My PhD thesis:
Implementation and application of the explicitly correlated coupled-cluster method in Turbomole; Universitätsverlag Karlsruhe, Karlsruhe (2009) [ISBN: 978-3-86644-392-1]
Link to the Karlsruhe University Press website
Link to the PDF file (locally)
cover: |
abstract: In this thesis the implementation of the explicitly correlated coupled-cluster singles-and-doubles model is presented. This tool is capable of efficiently calculating CCSD energies at the basis set limit with relatively small orbital basis sets. The implementation supports RHF, UHF and ROHF reference wave functions. The usefulness of the developed tool is illustrated with selected chemical applications. |
My MSc thesis:
Zastosowanie wykładniczo skorelowanych funkcji Gaussa do wyznaczania struktury elektronowej wielojądrowych układów dwuelektronowych;
Link to the PDF file (locally)
| papers: |
| M. Haranczyk, R.A. Bachorz, J. Rak, M. Gutowski, D. Radisic, S.T. Stokes, J.M. Nilles and K.H. Bowen; Excess electron attachment induces barrier-free proton transfer in binary complexes of uracil with H2Se and H2S but not with H2O. J. Chem. Phys. B, 107 7889-7895 (2003) DOI: 10.1021/jp034640a |
| R.A. Bachorz and J. Komasa; Variational calculations on H42+ using exponentially correlated Gaussian wave functions. Comp. Meth. Sci. Tech., 11 5-9 (2005) Full article (PDF) |
| R.A. Bachorz, J. Rak, M. Gutowski; Stabilization of very rare tautomers of uracil by an excess electron. Phys. Chem. Chem. Phys, 7 2116-2125 (2005) DOI: 10.1039/B503745J |
| R.A. Bachorz, M. Haranczyk, I. Dabkowska, J. Rak, and M. Gutowski; Anion of the formic acid dimer as a model for intermolecular proton transfer induced by a π* excess electron. J. Phys. Chem, 122 204304 (2005) DOI: 10.1063/1.1899144 |
| J.E. Jaffe, R.A. Bachorz, and M. Gutowski; Low-temperature polymorphs of ZrO2 and HfO2: A density-functional theory study. Phys. Rev. B, 72 144107 (2005) DOI: 10.1103/PhysRevB.72.144107 |
| M. Gutowski, R.A. Bachorz, T. Autrey, and J.C. Linehan; Relative stability of (NH3BH3)2, [NH3-BH2-NH3]+BH4-, and [BH3-NH2-BH3]-NH4+ Prep. Pap. – Am. Chem. Soc., Div. Fuel Chem., 50 (2) 496 (2005) |
| K. Mazurkiewicz, R.A. Bachorz, M. Gutowski, and J. Rak; On the unusual stability of valence anions of thymine based on very rare tautomers: A computational study. J. Phys. Chem. B, 110 24696-24707 (2006) DOI: 10.1021/jp034640a |
| R.A. Bachorz, W. Klopper, and Maciej Gutowski; Coupled-cluster and explicitly correlated perturbation-theory calculations of the uracil anion. J. Chem. Phys., 126 085101 (2007) DOI: 10.1063/1.2436890 |
| J.E. Jaffe, R.A. Bachorz, and M. Gutowski; Band offset and magnetic property engineering for epitaxial interfaces: a monolayer of M2O3 (M = Al, Ga, Sc, Ti, Ni) at the α-Fe2O3/α-Cr2O3 (0001). Phys. Rev. B, 75 205323 (2007) DOI: 10.1103/PhysRevB.75.205323 |
| R. Leist, J. A. Frey, P. Ottiger, H.-M. Frey, S. Leutwyler, R. A. Bachorz, and W. Klopper; Nucleobase-fluorobenzene interactions: Hydrogen bonding wins over π-stacking. Angew. Chem. Int. Ed., 46 7449 (2007) DOI: 10.1002/anie.200701171 |
| X. Li, K.H. Bowen, M. Haranczyk, R.A. Bachorz, K. Mazurkiewicz, J. Rak, and M. Gutowski; Photoelectron spectroscopy of adiabatically bound valence anions of rare tautomers of the nucleic acid bases. J. Chem. Phys., 127 174309 (2007) DOI: 10.1063/1.2795719 |
| S.N. Eustis, D. Radisic, K.H. Bowen, R.A. Bachorz, M. Haranczyk, G.K. Schenter, and M. Gutowski; Electron-driven acid-base chemistry: proton transfer from hydrogen chloride to ammonia. Science, 319 936 (2008) DOI: 10.1126/science.1151614 |
| R.A. Bachorz, F.A. Bishoff, S. Höfener, W. Klopper, P. Ottiger, R. Leist, J.A. Frey, and S. Leutwyler; Scope and limitations of the SCS-MP2 method for stacking interactions. Phys. Chem. Chem. Phys., 10 2758 (2008) DOI: 10.1039/B718494H |
| R.A. Bachorz, M. Gutowski, W. Klopper, X. Li, and K.H. Bowen; Photoelectron spectrum of valence anions of uracil and first-principles calculations of excess electron binding energies. J. Chem. Phys., 129 054309 (2008) DOI: 10.1063/1.2965128 |
| P. Ottinger, C. Pfaffen, R. Leist, S. Leutwyler, R.A. Bachorz, and W. Klopper; Strong N-H…π hydrogen bonding in amide-benzene interactions. J. Phys. Chem. B 113 2937-2943 (2009) DOI: 10.1021/jp8110474 |
| W. Klopper, R. A. Bachorz, D. P. Tew, J. Aguilera-Iparraguirre, Y. Carissan, and C. Hättig; Accurate coupled-cluster calculations of the reaction barrier heights of two CH3 + CH4 reactions. J. Phys. Chem. A 113 11679-11684 (2009) DOI: 10.1021/jp902753s |
| R.A. Bachorz, G. Lupica, M. Gutowski, and M. Haranczyk; Electrostatic potential maps of damaged DNA studied by image analysis tools. 8-Oxoguanine and abasic site lesions. J. Mol. Mod. 15 817-827 (2009) DOI: 10.1007/s00894-008-0434-5 |
| R.A. Bachorz, W. Cencek, R. Jaquet, and J. Komasa; Rovibrational energy levels of H3+ with energies above the barrier to linearity. J. Chem. Phys. 2009 131, 024105 DOI: 10.1063/1.3167795 |
| W. Klopper, R.A. Bachorz, D.P. Tew, and C. Hättig; Sub-meV accuracy in first-principles computations of the ionization potentials and electron affinities of the atoms H to Ne Phys. Rev. A. 81 022503 (2010) DOI: 10.1103/PhysRevA.81.022503 |
| W. Klopper, R.A. Bachorz, C. Hättig, and D. P. Tew; Accurate computational thermochemistry from explicitly correlated coupled-cluster theory. Theor. Chem. Acc. 126 289-304 (2010) DOI: 10.1007/s00214-010-0733-7 |
| C. Pfaffen, H.-M. Frey, P. Ottinger, S. Leutwyler, R.A. Bachorz, and W. Klopper; Large-amplitude vibrations of an N-H…π hydrogen bonded cis-amide–benzene complex. Phys. Chem. Chem. Phys. 12 8208-8218 (2010) DOI: 10.1039/C002056G |
| R.A. Bachorz, F.A. Bischoff, A. Glöß, C. Hättig, S. Höfener, W. Klopper, and D.P. Tew; The MP2-F12 method in the Turbomole program package. J. Comput. Chem. (submitted) |
| book chapters: |
| J. Rak, K. Mazurkiewicz, M. Kobylecka, P. Storoniak, M. Haranczyk, I. Dabkowska, R.A. Bachorz, M. Gutowski, D. Radisic, S. T. Stokes, S. N. Eustis, D. Wang, X. Li, Y. J. Ko, and K.H. Bowen; Stable Valence Anions of Nucleic Acid Bases and DNA Strand Breaks Induced by Low Energy Electrons; In: Radiation Induced Molecular Phenomena in Nucleic Acids: A Comprehensive Theoretical and Experimental Analysis, edited by M. K. Shukla and J. Leszczynski, Springer, Amsterdam, Vol. 5, 619-667 (2008). [ISBN: 978-1-4020-8183-5] Link |
| D.P. Tew, C. Hättig, R.A. Bachorz, and W. Klopper; Explicitly correlated coupled-cluster theory. In: Recent Progress in Coupled Cluster Methods: Theory and Applications, edited by P. Cársky, J. Paldus, and J. Pittner (Eds.), Springer Science+Business Media B.V., 535-572 (2010) [ISBN: 978-90-481-2884-6] Link |
| D.P. Tew, W. Klopper, R.A. Bachorz, and C. Hättig; Ab initio theory for accurate spectroscopic constants and molecular properties II. In: Handbook of High-Resolution Spectroscopies, edited by F. Merkt and M. Quack (Eds.), John Wiley & Sons, Chichester (in press) |
| other publications: |
| R.A. Bachorz; Oznaczanie aktywnych składników w produktach zawierających blokery słoneczne. Analiza pojedynczego nastrzyku. Laboratorium, 11-12 54 (2009) Link |
| R.A. Bachorz; Oznaczanie jodków i jodanów. HPLC z detekcją UV w badaniu wody morskiej i jodowanej soli kuchennej. Laboratorium, 3-4 42 (2010) Link |
| R.A. Bachorz; Szybka analiza HPLC barwników spożywczych. Laboratorium, 5-6 36 (2010) Link |
| R.A. Bachorz; Corona CAD – nowa jakość w detekcji HPLC. Laboratorium, 7-8 48 (2010) Link to the article (locally) |
| R.A. Bachorz; Oznaczanie witamin rozpuszczalnych w wodzie i tłuszczach. Laboratorium, 9-10 48 (2010) Link to the article – soon |
| R.A. Bachorz; Technika HPLC z detekcją UV w oznaczaniu peptydów. Laborant, 1 16 (2010) Link |