个人简介

M.Sc., 1983, Univ. of Wro-claw (Poland) Ph.D., 1988, Univ. of Wro-claw Postdoctoral Fellow, 1988-91, Univ. of Waterloo (Can-ada) Adjunct, 1990-92, Univ. of Wroclaw Post-doc-toral Associate, 1992-93, Univ. of Arizona Visiting Assistant Professor, 1994-95, Univ. of Waterloo Visiting Assistant Professor, 1995-97, Univ. of Toronto Post-doc-toral Associate, 1997-98, Univ. of Florida Adjunct Assistant Professor, 2000-2003, Univ. of Waterloo Alfred P. Sloan Research Fellow, 2002-04 Invited Fellow of JSPS and Vis. Prof., 2005, Kyoto Univ. (Japan) Vis. Prof., Univ. of Coimbra (Portugal), 2006 Palit Memorial Lecture, IACS, Kolkata, 2007 Elected Member, Eur. Acad. of Arts, Sciences and Humanities, Paris, France Fellow of the American Physical Society. Fellow of the American Association for the Advancement of Science Invited Prof., Inst. for Molecular Sci., Okazaki (Japan), 2012-13 AwardOrganizationDivisionLevel CodeType CodeStart DateEnd Date Distinguished Fellow of the Collegium of Eminent ScientistsThe Kosciuszko FoundationProfessionalHonors2015 Co-organizerSymposium “Recent Progress in Molecular Theory for Excited-State Electronic Structure and Dynamics” at Pacifichem 2015ProfessionalAdministration2015 Outstanding ReviewerChemical Physics Letters (Elsevier publication)ProfessionalHonors20142016 Adjunct ProfessorMichigan State UniversityProfessionalFaculty Position20142017 International Scientific Committee18th International Workshop Quantum Systems in Chemistry and Physics, Paraty (Rio de Janeiro), BrazilProfessionalAdministration2013 International Advisory Board8th Congress of the International Society for Theoretical Chemical Physics, Budapest, HungaryProfessionalAdministration2013 Co-editorProgress in Theoretical Chemistry and Physics, Volume 22 (2012)ProfessionalEditorial2012 Co-editorProgress in Theoretical Chemistry and Physics, Volume 26 (2012)ProfessionalEditorial2012 Invited Professor and ScientistInstitute for Molecular Science, Okazaki, JapanProfessionalHonors20122013 International Scientific Committee17th International Workshop Quantum Systems in Chemistry and Physics, Turku, FinlandProfessionalAdministration2012 Guest Co-editorInternational Journal of Quantum Chemistry, Volume 111, Issue 2 (2011)ProfessionalEditorial2011 International Scientific Committee16th International Workshop Quantum Systems in Chemistry and Physics, Kanazawa, JapanProfessionalAdministration2011 International Scientific Committee7th Congress of the International Society for Theoretical Chemical Physics, Tokyo, JapanProfessionalAdministration2011 Elected FellowAmerican Association for the Advancement of ScienceProfessionalHonors2011 Editorial BoardHandbook of Research on Computional and System Biology: Interdisciplinary ApplicationsProfessionalEditorial2010 International Scientific Committee15th International Workshop Quantum Systems in Chemistry and Physics, Cambridge, UKProfessionalAdministration2010 International Scientific Committee14th International Workshop Quantum Systems in Chemistry and Physics, San Lorenzo de El Escorial, Madrid, SpainProfessionalAdministration2009 Editorial BoardResearch Letters in Physical ChemistryProfessionalEditorial20092009 Co-editorProgress in Theoretical Chemistry and Physics, Volume 19 (2009)ProfessionalEditorial2009 Co-editorProgress in Theoretical Chemistry and Physics, Volume 20 (2009)ProfessionalEditorial2009 Editorial BoardAdvances in Physical ChemistryProfessionalEditorial2009 International Scientific Committee6th Congress of the International Society for Theoretical Chemical Physics, Vancouver, CanadaProfessionalAdministration2008 Co-editorProgress in Theoretical Chemistry and Physics, Volume 18 (2008)ProfessionalEditorial2008 Elected FellowAmerican Physical SocietyProfessionalHonors2008 Organizer13th International Workshop Quantum Systems in Chemistry and Physics, Lansing, MichiganProfessionalAdministration2008 Co-organizer6th Congress of the International Society for Theoretical Chemical Physics, Vancouver, CanadaProfessionalAdministration2008 Co-editorAIP Conference Proceedings, Volume 995ProfessionalEditorial2008 International Scientific Committee13th International Workshop Quantum Systems in Chemistry and Physics, Lansing, MichiganProfessionalAdministration2008 Editorial BoardInterdisciplinary Sciences: Computional Life SciencesProfessionalEditorial2008 International Advisory Committee9th Conference Molecular Spectroscopy, Wroclaw-Ladek-Zdroj, PolandProfessionalAdministration2007 International Scientific Committee12th International Workshop Quantum Systems in Chemistry and Physics, London, UKProfessionalAdministration2007 University Distinguished ProfessorMichigan State UniversityDepartment of ChemistryProfessionalHonors2007 Editorial BoardOpen Chemical Physics ReviewsProfessionalEditorial20072009 Editorial BoardProgress in Theoretical Chemistry and PhysicsProfessionalEditorial2007 Guest Co-editorInternational Journal of Quantum Chemistry, Volume 107, Issue 14 (2007)ProfessionalEditorial2007 The S.R. Palit Memorial LectureIndian Association for the Cultivation of Science, Kolkata, IndiaProfessionalHonors2007 Co-organizer2nd Workshop on "Nuclei and Mesoscopic Physics", East Lansing, MichiganProfessionalAdministration2007 Editorial BoardThe Open Chemical Physics JournalProfessionalEditorial2007 Visiting ProfessorUniversity of Coimbra, PortugalDepartment of ChemistryProfessionalHonors20062006 International Scientific Committee11th International Workshop Quantum Systems in Chemistry and Physics, St. Petersburg, RussiaProfessionalAdministration2006 Invitation Fellowship and Visiting ProfessorshipJapan Society for the Promotion of Science, Kyoto University, JapanProfessionalHonors20052005 Editorial BoardJournal of Computational Methods in Science and EngineeringProfessionalEditorial2005 Editorial BoardInternational Journal of Quantum ChemistryProfessionalEditorial2005 Co-organizerWorkshop "Nuclei and Mesoscopic Physics", East Lansing, MichiganProfessionalAdministration2004 Adjunct ProfessorMichigan State UniversityDepartment of Physics and AstronomyProfessionalFaculty Position20042010 Organizer36th Midwest Theoretical Chemistry Conference, East Lansing, MichiganProfessionalAdministration2004 QSCP Promising Scientist PrizeCentre de Mecanique Ondulatoire Appliquee, FranceProfessionalHonors2004 ProfessorMichigan State UniversityDepartment of ChemistryProfessionalFaculty Position2004 Elected Corresponding MemberEuropean Academy of Sciences, Arts, and Humanities, FranceProfessionalHonors2003 OrganizerWorkshop "High-Performance Computer Center at Michigan State University"ProfessionalAdministration2003 Adjunct Associate ProfessorMichigan State UniversityDepartment of Physics and AstronomyProfessionalFaculty Position20032004 Associate ProfessorMichigan State UniversityDepartment of ChemistryProfessionalFaculty Position20022004 Alfred P. Sloan Research FellowshipAlfred P. Sloan FoundationProfessionalHonors20022004 Young Investigator AwardWiley-International Journal of Quantum ChemistryProfessionalHonors2000 Adjunct Assistant ProfessorUniversity of Waterloo, CanadaDepartment of Applied MathematicsProfessionalFaculty Position20002003 Assistant ProfessorMichigan State UniversityDepartment of ChemistryProfessionalFaculty Position19982002 Postdoctoral Research AssociateUniversity of FloridaDepartment of Chemistry (QTP)PostdoctoralFellowship19971998 Visiting Assistant ProfessorUniversity of Toronto, CanadaDepartment of ChemistryProfessionalFaculty Position19951997 Visiting Assistant ProfessorUniversity of Waterloo, CanadaDepartment of Applied MathematicsProfessionalFaculty Position19941995 Award for ResearchThe Polish Chemical SocietyProfessionalHonors1992 Postdoctoral Research AssociateUniversity of ArizonaDepartment of ChemistryPostdoctoralFellowship19921993 The President of the University of Wroclaw Award for ResearchUniversity of Wroclaw, PolandProfessionalHonors1991 Award for Outstanding Doctoral DissertationThe Minister of National Education of PolandGraduateHonors1989 Ph.D.University of Wroclaw, PolandFaculty of ChemistryGraduateDegree1988 Postdoctoral FellowUniversity of Waterloo, CanadaDepartment of Applied MathematicsPostdoctoralFellowship19881991 The President of the University of Wroclaw Award for ResearchUniversity of Wroclaw, PolandGraduateHonors1987 The President of the University of Wroclaw Award for ResearchUniversity of Wroclaw, PolandGraduateHonors1986 Award for ResearchThe Polish Chemical SocietyProfessionalHonors1986 The President of the University of Wroclaw Award for ResearchUniversity of Wroclaw, PolandGraduateHonors1985 The President of the University of Wroclaw Award for ResearchUniversity of Wroclaw, PolandGraduateHonors1983 Award for the Best Master of Science Dissertation in Poland in Academic Year 1982-83The Polish Chemical SocietyGraduateHonors1983 M.S.University of Wroclaw, PolandFaculty of ChemistryGraduateDegree1983 Award for Undergraduate Research in Chemistry (twice)The Polish Academy of SciencesUndergraduateHonors1982

研究领域

Chemical Physics Inorganic Nuclear Organic Organometallic Physical Theoretical and Computational

(Research Description PDF - 1261 kb) My research program focuses on (i) ab initio quantum theory of molecular electronic structure and other many-body systems, (ii) molecular properties, spectroscopy, and photochemistry, (iii) reaction mechanisms and dynamics, and (iv) theory of intermolecular forces. We design and apply quantum-mechanical methods that enable precise determination of potential energy surfaces and property functions for both existing and hypothetical molecular species in their ground and excited states. We are also interested in accurate quantum calculations for strongly correlated systems, weakly interacting molecular clusters, and atomic nuclei. Quantum theory of molecular electronic structure. The key to understanding molecular electronic structure and dynamical behavior of molecules is an accurate assessment of the many-electron correlation effects. Our group focuses on the development and applications of new quantum-mechanical methods that include correlation, particularly on the coupled-cluster theory and its renormalized, active-space, extended, multi-reference, and response variants that allow us to study bond breaking, electronically excited states, electron-transfer processes, molecular properties in vibrationally and electronically excited states, and transition probability coefficients for various types of spectroscopy. We also develop local correlation coupled-cluster methods, which are characterized by the linear scaling of the CPU time with the system size and natural parallelism, and their multi-level extensions that can be applied to high accuracy ab initio calculations for systems with hundreds of atoms. Our primary interest is in high-accuracy methods that allow us to be predictive. We write computer codes for the standard and new coupled-cluster methods which are distributed world-wide through a popular electronic structure package GAMESS. Our methods are also available in NWChem. Many-body methods of quantum mechanics and nuclear physics. Our new ab initio methods for many-electron systems can be applied to other many-fermion systems, including atomic nuclei. We performed several highly successful ab initio coupled-cluster calculations for 4He, 16O, and valence systems around 16O using modern nucleon-nucleon interactions. We also carried out unprecedented coupled-cluster calculations for 56Ni and its isotopes. We are looking for the alternative approaches to accurate calculations for many-fermion systems with pair-wise interactions, including the use of two-body cluster expansions to represent the virtually exact many-fermion states. Molecular properties, spectroscopy, and photochemistry. We use linear-response coupled-cluster methods, along with other ab initio approaches, to calculate molecular multipole moments and (hyper)polarizabilities and the effect of nuclear motion on these properties. We use first-principles theories to obtain rovibrational and electronic spectra, including van der Waals precursors of photo-induced charge-transfer reactions. We have recently demonstrated that the lowest excited state of methylcobalamin should be interpreted as metal-to-ligand charge-transfer excitation and that azulene possesses the doubly excited state below the ionization threshold, which can drive multi-photon ionization experiments related to Rydberg fingerprint spectroscopy. Reaction mechanisms and dynamics. We performed successful computational studies for several important organic chemistry reactions, including the Cope rearrangement of 1,5-hexadiene, cycloaddition of cyclopentyne to ethyl-ene, thermal stereomutations of cyclopropane, and isomerization of bicyclo-[1.1.0]butane to buta-1,3-diene. We carried out unprecedented coupled-cluster calculations for CuO2 and Cu2O2 systems, relevant to oxygen activation by metalloenzymes, for photoisomerizations of acetylacetone, for diffusion of atomic oxygen on the silicon surface, for proton-transfer reactions between the dithiophosphinic acids and water molecules, relevant to nuclear waste management, for aerobic oxidation of methanol on gold nanoparticles, and for the Co-C bond dissociation in methylcobalamin, relevant to catalytic properties of B12. We also studied the photo-induced charge-transfer (“harpooning”) reactions between alkali and alkaline earth metal atoms and halides. In particular, we combined ab initio and dynamical approaches to characterize quasi-bound states of van der Waals molecules that are precursors of these reactions. Intermolecular interactions. Intermolecular potentials are a necessary ingredient for the determination of the structure, stability, and dynamics of weakly bound clusters and condensed phases. We are interested in pair-wise non-additive interactions, which are important when three or more atoms or molecules interact, and study interactions in dimers.

近期论文

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Doubly Electron-Attached and Doubly Ionized Equation-of-Motion Coupled-Cluster Methods with 4-particle-2-hole and 4-hole-2-particle Excitations and their Active-Space Extensions, J. Shen and P. Piecuch, J. Chem. Phys. 2013, 138, 194102. Communication: Existence of the Doubly Excited State that Mediates the Photoionization of Azulene, P. Piecuch, J.A. Hansen, D. Staedter, S. Faure, and V. Blanchet, J. Chem. Phys. 2013, 138, 201102. Communication: Determining the Lowest-Energy Isomer of Au8 : 2D, or not 2D, J.A. Hansen, P. Piecuch, and B.G. Levine, J. Chem. Phys. 2013, 139, 091101. Aerobic Oxidation of Methanol to Formic Acid on Au8–: Benchmark Analysis Based on Completely Renormalized Coupled-Cluster and Density Functional Theory Calculations, J.A. Hansen, M. Ehara, and P. Piecuch, J. Phys. Chem. A 2013, 117, 10416. Evaluation of Density Functional Methods on the Geometric and Energetic Descriptions of Species Involved in Cu+-Promoted Catalysis, C.E.P. Bernardo, N.P. Bauman, P. Piecuch, and P.J. Silva, J. Mol. Model. 2013, 19, 5457. Extension of Coupled-Cluster Theory with a Non-iterative Treatment of Connected Triply Excited Clusters to Three-Body Hamiltonians, S. Binder, P. Piecuch, A. Calci, J. Langhammer, P. Navrátil, and R. Roth, Phys. Rev. C 2013, 88, 054319. Doubly Electron-Attached and Doubly Ionised Equation-of-Motion Coupled-Cluster Methods with Full and Active-Space Treatments of 4-particle-2-hole and 4-hole-2-particle Excitations: The Role of Orbital Choices, J. Shen and P. Piecuch, Mol. Phys. 2014, 112, 868