DOI: 10.1021/jp0362741


22. Merle Uudsemaa and Toomas Tamm
Calculation of hydration enthalpies of aqueous transition metal cations using two coordination shells and central ion substitution.
Chemical Physics Letters, 400, 54-58 (2004).
DOI: 10.1016/j.cplett.2004.10.082


23. Toomas Tamm and Merike Peld
Computational study of cation substitutions in apatites.
Journal of Solid State Chemistry, 179, 1580-1586 (2006).
DOI: 10.1016/j.jssc.2006.02.012


24. Mohamed Ghazzali, Morsy A.M. Abu-Youssef, Krister Larsson, Örjan Hansson, Adel Amer, Toomas Tamm, Lars Öhrström
Synthesis, EPR and DFT calculations of rare Ag(II)porphyrins and the crystal structure of [Zn(II)tetrakis(4-bromo-2-thiophene)porphyrin].
Inorganic Chemistry Communications, 11, 1019-1022 (2008).
DOI: 10.1016/j.inoche.2008.05.020


25. Merle Uudsemaa, Marju Laars, Kadri Kriis, Toomas Tamm, Margus Lopp, Tõnis Kanger
Influence of protonation upon the conformations of bipiperidine, bimorpholine, and their derivatives.
Chemical Physics Letters, 471, 92-96 (2009).
DOI: 10.1016/j.cplett.2009.02.027


26. Marju Laars, Kerti Ausmees, Merle Uudsemaa, Toomas Tamm, Tõnis Kanger, Margus Lopp
Enantioselective Organocatalytic Michael Addition of Aldehydes to β-Nitrostyrenes.
Journal of Organic Chemistry, 74, 3772-3775 (2009).
DOI: 10.1021/jo900322h


27. Priit Ahte, Peep Palumaa, Toomas Tamm
Stability and Conformation of Polycopper-Thiolate Clusters Studied by Density Functional Approach.
Journal of Physical Chemistry A, 113, 9157-9164 (2009).
DOI: 10.1021/jp8114644


28. Merle Uudsemaa, Tõnis Kanger, Margus Lopp, Toomas Tamm
pKa calculation for monoprotonated bipiperidine, bimorpholine and their derivatives in H2O and MeCN.
Chemical Physics Letters, 485, 83-86 (2010).
DOI:
10.1016/j.cplett.2009.12.006


29. Lise-Lotte Gundersen, Carl Henrik Görbitz, Liina Neier, Heidi Roggen, Toomas Tamm
Calculated tautomeric equilibria and X-ray structures of 2-substituted N-methoxy-9-methyl-9H-purin-6-amines.
Theoretical Chemistry Accounts, 129, 349-358 (2011).
DOI: 10.1007/s00214-010-0850-3


30. Heidi Roggen, Lars Bohlin, Robert Burman, Colin Charnock, Jenny Felth, Carl Henrik Görbitz, Rolf Larsson, Toomas Tamm, Lise-Lotte Gundersen
Synthesis and Biological Activity of 2-Substituted Agelasine Analogs and Structure and Reactivity of Synthetic Intermediates.
Pure and Applied Chemistry, 83, 645-653 (2011).
DOI: 10.1351/PAC-CON-10-09-25


31. Riina Aav, Tõnis Pehk, Sven Tamp, Toomas Tamm, Marina Kudrjašova, Omar Parve, Margus Lopp
Theoretical prediction and assignment of vicinal 1H-1H coupling constants of diastereomeric 3-alkoxy-6,7-epoxy-2-oxabicyclo[3.3.0]octanes.
Magnetic Resonance in Chemistry, 49, 76-82 (2011).
DOI:
10.1002/mrc.2712


32.Sergei Žari, Tiiu Kailas, Marina Kudrjashova, Mario Öeren, Ivar Järving, Toomas Tamm, Margus Lopp, Tõnis Kanger
Organocatalytic asymmetric addition of malonates to unsaturated 1,4-diketones.
Beilstein Journal of Organic Chemistry, 8, 1452 - 1457 (2012).
DOI: 10.3762/bjoc.8.165



33.Irina Osadchuk, Tõnis Pehk, Anne Paju, Margus Lopp, Mario Öeren, Toomas Tamm
Isomers and conformers of complexes of Ti(OiPr)4 with cyclopentane-1,2-dione: NMR study and DFT calculations
International Journal of Quantum Chemistry, 114, 1012–1018 (2014)
DOI: 10.1002/qua.24619


34.Mario Öeren, Elena Shmatova, Toomas Tamm, Riina Aav
Computational and ion mobility MS study of (all-S)-cyclohexylhemicucurbit[6]uril structure and complexes
Physical Chemistry Chemical Physics, 16, 19198-19205 (2014)
DOI: 10.1039/c4cp02202e


Peer-reviewed Conference Publications

1. Merle Uudsemaa and Toomas Tamm
Inclusion of Additional Coordination Sphere into Cluster-Model Redox Potential Calculations.
AIP Conference Proceedings, 963/2, 495-499 (2007).
DOI: 10.1063/1.2836122


 2.Lembit Kommel, Toomas Tamm, Raido Metsvahi
Effects of New Superhard Phases Formation on Properties of Composite Processed by SHS.
Key Engineering Materials, 527, 137-142 (2013)
doi:10.4028/www.scientific.net/KEM.527.137



Conferences and Symposia

1. Toomas Tamm, Mati Karelson
"CI Calculations Applicable to Supermolecules in Condensed Phases" (oral presentation).
7th Nordic Symposium on Computer Simulations, Espoo, Finland, September 3-5 1993.


2. Mati Karelson, Michael Zerner, Toomas Tamm
"A Multi-Cavity SCRF Calculation of Ionic Hydration Energies" (poster).
34th Sanibel Symposium, Ponte Vedra Beach, Florida, USA, February 1994.


3. Toomas Tamm, Kalju Kahn and Mati Karelson
"Quantum-Chemical Modeling of the Menshutkin Reaction" (poster).
35th Sanibel Symposium, St. Augustine, Florida, USA, February 25 - March 4, 1995.


4. Krassimir K. Stavrev, Toomas Tamm and Michael C. Zerner
"Improved PCM-Type Model for the Description of Solvent Effects" (poster).
4th Conference on Current Trends in Computational Chemistry, Vicksburg, Mississippi, USA, November 3-4, 1995.


5. Krassimir K. Stavrev, Toomas Tamm and Michael C. Zerner
"Comparison of Theoretical Models of Solvation" (poster).
36th Sanibel Symposium, St. Augustine, Florida, USA, February 24 - March 2, 1996.


6. Toomas Tamm, Krassimir K. Stavrev, and Michael C. Zerner
"Comparison of Theoretical Models of Solvation" (oral presentation).
25th Southeastern Theoretical Chemistry Association Conference, Tallahassee, Florida, USA, May 23 - 25, 1996.


7. Pekka Pyykkö and Toomas Tamm
"Calculated Quasi-Relativistic Structures of MO22+, MN2, and MP2
(M=Mo,W)" (poster).
Relativistic Effects in Heavy-Element Chemistry and Physics, Granada, Spain, 8 - 13 March 1997.


8. Pekka Pyykkö and Toomas Tamm
"Three Sets of New Chemical Species" (poster).
38th Sanibel Symposium, St. Augustine, Florida, USA, February 21-27, 1998.


9. Toomas Tamm and Pekka Pyykkö
"Aurophilic Attraction in Centered Systems" (poster).
38th Sanibel Symposium, St. Augustine, Florida, USA, February 21-27, 1998.


10. Toomas Tamm and Pekka Pyykkö
"Structure and Stability of Gold-substituted Diborane, Boranes and Borohydride Ions" (poster).
5th World Congress of Theoretically Oriented Chemists, London, UK, August 1-6, 1999.


11. Toomas Tamm and Pekka Pyykkö
"Calculations for XeOn (n=2---4): Could the Xenon Dioxide Molecule Exist?" (poster).
The 25th Estonian Days of Chemistry, Tallinn, Estonia, November 25-26, 1999.


12. Toomas Tamm and Merle Uudsemaa
"Energetics of Solvated Transition Metal Complexes" (poster).
Xth International Congress of Quantum Chemistry, Menton, France, June 5-10, 2000.


13. Merle Uudsemaa and Toomas Tamm
"Quantum-Chemical Calculations for Titanium Aqua-complexes" (oral presentation).
The 26th Estonian Days of Chemistry, Tallinn, Estonia, November 16-17, 2000.


14. Toomas Tamm and Merle Uudsemaa
"Ab-initio Calculation of Redox Potentials of Titanium Cations in Solution"
(poster).
Finnish Symposium on Quantum Chemistry, Kuusamo, Finland, June 11-17, 2001.


15. Merle Uudsemaa and Toomas Tamm
"Hydration Enthalpies and Redox Potentials From DFT Calculations"
(poster, presented by Merle Uudsemaa).
Exploring Modern Computational Chemistry, Nottingham, UK, July 31 - August 2, 2002.


16. Toomas Tamm and Kaie Laane
"New Substrates for Sharpless Epoxidation: a Computational Study" (poster).
6th World Congress of Theoretically Oriented Chemists (WATOC '02), Lugano, Switzerland, August 4-9, 2002.


17a. Merle Uudsemaa and Toomas Tamm
"A Simplified Open-shell Solvation Model" (poster, presented by Merle Uudsemaa).
XIth International Congress of Quantum Chemistry, Bonn, Germany, July 20-26, 2003.


17b. Kaie Laane and Toomas Tamm
"Adsorption of Neopentane on Pt(111) and its Hydrogenolysis" (poster, presented by Kaie Laane).
XIth International Congress of Quantum Chemistry, Bonn, Germany, July 20-26, 2003.


17c. Toomas Tamm
"Role of Hydrogen Bonds in Asymmetric Epoxidation" (poster).
XIth International Congress of Quantum Chemistry, Bonn, Germany, July 20-26, 2003.


18. Toomas Tamm
"Ion Exchange and Water Absorption in Fluoro- and Hydroxyapatites" (poster).
EuroConference on New Theoretical and Spectroscopic Approaces to Inorganic Chemistry Problems, Sant Feliu de Guixols, Spain, September 4-9, 2004.


19a. Merle Uudsemaa and Toomas Tamm
"Spin State of Co2+, Co3+ and Ni3+ Ions on Solution" (poster, presented by Merle Uudsemaa).
11th International Conference on the Applications of Density Functional Theory in Chemistry and Physics, Geneva, Switzerland, September 11-15, 2005.


19b. Kaie Laane and Toomas Tamm
"Theoretical Study of Adsorption of Neopentane on the Pt(111) Surface" (poster, presented by Kaie Laane).
11th International Conference on the Applications of Density Functional Theory in Chemistry and Physics, Geneva, Switzerland, September 11-15, 2005.


19c. Toomas Tamm
"Absorption of Water in Hydroxyapatites" (poster).
11th International Conference on the Applications of Density Functional Theory in Chemistry and Physics, Geneva, Switzerland, September 11-15, 2005.


20a. Toomas Tamm and Merike Peld
"Inter-ion interactions in substituted apatites" (poster).
12th International Congress of Quantum Chemistry, Kyoto, Japan, May 21-26, 2006.


20b. Merle Uudsemaa and Toomas Tamm
"Redox potentials from DFT calculations" (poster).
12th International Congress of Quantum Chemistry, Kyoto, Japan, May 21-26, 2006.


20c. Kaie Laane and Toomas Tamm
"Modeling of asymmetric epoxidation of cyclopentadiones" (poster).
12th International Congress of Quantum Chemistry, Kyoto, Japan, May 21-26, 2006.


21. Merle Uudsemaa and Toomas Tamm
"Inclusion of Additional Coordination Sphere into Cluster-Model Redox Potential Calculations" (oral presentation).
International Conference on Computational Methods in Science and Engineering 2007, Corfu, Greece, September 25-30, 2007.
Extended abstract DOI: 10.1063/1.2836122


22a. Toomas Tamm and Merle Uudsemaa
"Conformational Analysis of Bimorpholine and Bipiperidine (oral presentation).
7th European Conference on Computational Chemistry, San Servolo, Venice, Italy, September 11-15, 2008.


22b. Merle Uudsemaa and Toomas Tamm
"pKa Values for Secondary Amines" (poster, presented by Merle Uudsemaa).
7th European Conference on Computational Chemistry, San Servolo, Venice, Italy, September 11-15, 2008.


22c. Kaie Laane and Toomas Tamm
"Modeling of Asymmetric Epoxidation of Cyclopentadiones" (poster, presented by Kaie Laane).
7th European Conference on Computational Chemistry, San Servolo, Venice, Italy, September 11-15, 2008.


23. Merle Uudsemaa, Tõnis Kanger and Toomas Tamm
"Acid/base properties of some conformationally flexible organocatalysts" (poster).
13th International Congress of Quantum Chemistry, Helsinki, Finland, June 22-27, 2009.


24. Toomas Tamm
"Computations of agelasine tautomers" (oral presentation).
Meeting of Nordic Baltic Network in Crystal Engineering and Supramolecular Materials, Tallinn, Estonia, August 26-29, 2009.


25. Toomas Tamm, Liina Neier, Lise-Lotte Gundersen, Heidi Roggen, Carl Henrik Görbitz
"Modeling of tautomeric equilibria in agelasine precursors" (poster).
3rd EuCheMS Chemistry Congress, Nürnberg, Germany, August 29 - September 02, 2010.


26. Toomas Tamm
"Equilibria in conformationally flexible molecules" (poster).
9th Congress of The World Association of Theoretical and Computational Chemists (WATOC 2011), Santiago de Compostela, Spain, July 17-22, 2011.


27.Priit Ahte, Neeme-Andreas Eller, Peep Palumaa and Toomas Tamm
"Models for copper(I) binding sites in proteins" (oral presentation).
12th International Conference on Computational and Mathematical Methods in Science and Engineering (CMMSE2012), La Manga, Spain, July, 2-5, 2012.


28.Toomas Tamm
"Conformations of small molecules" (oral presentation).
8th Congress of the International Society for Theoretical Chemical Physics, Budapest, Hungary, August 25-31, 2013.
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