Education

• 1999-2003

Ph.D., Department of Theoretical Chemistry, Faculty of Mathematics, Physics and Chemistry, University of Silesia, Katowice, Poland; Advisor: Professor Stanisław A. Kucharski

• 2002-2003

Postgraduate Studies in Software Engineering, Institute of Computer Science, Jagiellonian University, Kraków, Poland

• 1994-1999

M.Sc., Faculty of Mathematics, Physics and Chemistry, University of Silesia, Katowice, Poland (A average)

 Experience

• 2007-present

Assistant Professor, Department of Chemistry, Michigan Technological University, Houghton, Michigan, USA

• 2006-2007

Research Assistant Professor, Department of Chemistry, Michigan State University, East Lansing, Michigan, USA, Prof. P. Piecuch's group

• 2003-2006

Postdoctoral Research Associate, Department of Chemistry, Michigan State University, East Lansing, Michigan, USA, Prof. P. Piecuch's group

• April 2005
  

Visiting Scientist, Ames Laboratory, Iowa State University, Ames, Iowa, USA,
Prof. M. Gordon's group

• March 2001-May 2001
  

Visiting Scientist, Quantum Theory Project, University of Florida, Gainesville, Florida, USA, Prof. R.J. Bartlett's group

• 1999-2002

Research and Teaching Assistant, Department of Theoretical Chemistry, Faculty of Mathematics, Physics and Chemistry, University of Silesia, Katowice, Poland,
Prof. S.A. Kucharski's group  

Awards and Honors 

• 2002-2003

State Committee for Scientific Research (KBN), Poland, Competitive Grant to Pursue Ph.D. Research

• 1995-1999

University of Silesia, Katowice, Poland, Competitive Fellowship to Pursue Undergraduate Education

Societies

Polish Chemical Society

American Chemical Society

Synergistic Activities

Co-author of the electronic structure package GAMESS -The General Atomic and Molecular Structure System (Coupled-Cluster codes; registered user base over 16,000)

Research Interests

quantum theory of molecular electronic structure and nuclear structure; new ab initio methods; diagrammatic and algebraic methods for many-body systems; development of new algorithms and new, effcient, fully vectorized computer codes for standard and completely renormalized coupled cluster methods for singlet as well as non-singlet ground and excited states of many-electron and other many-fermion systems, including atoms, molecules, and nuclei; accurate calculations of molecular potential energy surfaces for the ground and excited states; one-electron properties, including one-electron density matrices, dipole, and transition dipole moments; application of the standard and renormalized coupled cluster techniques to the study of ground– and excited-state energies and properties of nuclei exploiting modern nucleon-nucleon interactions; computational exploration of chemical reaction mechanisms, particulary those involving biradical species, e.g. reaction pathways for cycloaddition of several cyclic strained alkynes with ethylene and its analogs, mechanism and activation barriers for the geometric and optical isomerizations of cyclopropane, O-O bond activation by metalloenzymes involving copper.

Meetings Organized

Co-organizer of the Austrian-Czech-Polish-Slovak Symposium on Quantum Chemistry, Ustroń-Jaszowiec, Poland, 27-30 September 2001

Co-organizer of the 36th Midwest Theoretical Chemistry Conference, Michigan State University, East Lansing, Michigan, USA, 17-19 June, 2004

Lectures

• "Coupled-cluster equation-of-motion method with full inclusion of the connected triple excitations", Quantum Theory Project, University of Florida, Gainesville, Florida, USA, 4th April 2001.
• "The open-shell extension of the renormalized equation of motion coupled-cluster method and its applications to many-electron and other many-fermion systems", Ames Laboratory/Iowa State University, Ames, Iowa, USA, 19th April 2005.
• "Large-scale ab initio quantum calculations for molecules, radicals, and atomic nuclei using HPCC computer system", National Superconducting Cyclotron Laboratory/Michigan State University, East Lansing, Michigan, USA, 8th October 2005.
• "Nuclear Shell Model Applications", School on Tools and Toys of Nuclear Astrophysics, The Joint Institute for Nuclear Astrophysics, Michigan State University, East Lansing, Michigan, USA, 14th February 2006.
• "Renormalized Coupled-Cluster Approaches: Practical Computational Tools for Accurate Studies of Bond Breaking, Biradicals, and Excited Electronic States", California State University Long Beach, Long Beach, California, USA, 28th November 2006.
• "Renormalized Coupled-Cluster Approaches: Practical Computational Tools for Accurate Studies of Bond Breaking, Biradicals, and Excited Electronic States", Ball State University, Muncie, Indiana, USA, 11th December 2006.
• "Renormalized Coupled-Cluster Approaches: Practical Computational Tools for Accurate Studies of Bond Breaking, Biradicals, and Excited Electronic States", Michigan Technological University, Houghton, Michigan , USA, 13th December 2006.
• "Accurate Quantum Calculations for Many-Body Systems", House/Rekhi presentation as part of computing initiative proposal, Michigan Technological University, Houghton, Michigan, USA, 25th March 2008.
• "Recent Developments and Applications of the Renormalized Coupled-Cluster Methods", Thirteenth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XIII), East Lansing, Michigan, USA, 8th July 2008.
• "Recent Developments and Applications of the Renormalized Coupled-Cluster Methods",Canadian Society for Chemistry Symposium on Static Electron Correlation (CSC 2009), Hamilton, Ontario, Canada, 1st June 2009.

Poster Presentations

• Marta Włoch, Stanisław A. Kucharski "Coupled-cluster equation-of-motion method with full inclusion of the connected triple excitations", Third European Conference on Computational Chemistry, Budapeszt, Hungary, 4-8 September 2000.
• Marta Włoch, Stanisław A. Kucharski "The EOM method based on the CCSDT model of the coupled-cluster theory.” PTChem and SITPChem Meeting, Łódź, Poland, 10-15 September 2000.
• Marta Włoch, Stanisław A. Kucharski "Excited states of the molecules in the computations including T3 operator", XLIV PTChem and SITPChem Meeting, Katowice, Poland, 9-13 September 2001.
• Marta Włoch, Stanisław A. Kucharski, Rodney J. Bartlett, "Coupled-cluster theory for excited electronic states with full inclusion of the triple excitations: EOM-CCSDT method", Austrian-Czech-Polish-Slovak Symposium on Quantum Chemistry, Ustroń-Jaszowiec, Poland, 27-30 September 2001.
• Marta Włoch, Stanisław A. Kucharski "The triple excitation corrections in coupled cluster theory for excited electronic states: the full EOM-CCSDT method.", 1st Central European Symposium on Theoretical Chemistry, Zwettl, Austria, 28-30 October 2002.
• Marta Włoch, Stanisław A. Kucharski "Electronic excitations energies based on the coupled-cluster method with full inclusion of the connected triple excitations” XLVI PTChem and SITPChem Meeting, Lublin, Poland, 15-18 September 2003.
• Marta Włoch, Stanisław A. Kucharski "Electronic excitations energies based on the coupled-cluster method with full inclusion of the connected triple excitations", Central European Symposium on Theoretical Chemistry, Nove Hrady, Czech Republic, 25-28 September 2003.
• Karol Kowalski, Marta Włoch, Piotr Piecuch, "Effcient implementation of the standard and renormalized equation of motion coupled-cluster methods in GAMESS", 36th Midwest Theoretical Chemistry Conference, East Lansing, Michigan, USA, 17-19 June 2004.
• Marta Włoch, Piotr Piecuch, "The open-shell extension of the renormalized equation of motion coupled-cluster method and its applications to many-electron and other many-fermion systems", 45th Sanibel Symposium, St. Simons Island, Georgia, USA, 5-11 March 2005.
• Marta Włoch, Jeffrey R. Gour, Piotr Piecuch, "The completely renormalized coupled-cluster approximayions exploiting the right and left eigenstates of the similarity-transformed hamiltonian", Fifth Congress of the International Society for Theoretical Chemical Physics, New Orleans, Louisiana, USA, 20-26 July 2005.
  
• Marta Włoch, Piotr Piecuch, "Extension of renormalized coupled-cluster methods including triple excitations to ground and excited electronic states of open-shell molecules", XIIth International Congress of Quantum Chemistry, Kyoto, Japan, 21-26 May 2006.
• Marta Włoch, Armagan Kinal, Jeffrey R. Gour, Piotr Piecuch, "Single-reference, size-extensive, non-iterative coupled-cluster approaches to bond breaking and biradicals", XIIth International Congress of Quantum Chemistry, Kyoto, Japan, 21-26 May 2006.

Talks and Posters Presented by Co-authors

• P. Piecuch, K. Kowalski, D.J. Dean, M. Hjorth-Jensen, T. Papenbrock, and M. Włoch, "Coupled Cluster Calculations of Ground and Excited States of Nuclei", International Conference on Exotic Nuclei and Atomic Masses, ENAM-04, Pine Mountain, Georgia, USA, September 12-16, 2004 [invited contributed talk given by P. Piecuch].
• P. Piecuch, K. Kowalski, M. Włoch, and M. Lodriguito, "Non-Iterative Coupled-Cluster Methods For Accurate Calculations of Excited Electronic States", Ninth European Workshop on Quantum Systems in Chemistry and Physics, QSCP-IX, Les Houches, renoble, France, September 25-30, 2004 [invited talk given by P. Piecuch].
• P. Piecuch, M. Włoch, D.J. Dean, J.R. Gour, M. Hjorth-Jensen, K. Kowalski, and T. Papenbrock, "Coupled Cluster Calculations of Ground and Excited States of Nuclei", Ninth European Workshop on Quantum Systems in Chemistry and Physics, QSCP-IX, Les Houches, Grenoble, France, September 25-30, 2004 [invited talk given by P. Piecuch].
• P. Piecuch, K. Kowalski, M. Włoch, J.R. Gour, M.J. McGuire, P.-D. Fan, A. Kinal, and  M. Lodriguito, "Noniterative Coupled-Cluster Methods for Bond Breaking, Diradicals, and Excited Electronic States", 7th World Congress of Theoretically Oriented Chemists (WATOC05), Cape Town, South Africa, January 16-21, 2005. [invited talk given by P. Piecuch].
• D.J. Dean, J.R. Gour, G. Hagen, M. Hjorth-Jensen, K. Kowalski, T. Papenbrock, P. Piecuch, and M. Włoch, "Challenges for Nuclear Structure: From Stable to Weakly Bound Nuclei", International Symposium on Correlation Dynamics in Nuclei – on the Occasion of the 50th Anniversary of the Configuration Mixing Theory of Arima and Horie, CDN05, Tokyo, Japan, January 31-February 4, 2005 [invited talk given by M. Hjorth-Jensen].
• M.D. Lodriguito, K. Kowalski, M. Włoch, and P. Piecuch, "Method of Moments of Coupled-Cluster Equations Employing the Multireference Perturbation Theory", the 45th Sanibel Symposium on Forefront Theory and Computation in Quantum Chemistry, Condensed Matter and Chemical Physics, Nanoscience, Quantum Biochemistry and Biophysics,” St. Simons Island, Georgia, USA, March 5-11, 2005 [poster presented by M. Lodriguito].
• P. Piecuch, M. Włoch, J.R. Gour, and K. Kowalski, "Renormalized and Active-Space Coupled-Cluster Methods: Two Approaches to Electronic Quasi-Degeneracies and Open-Shell Problems", Fifth Congress of the International Society for Theoretical Chemical Physics (ICTCP-V), New Orleans, Louisiana, USA, July 20-26, 2005 [invited plenary talk given by P. Piecuch].
• J.R. Gour, M. Włoch, and P. Piecuch, "The Active-Space Equation-of-Motion Coupled-Cluster Method for Electron-Attached and Ionized States", Fifth Congress of the International Society for Theoretical Chemical Physics (ICTCP-V), New Orleans, Louisiana, USA, July 20-26, 2005 [poster presented by J.R. Gour].
• S. Coussan, A. Trivella, C. Manca, Y. Ferro, M. Rajzmann, R. Wieczorek, P. Piecuch, K. Kowalski, M. Włoch, S.A. Kucharski, M. Musiał, and P. Roubin, "Acetylacetone Trapped in Inert Matrices: UV and IR Photo-Induced Isomerization and Theoretical Reactional Pathways", The conference "MATRIX-2005, The Physics and Chemistry of Matrix Isolated Species", Funchal, Portugal, July 24-29, 2005 [contributed talk given by S. Coussan].
• P. Piecuch, M. Włoch, J.R. Gour, K. Kowalski, A. Kinal, M. Lodriguito, and M.J. McGuire, Noniterative Coupled-Cluster Methods for Bond Breaking, Diradicals, and Excited Electronic States", The symposium "Theoretical Determination of Energy Landscapes: Methodology and Applications", 230th American Chemical Society National Meeting, Washington, DC, USA, August 28-September 1, 2005. [invited talk given by P. Piecuch].
• P. Piecuch, M. Włoch, and J.R. Gour, "Renormalized and Active-Space Coupled-Cluster Methods: Two Approaches to Quasi-Degeneracies and Open-Shell Problems", Conference on Microscopic Approaches to Many-Body Theory, in honor of Professor Raymond Bishop, The University of Manchester, Manchester, U.K., August 31-September 3, 2005 [invited talk given by P. Piecuch].
• P. Piecuch, J.R. Gour, M. Włoch, and K. Kowalski, "Active-Space Coupled-Cluster Method: An Inexpensive and Highly Accurate Approach to Electronic Quasi-Degeneracies and Open-Shell Problems", Tenth European Workshop on Quantum Systems in Chemistry and Physics, QSCP-X, Carthage, Tunisia, September 1-7, 2005 [invited talk given by P. Piecuch].
• P. Piecuch, M. Włoch, and J.R. Gour, "Method of Moments of Coupled-Cluster Equations and Renormalized Coupled-Cluster Approaches to Bond Breaking: A Biorthogonal Size Extensive Formulation", Tenth European Workshop on Quantum Systems in Chemistry and Physics, QSCP-X, Carthage, Tunisia, September 1-7, 2005 [poster presented by P. Piecuch].
• P. Piecuch, M. Włoch, J.R. Gour, and A. Kinal, "Advances in electronic structure theory: single-reference methods for multi-reference problems", XIIth International Congress of Quantum Chemistry, Kyoto, Japan, May 21-26, 2006 [invited talk given by P. Piecuch].
• P. Piecuch, M. Włoch, J. R. Gour, D. J. Dean, T. Papenbrock, M. Hjorth-Jensen, "Bridging quantum chemistry and nuclear structure theory: Coupled-cluster calculations for closed- and open-shell nuclei", XIIth International Congress of Quantum Chemistry, Kyoto, Japan, May 21-26, 2006 [poster presented by P. Piecuch].
• J. R. Gour, P. Piecuch, M. Włoch, "Active-space equation-of-motion coupled-cluster methods for ground and excited states of radicals", XIIth International Congress of Quantum Chemistry, Kyoto, Japan, May 21-26, 2006 [poster presented by J. R. Gour].
• A. Kinal, M. J. McGuire, M. Włoch, and P. Piecuch, "Completely renormalized coupled-cluster and MRCI studies of the thermal stereomutations of cyclopropane", 38th Midwest Chemistry Conference, Columbus, Ohio, USA, June 15-17, 2006 [contributed talk given by A. Kinal].
• M. D. Lodriguito, M. Włoch, and P. Piecuch, "Non-iterative coupled-cluster methods employing multireference perturbation theory wave functions", 38th Midwest Chemistry Conference, Columbus, Ohio, USA, June 15-17, 2006 [poster presented by M. D. Lodriguito].
• P. Piecuch, M. Włoch, A. Kinal, and J.R. Gour, "Advancesin electronic structure theory: single-reference methods formulti-reference problems", Eleventh European Workshop on Quantum Systems in Chemistry and Physics, QSCP-XI, St. Petersburg, Russia, August 20-25, 2006 [invited talk given by P. Piecuch].
• P. Piecuch, M. Włoch, J.R. Gour, D.J. Dean, T. Papenbrock, and M. Hjorth-Jensen, "Bridging quantum chemistry and nuclear structure theory: coupled-cluster calculations for closed- and open-shell nuclei", Eleventh European Workshop on Quantum Systems in Chemistry and Physics, QSCP-XI, St. Petersburg, Russia, August 20-25, 2006 [poster presented by P. Piecuch].
• P. Piecuch, J.R. Gour, and M. Włoch, "Active-space equation-of-motion coupled-cluster methods for ground and excited states of radicals", Eleventh European Workshop on Quantum Systemsin Chemistry and Physics, QSCP-XI, St. Petersburg, Russia, August 20-25, 2006 [poster presented by P. Piecuch].
• P. Piecuch, M. Włoch, and J.R. Gour, "Advances in Electronic Structure Theory: Single-Reference Methods for Multi-Reference Problems", International Conference "Recent Trends in Many-Body Methods for Electronic Structure and Properties of Atoms and Molecules", Bhubaneswar and Puri, Orissa, India, January 11-13, 2007 [invited talk given by P. Piecuch].
• P. Piecuch, J.R. Gour, and M. Włoch, "Active-Space Coupled-Cluster Methods for Bond Breaking, Excited Electronic States, and Open-Shell Systems", International Conference "Practicing Chemistry with Theoretical Tools, on the Occasion of Professor Mark S.Gordon's 65th Birthday", Kihei, Hawaii, USA, January 15-18, 2007 [invited talk given by P. Piecuch].
• M. Horoi, J.R. Gour, M. Włoch, M.D. Lodriguito, P. Piecuch, and B.A. Brown, "Coupled-Cluster and Configuration-Interaction Calculations for Heavy Nuclei", Session X16, "Nuclear Theory II", 2007 Americal Physical Society April Meeting, Jacksonville, Florida, USA, April 14-17, 2007 [talk given by M. Horoi].
• P. Piecuch, M. Włoch, J.R. Gour, and A. Kinal "Advances in Electronic Structure Theory: Single-Reference Methods for Multi-Reference Problems", 39th Midwest Theoretical Chemistry Conference, Indiana University, Bloomington, Indiana, USA, June28-30, 2007 [invited talk given by P. Piecuch].
• P. Piecuch, M. Włoch, J.R. Gour, J.J. Lutz, and A. Kinal, "Renormalized Coupled-Cluster Methods: Theoretical Foundations and Applications to Radicals, Biradicals, and Bond Breaking", Twelfth European Workshop on Quantum Systems in Chemistry and Physics, QSCP-XII, London, U.K., August 30 - September 5, 2007 [invited talk given by P. Piecuch].
• P. Piecuch, M. Włoch, J.R. Gour, J.J. Lutz, and A. Kinal, "Renormalized Coupled-Cluster Methods: Theoretical Foundations and Applications to Radicals, Biradicals, Reaction Pathways, and Photochemistry", "IXth International Conference on Molecular Spectroscopy: From Molecules to Molecular Biological Systems and Molecular Materials, Role of Molecular Interactions and Recognition", Wrocław/Ladek-Zdrój, Poland, September 13-18, 2007 [invited talk given by P. Piecuch].
• J.R. Gour, M. Włoch, and P. Piecuch, in collaboration with B.A. Brown, D.J. Dean, M.Hjorth-Jensen, M. Horoi, T. Papenbrock, and R. Roth, "Bridging Quantum Chemistry and Nuclear Structure Theory: Coupled-Cluster Calculations for Closed- and Open- Shell Nuclei", 2nd Workshop on Nuclei and Mesoscopic Physics, WNMP07, Michigan State University, East Lansing, Michigan, USA, October 20-22, 2007 [poster presentedby J.R. Gour].
• J.R. Gour, P. Piecuch, and M. Włoch, "Active-Space Equation-of-Motion Coupled-Cluster Methods for Ground and Excited States of Radicals", 2nd Workshop on Nuclei and Mesoscopic Physics, WNMP07, Michigan State University, East Lansing, Michigan, USA, October 20-22, 2007 [poster presented by J.R. Gour].
• M. Włoch, J.R. Gour, A. Kinal, and P. Piecuch, "Single-Reference, Size-Extensive, Non-Iterative Coupled-Cluster Approaches to Bond Breaking and Biradicals", 2nd Workshop on Nuclei and Mesoscopic Physics, WNMP07, Michigan State University, East Lansing, Michigan, USA, October 20-22, 2007 [poster presented by J.R. Gour].
• Y. Ge, M.S. Gordon, P. Piecuch, M. Włoch, and J.R. Gour, "Breaking Bonds of Open-Shell Species with the Restricted Open-Shell Size Extensive Left Eigenstate Completely Renormalized Coupled-Cluster Method", The symposium "Electronic Structure and Reaction Dynamics of Open-shell Species", 235th American Chemical Society National Meeting, New Orleans, Louisiana, USA, April 6-10, 2008 [contributed talk given by Y. Ge].
• P. Piecuch, M. Włoch, and J.R. Gour, "Renormalized Coupled-Cluster Methods: Theoretical Foundations and Extension to Open-Shell Systems", The symposium "Electronic Structure and Reaction Dynamics of Open-shell Species",235th American Chemical Society National Meeting, New Orleans, Louisiana, USA, April 6-10, 2008 [invited talk given by P. Piecuch].
• J.R. Gour, M. Włoch, and P. Piecuch, "Bridging Quantum Chemistry and Nuclear Structure Theory: Coupled-Cluster Calculations for Closed- and Open-Shell Nuclei", Thirteenth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XIII), East Lansing, Michigan, USA, July 6-12, 2008 [poster presented by J.R. Gour].
• P. Piecuch, M. Włoch, J.R. Gour, and Wei Li, "Renormalized Coupled-Cluster Methods: Theoretical Foundations and Extension to Open-Shell and Large Systems", Sixth Congress of the International Society for Theoretical Chemical Physics (ICTCP-VI), Vancouver, British Columbia, Canada, July 19-24, 2008 [invited plenary talk given by P.Piecuch].
• P. Piecuch, M. Włoch, J.R. Gour, Wei Li, "Renormalized Coupled-Cluster Methods: Theoretical Foundations and Extension to Open-Shell and Large Systems", 8th World Congress of Theoretically Oriented Chemists (WATOC08), Eighth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC 2008), Sydney, Australia, September 14-19, 2008 [invited talk given by P.Piecuch].
• P. Piecuch, Wei Li, J.R. Gour, and M. Włoch, "Renormalized Coupled-Cluster Methods: Theoretical Foundations and Extension to Open-Shell and Large Systems", The International Conference on Theory and Applications of Computational Chemistry 2008 (TACC 2008), Shanghai, China, September 23-27, 2008 [invited plenary talk given by P.Piecuch].
• P. Piecuch, J.R. Gour, Wei Li, M. Włoch, and K. Kowalski, "Dealing with Strong ElectronCorrelations in Quantum Chemistry via Renormalized, Active-Space,and Multi- Reference Coupled-Cluster Methods", The symposium "NewDevelopments in Strongly Correlated Electrons", 238th AmericanChemical Society National Meeting, Washington, DC, USA, August 16-20, 2009 [invited talk given by P. Piecuch].

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