37. Armagan Kinal, Michael J. McGuire, Marta Włoch, Piotr Piecuch, "Multi reference interaction and completely renormalized coupled cluster studies of the thermal stereomutations of cyclopropane", in preparation.

36. Piotr Piecuch, Jeffrey R. Gour, Marta Włoch, "Left-eigenstate completely renormalized equation-of-motion coupled-cluster methods: Review of key concepts, extension to excited states of open-shell systems, and comparison with electron-attached and ionized approaches", Int. J. Quantum Chem., 109, 3268 (2009).

35. Yingbin Ge, Mark Gordon, Piotr Piecuch, Marta Włoch, Jeffrey R. Gour, "Breaking bonds of open-shell species with the restricted open-shell size extensive left eigenstate completely renormalized coupled-cluster method", J. Phys. Chem. A, 112, 11873 (2008).

34. Christopher J. Cramer, Jeffrey R. Gour, Armagan Kinal, Marta Włoch, Piotr Piecuch, Abdul Rehaman Moughal Shahi, Laura Gagliardi, "Stereoelectronic effects on molecular geometries and state-energy splittings of ligated monocopper dioxygen complexes", J. Phys. Chem. A, 112, 3754 (2008).

33. Piotr Piecuch, Jeffrey R. Gour, Marta Włoch, "Biorthogonal method of moments of coupled-cluster equations: Alternative derivation, further considerations, and application to a model magnetic system", Int. J. Quantum Chem., 108, 2128 (2008).

32. Jingjing Zheng, Jeffrey R. Gour, Jesse J. Lutz, Marta Włoch, Piotr Piecuch, Donald G. Truhlar, "A comparative assessment of the perturbative and renormalized coupled cluster theories with a noniterative treatment of triple excitations for thermochemical kinetics, including a study of basis set and core correlation effects", J. Chem. Phys., 128, 044108 (2008).

31. Piotr Piecuch, Marta Włoch, Antonio J.C. Varandas, ” Application of renormalized coupled-cluster methods to potential function of water", Theor. Chem. Acc., 120, 59 (2008).

30. Marta Włoch, Jeffrey R. Gour, Piotr Piecuch, "Extension of the renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed hamiltonian to open-shell sys-tems: a benchmark study", J. Phys. Chem. A, 111, 11359 (2007).

29. Gaute Hagen, Thomas Papenbrock, David J. Dean, Achim Shwenk, Andreas Nogga, Marta Włoch, Piotr Piecuch, "Coupled-cluster theory for three-body Hamiltonians", Phys. Rev. C, 76, 034302 (2007).

28. Mihai Horoi, Jeffrey R. Gour, Marta Włoch, Maricris D. Lodriguito, B. Alex Brown, Piotr Piecuch, "Coupled cluster and configuration-interaction calculations for heavy nuclei", Phys. Rev. Lett., 98, 112501 (2007).

27. Piotr Piecuch, Marta Włoch, Antonio J.C. Varandas, "Renormalized coupled-cluster methods: theoretical foundations and application to potential function of water", Progress in Theoretical Chemistry and Physics edited by S. Lahmar, J. Maruani, S. Wilson and G. Delgado-Barrio, Springer, 16, (2007).

26. Thomas Papenbrock, David J. Dean, Jeffrey R. Gour, Gaute Hagen, Morten Hjorth-Jensen, Piotr Piecuch, Marta Włoch, "Coupled-cluster theory for nuclei ", Int. J. Mod. Phys. B, 20, 5338 (2006).

25. Christopher J. Cramer, Armagan Kinal, Marta Włoch, Piotr Piecuch, Laura Gagliardi, "Theoretical characterization of end-on and side-on peroxide coordination in ligated Cu2O2 models", J. Phys. Chem. A, 110, 11557 (2006).

24. S. Coussan, Y. Ferro, A. Trivella, P. Roubin, R. Wieczorek, C. Manca, P. Piecuch, K. Kowalski, M. Włoch, S.A. Kucharski, M. Musiał, "Experimental and theoretical UV characterizations of acetylacetone and its isomers", J. Phys. Chem. A, 110, 3920 (2006).

23. Christopher J. Cramer, Marta Włoch, Piotr Piecuch, Cristina Puzzarini, Laura Gagliardi, "Theoretical models on the Cu2O2 torture track. Mechanistic implications for oxytyrosinase and small-molecule analogs", J. Phys. Chem. A, 110, 1991 (2006).

22. Marta Włoch, Maricris D. Lodriguito, Piotr Piecuch, Jeffrey R. Gour, "Two new classes of noniterative coupled-cluster methods derived from the method of moments of coupled-cluster equations", Mol. Phys., 104, 2149 (2006).

21. Jeffrey R. Gour, Piotr Piecuch, Morten Hjorth-Jensen, Marta Włoch, David J. Dean, "Coupled-cluster calculations for valence systems around 16O", Phys. Rev. C, 74, 024310 (2006).

20. Jeffrey R. Gour, Piotr Piecuch, Marta Włoch, "Extension of the active-space equation-of-motion coupled-cluster methods to radical systems: The EA-EOMCCSDt and IP-EOMCCSDt approaches", Int. J. Quantum Chem., 106, 2854 (2006).

19. Maricris D. Lodriguito, Karol Kowalski, Marta Włoch, Piotr Piecuch, "Noniterative coupled-cluster methods employing multi-reference perturbarion theory wave functions", J. Mol. Struct. THEOCHEM, 771, 89 (2006).

18. Piotr Piecuch, Marta Włoch, Maricris D. Lodriguito, Jeffrey R. Gour, "Noniterative coupled-cluster methods for excited electronic states", Progress in Theoretical Chemistry and Physics, edited by J. P. Julien, J. Maruani, D. Mayou, S. Wilson, G. Delgado-Barrio, Springer, 15, 45 (2006).

17. Piotr Piecuch, Marta Włoch, Jeffrey R. Gour, Armagan Kinal, "Single-reference, size-extensive, non-iterative coupled-cluster approach to bond breaking and biradicals", Chem. Phys. Lett., 418, 467 (2005).

16. Piotr Piecuch, Marta Włoch, "Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian", J. Chem. Phys., 123, 224105 (2005).

15. David J. Dean, Morten Hjorth-Jensen, Karol Kowalski, Piotr Piecuch, Marta Włoch, "Coupled cluster theory for nuclei", Condensed Matter Theories edited by J. Clark and R. Panoff, Nova Publishers 20 (2005).

14. David J. Dean, Morten Hjorth-Jensen, Karol Kowalski, Thomas Papenbrock, Marta Włoch, Piotr Piecuch, "Coupled cluster approaches to nuclei, ground states and excited states” , Key Topics in Nuclear Structure, Proceedings of the 8th International Spring Seminar on Nuclear Physics edited by A. Covello, World Scientific, Singapore, 147 (2005).

13. Piotr Piecuch, Marta Włoch, Jeffrey R. Gour, David J. Dean, Morten Hjorth-Jensen, Thomas Papenbrock, "Bridging quantum chemistry and nuclear structure theory: Coupled-cluster calculations for closed-and open-shell nuclei", Nuclei and Mesoscopic Physics edited by V. Zelevinsky, AIP Press, 777, 28 (2005).

12. Marta Włoch, David J. Dean, Jeffrey R. Gour, Piotr Piecuch, Morten Hjorth-Jensen, Thomas Papenbrock, Karol Kowalski, "Ab initio coupled cluster calculations for nuclei using methods of quantum chemistry", Eur. Phys. J. A, 25, 485 (2005).

11. David J. Dean, Jeffrey R. Gour, Gaute Hagen, Morten Hjorth-Jensen, Karol Kowalski, Thomas Papenbrock, Piotr Piecuch, Marta Włoch, "Nuclear structure calculations with coupled cluster methods from quantum chemistry", Nucl. Phys. A, 752, 299 (2005).

10. Marta Włoch, David J. Dean, Jeffrey R. Gour, Morten Hjorth-Jensen, Karol Kowalski, Thomas Papenbrock, Piotr Piecuch, "Ab-initio coupled-cluster study of 16O", Phys. Rev. Lett., 94, 212501 (2005).

9. Marta Włoch, Jeffrey R. Gour, Piotr Piecuch, David J. Dean, Morten Hjorth-Jensen, Thomas Papenbrock, "Coupled-cluster calculations for ground and excited states of closed-and open-shell nuclei using methods of quantum chemistry", J. Phys. G:Nucl. Part. Phys., 31, 1291 (2005).

8. Jeffrey R. Gour, Piotr Piecuch, Marta Włoch, "Active-space equation-of-motion coupled-cluster methods for excited states of radicals and other open-shell systems: EA-EOMCCSDt and IP-EOMCCSDt", J. Chem. Phys., 123, 134113 (2005).

7. Karol Kowalski, So Hirata, Marta Włoch, Piotr Piecuch, Theresa L. Windus, "Active-space coupled-cluster study of electronic states of Be3", J. Chem. Phys., 123, 074319 (2005).

6. Marta Włoch, Jeffrey R. Gour, Karol Kowalski, Piotr Piecuch, "Extension of renormalized coupled-cluster methods including triple excitations to excited electronic states of open-shell molecules", J. Chem. Phys., 122, 214107 (2005).

5. Rajat K. Chaudhuri, Karl F. Freed, Gabriel Hose, Piotr Piecuch, Karol Kowalski, Marta Włoch, Sudip Chattopadhyay, Debashis Mukherjee, Zoltan Rolik, Agnes Szabados, Gabor Toth, Peter R. Surjan, "Comparison of low-order multireference many-body perturbation theories", J. Chem. Phys., 122, 134105 (2005).

4. Marta Włoch, Monika Musiał, Stanisław A. Kucharski, "Connected triple excitations in the equation-of-motion coupled cluster calculations of the energies and properties of excited states: HCN molecule", Comput. Met. Sci. Tech., 9, 163 (2003).

3. Marta Włoch, Stanisław A. Kucharski, "Approximate ground state wave function in the full EOMCCSDT calculations", Annals of Pol. Chem. Soc., 2, 918 (2003).

2. Marta Włoch, Monika Musiał, Stanisław A. Kucharski, "Equation-of-motion coupled-cluster method with full inclusion of the triple excitations", Annals of Pol. Chem. Soc., 1, 255 (2001).

1. Stanisław A. Kucharski, Marta Włoch, Monika Musiał, Rodney J. Bartlett, "Coupled cluster theory for excited electronic states: the full EOM-CCSDT method", J. Chem. Phys., 115, 8263 (2001).

 

 

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