Selected Publications by our Group Members

  • Burk, J.; Sikk, L.; Burk, P.; Manshian, B.; Soenen, S. J.; Scott-Fordsmand, J. J.; Tamm, T.; Tämm, K. Fe-doped ZnO nanoparticle toxicity: assessment by a new generation of nanodescriptors. Nanoscale, 2018, 10, 21985- 21993. DOI: 10.1039/C8NR05220D

    Download SI 1 (PDF)
    Download SI 2 (xlsx)
  • Tämm, K.; Sikk, L.; Burk, J.; Rallo, R.; Pokhrel, S.; Mädler, L.; Scott-Fordsmand, J.J.; Burk, P.; Tamm, T. Parametrization of nanoparticles: development of full-particle nanodescriptors. Nanoscale, 2016, 8, 16243-16250.

SI1: The values of the 35 nanodescriptors for 24 metal oxide NPs of 12 sizes between 5-60 nm, 10,080 values overall.

Download SI-matrix

SI2: Formulas for calculating nanodescriptors for Metal Oxide nanoparticles.

Supporting Information



  • Brehm, M.; Kafka, A.; Bamler, M.; Kühne, R.; Schüürmann, G.; Sikk, L.; Burk, J.; Burk, P.; Tamm, T.; Tämm, K.; Pokhrel, S.; Mädler, L.; Kahru, A.; Aruoja, V.; Sihtmäe, M.; Scott-Fordsmand, J.; Sorensen, P.B.; Escorihuela, L.; Roca, C.P.; Fernández, A. … (2017). An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project. In: Lang Tran, Miguel A. Bañares, Robert Rallo (Ed.). Modelling the Toxicity of Nanoparticles (257-301). Springer Link.
  • Toots, M.; Ustav, M. Jr.; Männik, A.; Mumm, K.; Tämm, K.; Tamm, T.; Ustav, E.; Ustav, M. (2017). Identification of several high-risk HPV inhibitors and drug targets with a novel high-throughput screening assay. PLoS Pathogens, 13 (2), e1006168.10.1371/journal.ppat.1006168.
  • Manshian, B.B.; Pokhrel, S.; Himmelreich, U.; Tämm, K.; Sikk, L.; Fernández, A.; Rallo, R.; Tamm, T.; Mädler, L.; Soenen, S. J. (2017). In Silico Design of Optimal Dissolution Kinetics of Fe-Doped ZnO Nanoparticles Results in Cancer-Speci?c Toxicity in a Preclinical Rodent Model. Advanced Healthcare Materials, 1601379.10.1002/adhm.201601379.
  • Kalvet, I.; Tammiku-Taul, J.; Mäeorg, U.; Tämm, K.; Burk, P.; Sikk, L. (2016). NMR and DFT Study of the Copper(I)-Catalyzed Cycloaddition Reaction: H/D Scrambling of Alkynes and Variable Reaction Order of the Catalyst. ChemCatChem, 8 (10), 1804-1808.
  • Tämm, K.; Sikk, L.; Burk, J.; Rallo, R.; Pokhrel, S.; Mädler, L.; Scott-Fordsmand, J.J.; Burk, P.; Tamm, T. (2016). Parametrization of nanoparticles: development of full-particle nanodescriptors. Nanoscale, 8, 16243-16250.
  • Pillai, G.G.; Mederos, L.; Panda, C.S.; Gronski, A.; Burk, P.; Hall, C.D.; Katritzky, A.R.; Tämm, K.; Karelson, M. (2016). Robust Modeling and Scaffold Hopping: Case Study based on HIV Reverse Transcriptase Inhibitors Type-1 Data. Medicinal Chemistry, 16 (2), 513-526.
  • Ibrahim, M.A.; Panda, S.S.; Oliferenko, A.; Oliferenko, P.V.; Girgis, A., Elagawany, M.; Küçükbay, F.Z.; Panda, C.S.; Pillai, G.G.; Samir, A.; Tämm, K.; Hall, C.D.; Katritzky, A.R. (2015). Macrocyclic peptidomimetics with antimicrobial activity: synthesis, bioassay, and molecular modeling studies. Organic and Biomolecular Chemistry, 13 (36), 9492-9503.
  • Kipper, Andi; Kalvet, Indrek; Tämm, Kaido; Sikk, Lauri; Burk, Peeter; Kõiv, Kuldar; Mäeorg, Uno (2015). Synthesis of Unprotected CH2-Skipped Piperazine-Pyridine Alternating Cycles with Azide End-Group. Heterocycles, 90 (1), 625-630.
  • Pillai, Girinath G.; Sikk, Lauri; Tamm, Tarmo; Karelson, Mati; Burk, Peeter; Tamm, Kaido. (2015). Theoretical Modeling of HPV: QSAR and Novodesign with Fragment Approach. Current Computer Aided-Drug Design, 10 (4), 303-314.
  • Dobchev, D. A.; Tulp, I.; Karelson, G.; Tamm, T.; Tämm, K.; Karelson, M. (2013). Subchronic Oral and Inhalation Toxicities: a Challenging Attempt for Modeling and Prediction . Molecular Informatics, 32(9-10), 793 – 801.
  • Tämm, K.; Mayeux, C.; Sikk, L.; Gal, J-F.; Burk, P. (2013). Theoretical modeling of sensitivity factors of Bayard-Alpert ionization gauges. International Journal of Mass Spectrometry, 341, 52 – 58.
  • Karelson, M.; Dobchev, D.A.; Karelson, G.; Tamm, T.; Tämm, K.; Nikonov, A.; Mutso, M.; Merits, A. (2012). Fragment-based development of HCV protease inhibitors for the treatment of hepatitis C. Current Computer-Aided Drug Design, 8(1), 55 – 61.

FORMER GROUP PUBLICATIONS (1994-2012)

  • Katritzky, A.R.; Stoyanova-Slavova, I.B.; Ta¨mm, K.; Tamm, T.; Karelson, M. (2011). Application of the QSPR Approach to the Boiling Points of Azeotropes. Journal of Physical Chemistry A, 115(15), 3475 – 3479.
  • Dobchev, D. A.; Mäger, I.; Tulp, I.; Karelson, G.; Tamm, T.; Tämm, T.; Jänes, J.; Langel, Ü.; Karelson, M. (2010). Prediction of Cell-Penetrating Peptides Using Artificial Neural Networks. Current Computer-Aided Drug Design, 6(2), 79 – 89.
  • Katritzky, A.R.; Kasemets, K.; Slavov, S.; Radzvilovits, M.; Tämm, K.; Karelson, M. (2010). Estimating the toxicities of organic chemicals in activated sludge process . Water Research, 44(8), 2451 – 2460.
  • Katritzky, A.R.; Radzvilovits, M.; Slavov, S.; Kasemets, K.; Tamm, K.; Karelson, M. (2010). Quantitative structure-activity relationship modeling of bioconcentration factors of polychlorinated biphenyls . Toxicological and Environmental Chemistry, 92(7), 1233 – 1247.
  • Karelson, M.; Karelson, G.; Tamm, T.; Tulp, I.; Jänes, J.; Tämm, K.; Lomaka, A.; Savchenko, D.; Dobchev, D.A. (2009). QSAR study of pharmacological permeabilities. Arkivoc, 218 – 238.
  • Katritzky, A. R.; Dobchev, D. A.; Fara, D. C.; Hur, E.; Tämm, K.; Kurunczi, L.; Karelson, M.; Varnek, A.; Solov’ev, V. P. (2006). Skin Permeation Rate as a Function of Chemical Structure . Journal of Medicinal Chemistry, 49(11), 3305 – 3314.
  • Tämm, K.; Burk, P. (2006). QSPR Analysis for Infinite Dilution Activity Coefficients of Organic Compounds. Journal of Molecular Modeling, 12(4), 417 – 421.
  • Katritzky, A.R.; Tämm, K.; Kuanar, M.; Fara, D.C.; Oliferenko, A.; Oliferenko, P.; Huddleston, J.G.; Rogers, R.D. (2004). Aqueous Biphasic Systems. Partitioning of Organic Molecules: A QSPR Treatment. Journal of Chemical Information and Computer Sciences, 44(1), 136 – 142.
  • Katritzky, AR.; Fara, DC.; Yang, HF.; Tamm, K.; Tamm, T.; Karelson, M. (2004). Quantitative measures of solvent polarity. Chemical Reviews, 104(1), 175 – 198.
  • Tämm, K.; Fara, DC.; Katritzky, AR.; Burk, P.; Karelson, M. (2004). A quantitative structure-property relationship study of lithium cation basicities. Journal of Physical Chemistry A, 108(21), 4812 – 4818.
  • Kiefer, Rudolf; Temmer, Rauno; Aydemir, Nihan; Travas-Sejdic, Jadranka; Aabloo, Alvo; Tamm, Tarmo (2014). Electrochemistry of interlayer supported polypyrrole tri-layer linear actuators. Electrochimica Acta, 122, 322 – 328.
  • Temmer, Rauno; Kiefer, Rudolf; Aabloo, Alvo; Tamm, Tarmo (2013). Direct chemical synthesis of pristine polypyrrole hydrogels and derived aerogels for high power density energy storage applications . Journal of Materials Chemistry A, 1(48), 15216 – 15219.
  • Kaasik, Friedrich; Tamm, Tarmo; Hantel, M.M.; Perre, E.; Aabloo, Alvo; Lust, Enn; Bazant, M.Z; Presser, Volker (2013). Anisometric charge dependent swelling of porous carbon in an ionic liquid. Electrochemistry Communications, 34, 196 – 199.
  • Temmer, R.; Maziz, A.; Plesse, C.; Aabloo, A.; Vidal, F.; Tamm, T. (2013). In search of the better electroactive polymer actuator materials: PPy vs. PEDOT vs. PEDOT-PPy composites. Smart Materials & Structures, 22(10), nr 104006
  • Lee, Rong-Jay; Temmer, Rauno; Tamm, Tarmo; Aabloo, Alvo; Kiefer, Rudolf (2013). Renewable antioxidant properties of suspensible chitosan-polypyrrole composites. Reactive and Functional Polymers, 73(8), 1072 – 1077.
  • Kiefer, Rudolf; Temmer, Rauno; Tamm, Tarmo; Travas-Sejdic, Jadranka; Kilmartin, Paul A.; Aabloo, Alvo (2013). Conducting polymer actuators formed on MWCNT and PEDOT-PSS conductive coatings. Synthetic Metals, 171, 69 – 75.
  • Rong-Jay Lee, Tarmo Tamm, Rauno Temmer, Alvo Aabloo, Rudolf Kiefer (2013). Two formation mechanisms and renewable antioxidant properties of suspensible chitosan-PPy and chitosan-PPy-BTDA composites . Synthetic Metals, 164, 6 – 11.
  • Tóth, P.; Janáky, C.; Berkesi, O.; Tamm, Tarmo; Visy, C. (2012). On the Unexpected Cation Exchange Behavior, Caused by Covalent Bond Formation Between PEDOT and Cl- Ions: Extending the Conception for the Polymer – Dopant Interactions. The Journal of Physical Chemistry B, 116(18), 5491 – 5500.
  • Temmer, Rauno; Must, Indrek; Kaasik, Friedrich; Aabloo, Alvo; Tamm, Tarmo (2012). Combined chemical and electrochemical synthesis methods for metal-free polypyrrole actuators. Sensors and Actuators B-Chemical, 166/167, 411 – 418.
  • Soolo, E.; Brandell, D.; Liivat, A.; Kasemägi, H.; Tamm, T.; Aabloo, A. (2012). Molecular Dynamics simulations of EMI-BF4 in nanoporous carbon actuators. Journal of Molecular Modeling, 18(4), 1541 – 1552.
  • Must, I.; Kruusamäe, K.; Johanson, U.; Tamm, T.; Punning, A.; Aabloo, A. (2011). Characterisation of electromechanically active polymers using electrochemical impedance spectroscopy. Lecture Notes on Impedance Spectroscopy: Measurement, Modeling and Applications (113 – 121).Taylor & Francis
  • Raudsepp, T.; Marandi, M.; Tamm, T.; Sammelselg, V.; Tamm, J. (2010). Redoping – A simple way to enhance the redoxcapacity of polypyrrole films. Electrochemistry Communications, 12, 1180 – 1183.
  • Dobchev, D. A.; Mäger, I.; Tulp, I.; Karelson, G.; Tamm, T.; Tämm, T.; Jänes, J.; Langel, Ü.; Karelson, M. (2010). Prediction of Cell-Penetrating Peptides Using Artificial Neural Networks. Current Computer-Aided Drug Design, 6(2), 79 – 89.
  • Soolo, E.; Brandell, D.; Liivat, A.; Kasemägi, H.; Tamm, T.; Aabloo, A. (2010). Force Field Generation and Molecular Dynamics Simulations of Li+-Nafion. Electrochimica Acta, 55(8), 2587 – 2591.
  • Raudsepp, T.; Marandi, M.; Tamm, T.; Sammelselg, V.; Tamm, J. (2008). Study of the factors determining the mobility of ions in the polypyrrole films doped with aromatic sulfonate anions. Electrochimica Acta, 53, 3828 – 3835.
  • Tamm, J.; Raudsepp, T.; Marandi, M.; Tamm, T. (2007). Electrochemical properties of the polypyrrole films doped with benzenesulfonate. Synthetic Metals, 157(1), 66 – 73.
  • Johanson, U.; Marandi, M.; Tamm, T.; Tamm, J. (2005). Comparative study of the behavior of anions in polypyrrole films. Electrochimica Acta, 50(7-8), 1523 – 1528.
  • Tamm, T.; Tamm, J.; Karelson, M. (2005). Complexes of oligopyrrole dications with inorganic anions: a comparative theoretical HF/post-HF study. Synthetic Metals, 149(1), 47 – 52.
  • Tamm, J.; Johanson, U.; Marandi, M.; Tamm, T.; Tamm, L. (2004). Study of the properties of electrodeposited polypyrrole films. Russian Journal of Electrochemistry, 40(3), 344 – 348.
  • Tamm, T.; Johanson, U.; Marandi, M.; Tamm, J. (2004). Experimental and theoretical study of the behavior of anions in polypyrrole.
  • Tamm, J.; Johanson, U.; Marandi, M.; Tamm, T. (2003). Study in the structure of polypyrrole films.
  • Tamm, J.; Alumaa, A.; Hallik, A.; Johanson, U.; Tamm, L.; Tamm, T. (2002). Influence of anions on electrochemical properties of polypyrrole-modified electrodes. Russian Journal of Electrochemistry, 38(2), 182 – 187.
  • Tamm, T.; Tamm, J.; Karelson, M. (2002). Theoretical study of the effect of counterions on the structure of pyrrole oligomers. International Journal of Quantum Chemistry, 88(2), 296 – 301.
  • Tamm, J.; Tamm, T.; Johanson, U. (2000). The theoretical and experimental study of pyrrole oligomers and polypyrrole. In: Abstracts of 51st Annual Meeting of ISE: Warsaw:, 639.
  • Tamm, T.; Tamm, J.; Karelson, M. (1999). A quantum-mechanical study of oxidized oligopyrroles. International Journal of Quantum Chemistry, 71(1), 101 – 109.
  • Katritzky, AR.; Tamm, T.; Wang, YL.; Sild, S.; Karelson, M. (1999). QSPR treatment of solvent scales. Journal of Chemical Information and Computer Sciences, 39(4), 684 – 691.
  • Katritzky, AR.; Tamm, T.; Wang, YL.; Karelson, M. (1999). A unified treatment of solvent properties. Journal of Chemical Information and Computer Sciences, 39(4), 692 – 698.
  • Tamm, J.; Alumaa, A.; Hallik, A.; Johanson, U.; Silk, T.; Tamm, L.; Tamm, T.; Sammelselg, V. (1999). Ion sensitive properties of conducting polymers. In: Abstracts of the Baltic Conference on Electrochemistry: Baltic Conference on Electrochemistry; Lithuania; 1999. , 160.
  • Katritzky, AR.; Wang, YL.; Sild, S.; Tamm, T.; Karelson, M. (1998). QSPR studies on vapor pressure, aqueous solubility, and the prediction of water-air partition coefficients. Journal of Chemical Information and Computer Sciences, 38(4), 720 – 725.
  • Lorincz, K.; Kotschy, A.; Tammiku-Taul, J.; Sikk, L.; Burk, P. (2010). Computational Study on the Reactivity of Tetrazines toward Organometallic Reagents. Journal of Organic Chemistry, 75(18), 6196 – 6200.
  • Mayeux, C.; Gal, J-F.; Charles, L.; Massi, L.; Maria, P-C.; Tammiku-Taul, J.; Lohu, E-L.; Burk, P. (2010). A study of the cesium cation bonding to carboxylate anions by the kinetic method and quantum chemical calculations. Journal of Mass Spectrometry, 45(5), 520 – 527.
  • Leito, I.; Koppel, I. A.; Burk, P.; Tamp, S.; Kutsar, M.; Mishima, M.; Abboud, J.-L. M.; Davalos, J. Z.; Herrero, R.; Notario, R. (2010). Gas-Phase Basicities Around and Below Water Revisited. Journal of Physical Chemistry A, 114(39), 10694 – 10699.
  • Mayeux, C.; Tammiku-Taul, J.; Massi, L.; Lohu, E.-L.; Burk, P.; Maria, P.C.; Gal, J.-F. (2009). Interaction of the Cesium Cation with Mono-, Di-, and Tricarboxylic Acids in the Gas Phase. A Cs+ Affinity Scale for Cesium Carboxylates Ion Pairs. Journal of the American Society for Mass Spectrometry, 20(10), 1912 – 1924.
  • Burk, P.; Taul, K.; Tammiku-Taul, J. (2009). Proton and lithium cation binding to some beta-dicarbonyl compounds. A theoretical study. Croatica Chemica Acta, 82(1), 71 – 77.
  • Mayeux, C.; Massi, L.; Gal, J.-F.; Maria, P.-C.; Tammiku-Taul, J.; Lohu , E.-L.; Burk, P. (2009). Bonding between the cesium cation and substituted benzoic acids or benzoate anions in the gas phase: a density functional theory and mass spectrometric study. Collection of Czechoslovak Chemical Communications, 74(1), 167 – 188.
  • Burk, P.; Tammiku-Taul, J.; Tamp, S.; Sikk, L.; Sillar, K.; Mayeux, C.; Gal, J.-F.; Maria, P.-C. (2009). Computational Study of Cesium Cation Interactions with Neutral and Anionic Compounds Related to Soil Organic Matter. Journal of Physical Chemistry A, 113(40), 10734 – 10744.
  • Trummal, A.; Rummel, A.; Lippmaa, E.; Burk, P.; Koppel, I.A. (2009). IEF-PCM Calculations of Absolute pKa for Substituted Phenols in Dimethyl Sulfoxide and Acetonitrile Solution. Journal of Physical Chemistry A, 113(21), 6206 – 6212.
  • Burk, P.; Leito, I.; Koppel, I.A.; Mishima, M.; Abboud, J.-L. (2009). Gas-phase basicities around and below water -Revisited. In: Book of Abstracts: 12th Kyushu International Symposium on Physical Organic Chemistry; Fukuoka, Japan; 15.-18.12.2009. Fukuoka:, L08 – L08.
  • Burk, P.; Koppel, I.; Trummal, A.; Koppel, I.A. (2008). Feasibility of Spontaneous Gas-phase Proton Transfer Between Neutral Brönsted Acida and Bases. Journal of Physical Organic Chemistry, 21(7-8), 571 – 574.
  • Gal, J.-F.; Maria, P.-C.; Massi, L.; Mayeux, C.; Burk, P.; Tammiku-Taul, J. (2007). Cesium cation affinities and basicities. International Journal of Mass Spectrometry, 267, 7 – 23.
  • Sillar, K.; Burk, P. (2007). Adsorption of carbon monoxide on Li-ZSM-5: theoretical study of complexation of Li+ cation with two CO molecules. Physical Chemistry Chemical Physics, 9(7), 824 – 827.
  • Burk, P.; Sults, M.-L.; Tammiku-Taul, J. (2007). Comparative calculations of alkali metal cation basicities of some Lewis bases. Proceedings of the Estonian Academy of Sciences. Chemistry, 56(3), 107 – 121.
  • Maria, P.C.; Massi, L.; Box, N.S.; Gal, J.F.; Burk, P.; Tammiku-Taul, J.; Kutsar, M. (2006). Bonding energetics in clusters formed by cesium salts: a study by collision induced dissociation and density functional theory. Rapid Communications in Mass Spectrometry, 20(13), 2057 – 2062.
  • Tämm, K.; Burk, P. (2006). QSPR Analysis for Infinite Dilution Activity Coefficients of Organic Compounds. Journal of Molecular Modeling, 12(4), 417 – 421.
  • Burk, P.; Koppel, I.; Leito, I. (2006). Hape-alus reaktsioonide uurimine Tartu Ülikoolis. Koppel, I.; Saari, P. (Toim.). Teadusmõte Eestis. Täppisteadused (159 – 168). Tallinn: Estonian Academy of Sciences
  • Maria, P.-C.; Gal, J.-F.; Massi, L.; Burk, P.; Tammiku-Taul, J.; Tamp, S. (2005). Investigations of cluster ions formed between cesium cations and benzoic, salicylic and phthalic acids by electrospray mass spectrometry and density-functional theory calculations. Toward a modeling of the interaction of Cs+ with humic substances. Rapid Communications in Mass Spectrometry, 19(4), 568 – 573.
  • Kutsar, M.; Burk, P. (2005). Comparative calculations of complexation enthalpies between Lewis bases and borontrifluoride. Proceedings of the Estonian Academy of Sciences. Chemistry, 54(3), 154 – 164.
  • Burk, P.; Tamp, S.; Tammiku-Taul, J.; Maria, P.C.; Gal, J.F. (2005). Computational study of cesium cation-humic substance interactions. A neutral analogue ligand molecules approach. Proceedings of the Estonian Academy of Sciences. Chemistry, 54(2), 70 – 84.
  • Burk, P.; Rauk, I.; Tamm, T. (2005). Comparative semiempirical, ab initio, and DFT study of interactions between polypyrrole pentamer dication and some anions. Proceedings of the Estonian Academy of Sciences. Chemistry, 54(2), 85 – 93.
  • Koppel, I.A.; Burk, P.; Leito, I.; Koppel, I. (2005). Superacidity and Superbasicity of Neutral Brönsted Acids and Bases. In: Abstracts of Conference: Conference on Knowledge-based Materials and Technologies for Sustainable Chemistry; Tallinn, 1-5 June 2005. Tallinn: Tallinna Tehnikaülikool, O48.
  • Molder, U.; Burk, P.; Koppel, IA. (2004). Quantum chemical calculations of linear cumulene chains. Journal of Molecular Structure-Theochem, 712(1-3), 81 – 89.
  • Tammiku-Taul, J.; Burk, P.; Tuulmets, A. (2004). Theoretical study of magnesium compounds: The Schlenk equilibrium in the gas phase and in the presence of Et2O and THF molecules. Journal of Physical Chemistry A, 108(1), 133 – 139.
  • Tuulmets, A.; Tammiku-Taul, J.; Burk, P. (2004). Computational study of the Grignard reaction with alkynes. Journal of Molecular Structure-Theochem, 674(1-3), 233 – 239.
  • Sillar, K.; Burk, P. (2004). Computational study of vibrational frequencies of bridging hydroxyl groups in zeolite ZSM-5. Chemical Physics Letters, 393(4-6), 285 – 289.
  • Abboud, JLM.; Alkorta, L.; Burk, P.; Davalos, JZ.; Quintanilla, E.; Della, EW.; Koppel, MA.; Koppel, W. (2004). The enormous apparent gas-phase acidity of cubylamine. Chemical Physics Letters, 398(4-6), 560 – 563.
  • Sillar, K.; Burk, P. (2004). Hybrid quantum chemical and density functional theory (ONIOM) study of the acid sites in zeolite ZSM-5. The Journal of Physical Chemistry B, 108(28), 9893 – 9899.
  • Burk, P.; Tamp, S. (2003). A theoretical study of gas-phase basicities and proton affinities of alkali metal oxides and hydroxides. Journal of Molecular Structure-Theochem, 638, 119 – 128.
  • Abboud, JLM.; Koppel, IA.; Alkorta, I.; Della, EW.; Muller, P.; Davalos, JZ.; Burk, P.; Koppel, I.; Pihl, V.; Quintanilla, E. (2003). Stereoelectronic, strain, and medium effects on the protonation of cubylamine, a janus-like base. Angewandte Chemie-International Edition, 42(20), 2281 – 2284.
  • Abboud, JLM.; Koppel, IA.; Davalos, JZ.; Burk, P.; Koppel, I.; Quintanilla, E. (2003). Protonation of cubane in the gas phase: A high-level ab initio and DFT study. Angewandte Chemie-International Edition, 42(9), 1044
  • Molder, U.; Pikver, R.; Koppel, I.I.; Burk, P.; Koppel, I.A. (2002). Photoelectron spectra of molecules. Part 12. Vinyl, allyl, and phenyl ethers and sulphides. Journal of Molecular Structure-Theochem, 579, 205 – 220.
  • Sillar, K.; Burk, P. (2002). Calculation of the properties of acid sites of the zeolite ZSM-5 using ONIOM method. Journal of Molecular Structure-Theochem, 589, 281 – 290.
  • Tuulmets, A.; Pallin, V.; Tammiku-Taul, J.; Burk, P.; Raie, K. (2002). Solvent effects in the Grignard reaction with alkynes. Journal of Physical Organic Chemistry, 15(10), 701 – 705.
  • Koppel, IA.; Burk, P.; Koppel, I.; Leito, I. (2002). Generalized principle of designing neutral superstrong bronsted acids. Journal of the American Chemical Society, 124(19), 5594 – 5600..
  • Burk, P.; Sillar, K. (2001). Acidity of saturated hydrocarbons. Journal of Molecular Structure-Theochem, 535, 49 – 59.
  • Molder, U.; Burk, P.; Koppel, IA. (2001). Quantum chemical calculations of geometries and gas-phase deprotonation energies of linear polyyne chains. International Journal of Quantum Chemistry, 82(2), 73 – 85.
  • Tsubrik, O.; Burk, P.; Pehk, T.; Maeorg, U. (2001). Conformational analysis of 1-acetyl-2-methylhydrazine. Journal of Molecular Structure-Theochem, 546, 119 – 125.
  • Burk, P.; Sillar, K.; Koppel, IA. (2001). Gas-phase basicities and proton affinities of alkali metal oxides and hydroxides. A theoretical study. Journal of Molecular Structure-Theochem, 543, 223 – 231.
  • Tammiku, J.; Burk, P.; Tuulmets, A. (2001). 1,10-phenanthroline and its complexes with magnesium compounds. Disproportionation equilibria. Journal of Physical Chemistry A, 105(37), 8554 – 8561.
  • Koppel, IA.; Schwesinger, R.; Breuer, T.; Burk, P.; Herodes, K.; Koppel, I.; Leito, I.; Mishima, M. (2001). Intrinsic basicities of phosphorus imines and ylides: A theoretical study. Journal of Physical Chemistry A, 105(41), 9575 – 9586.
  • Burk, P.; Mölder, U.; Tämm, K. (2001). Gas-Phase Basicities and Proton Affinities of Alkali Metal Oxides and Hydroxides. A Theoretical Study. Proceedings of the Estonian Academy of Sciences. Chemistry, 50(4), 241 – 253.
  • Burk, P.; Schleyer, PV. (2000). Why are carboxylic acids stronger acids than alcohols? The electrostatic theory of Siggel-Thomas revisited. Journal of Molecular Structure-Theochem, 505, 161 – 167.
  • Tammiku, J.; Burk, P.; Tuulmets, A. (2000). UV-vis spectrum of the 1,10-phenanthroline-ethylmagnesium bromide complex. An experimental and computational study. Main Group Metal Chemistry, 23(5), 301 – 305.
  • Burk, P.; Koppel, IA.; Koppel, I.; Leito, I.; Travnikova, O. (2000). Critical test of performance of B3LYP functional for prediction of gas-phase acidities and basicities. Chemical Physics Letters, 323(5-6), 482 – 489.
  • Burk, P.; Koppel, IA.; Rummel, A.; Trummal, A. (2000). Can O-H acid be more acidic than its S-H analog? A G2 study of fluoromethanols and fluoromethanethiols. Journal of Physical Chemistry A, 104(7), 1602 – 1607.
  • Burk, P.; Koppel, IA.; Koppel, I.; Kurg, R.; Gal, JF.; Maria, PC.; Herreros, M.; Notario, R.; Abboud, JLM.; Anvia, F.; Taft, RW. (2000). Revised and expanded scale of gas-phase lithium cation basicities. An experimental and theoretical study. Journal of Physical Chemistry A, 104(12), 2824 – 2833.