Making and breaking chemical bonds in gas and condensed phases: Theory and Applications



"Every attempt to employ mathematical methods in the study of chemical questions must be considered profoundly irrational and contrary to the spirit of chemistry. If mathematical analysis should ever hold a prominent place in chemistry - an aberration which is happily almost impossible - it would occasion a rapid and widespread degeneration of that science."
A. Comte (1830)

An international symposium entitled "Making and breaking chemical bonds in gas and condensed phases: Theory and Applications" will be held at the 226th National ACS Meeting in New York during September 7-11, 2003. The symposium will highlight recent developments in electronic structure methodology targeting the description of bond-breaking processes. The symposium views bond-breaking in the broadest possible terms, ranging from small gas phase molecules that can be studied with the most accurate quantum chemical methods to materials and biomaterials that require innovative hybrid methods. Topics include multi-reference and coupled-cluster methods, density functional theory, extensions to macro- and bio- systems, as well as cutting-edge applications to photochemical and chemical reactions. The symposium will be a 4-day event (eight half-day sessions), and will also include poster sessions (as a subgroup of the Physical Chemistry poster sessions). Contributed papers are welcomed, and poster presentations are also strongly encouraged. The deadline for submitting an abstract on OASYS is April 11. Invited talks will be 40 minutes long, including 5-10 minutes for discussion. Contributed talks will be 20 minutes long, including 4 minutes for questions.

Organizers:
Prof. Anna I. Krylov (USC) and Prof. Mark S. Gordon (ISU/Ames NL)

Invited speakers:
Roi Baer (The Hebrew University of Jerusalem)
Kim Baldridge (UCSD, SDSC)
Rodney Bartlett (U. of Florida)
Emily Carter (UCLA)
Galina Chaban (NASA-Ames)
Daniel Crawford (Virginia Tech)
Graham Fletcher (NASA-Ames)
Richard Friesner (Columbia)
Sharon Hammes-Schiffer (Pennsylvania State)
Robert Harrison (Oak Ridge NL)
Martin Head-Gordon (UC Berkeley)
So Hirata (Pacific Northwest NL)
Steven Gwaltney (Mississippi State)
Joe Ivanic (NCI)
Jan Jensen (U. of Iowa)
Elfi Kraka (Goteborg University, Sweden)
Haruyuki Nakano (Kyushu U.)
Alexandr Nemukhin (Moscow State)
Marcel Nooijen (U. of Waterloo)
Massimo Olivucci (Universita di Siena)
Piotr Piecuch (Michigan State)
Jamie Rintelman (Iowa State/Ames NL)
Julia Rice (IBM)
Michael Schmidt (Iowa State/Ames NL)
Sason Shaik (The Hebrew University of Jerusalem)
Yihan Shao (UC Berkeley/Q-Chem)
David Sherrill (Georgia Tech)
Lyudmila Slipchenko (USC)
Xueyu Song (Iowa State)
John Stanton (Texas, Austin)
Theresa Windus (Pacific Northwest NL)
Weitao Yang (Duke U.)

Sponsors:
IBM
Petroleum Research Fund
Q-Chem

Program:

Session 1, Sunday AM. Biological systems, large scale applications, QM/MM approaches
Chair: Julia Rice

8:20 Introductory remarks
8:30 S. Shaik, "Reactivity patterns of cytochrome P450 in oxygen transfer reactions: The protein, the active species and the chameleon"
9:10 A.V. Nemukhin, B. Grigorenko, I.A. Topol, S.K. Burt, "Modeling chemical reactions in proteins by the QM/MM method based on the flexible effective fragment potential technique"
9:50 W. Yang, "Simulation of chemical reactions in enzymes with a density functional theory QM/MM free energy method"
10:30 Intermission
10:50 J.H. Jensen, A.D. Robertson, H. Li, "Heterolytic OH bond breaking in the condensed phase: prediction of carboxyl pKa's in proteins using QM"
11:30 A. Toniolo, T.J. Martinez, "The Floating Occupation Molecular Orbital Reparameterized Semiempirical Configuration Interaction Method: Direct Photodynamics for Large Chromophores in Proteins and Condensed Phases"

Session 2, Sunday PM. Large systems and novel approaches
Chair: Jan Jensen

1:30 R.A. Friesener, "Modeling reactive chemistry in protein active sites via mixed quantum mechanics/molecular mechanics methods"
2:10 J.E. Rice, "Reactions of relevance to biological systems"
2:50 M. Olivucci, "Bond Breaking and Bond Making in Photobiology: Structure of the Excited State Force Field of Retinal Chromophores"
3:30 Intermission
3:50 X. Song, P. Chowdhury, M. Halder, J.W. Petrich, "Solvation dynamics in protein environments"
4:30 H. Nakai, "Development of non-adiabatic molecular theory for simultaneous determination of nuclear and electronic wave functions: ab initio NOMO theory"

Session 3, Monday PM. Multi-reference and CI approaches
Chair: Theresa Windus

1:30 M.W. Schmidt, "Doing chemistry with MCSCF wavefunctions"
2:10 C.D. Sherrill, "Assessing quantum chemical methods for bond breaking: Single-reference, multi-reference, and minimalist models"
2:50 J. Ivanic, "Direct CI and MCSCF method for multiple active spaces with variable occupations"
3:30 Intermission
3:50 H. Nakano, "String product space self-consistent field method and second-order perturbation theory"
4:30 L. Bytautas, K. Ruedenberg, "Large full valence spaces without configurational deadwood"

Monday evening: SCI-MIX

Session 4, Tuesday AM. CC and EOM methods for bond-breaking
Chair: Anna Krylov

8:30 J.F. Stanton, "Equation of Motion Coupled-Cluster Methods and Multireference Issues"
9:10 L.V. Slipchenko, A.I. Krylov, "Describing new chemistry by the spin-flip method: Electronic structure and thermochemistry of the dehydro-meta-xylylene triradical"
9:50 P. Piecuch, K. Kowalski, I.S.O. Pimienta, P. Fan, M.J. McGurie, "Single- and multi-reference coupled-cluster methods for quasidegenerate electronic states and bond breaking"
10:30 Intermission
10:50 S.R. Gwaltney, "Breaking bonds perturbatively"
11:30 K. Kowalski, P. Piecuch, "New class of noniterative energy corrections to coupled-cluster energies for excited electronic states"

Session 5, Tuesday PM. CC methods: new developments and local correlation approaches
Chair: David Sherrill

1:30 R.J. Bartlett, S. Fau, M. Musial, A. Perera, "Coupled-cluster Studies of Energetic Molecules"
2:10 M. Nooijen, A. Auer"Multireference coupled cluster methods and local correlation"
2:50 M. Head-Gordon, "Fast methods for electron correlation"
3:30 Intermission
3:50 T.D. Crawford, N.J. Russ, "Local coupled cluster methods for molecular response properties"
4:30 S.V. Levchenko, A.I. Krylov, "Equation-of-Motion Spin-Flip Coupled-Cluster model with single and double substitutions: Theory and application to sigma-pi diradicals"

Session 6, Wednesday PM. Large systems and new methods
Chair: Mark Gordon

1:30 E.A. Carter, "Breaking chemical bonds in molecules and crystals: Methods and physical insight"
2:10 J.M. Rintelman, M.S. Gordon, "Bond breaking and formation in the reaction of acetylene on the Si(100)-(2x1) surface"
2:50 G.M. Chaban, "Theoretical studies of chemical reactions following electronic excitation"
3:30 Intermission
3:50 S. Hammes-Schiffer, M. Pak, T. Iordanov, S.P. Webb, C. Swalina, "Investigation of hydrogen transfer reactions with the multiconfigurational nuclear-electronic orbital method"
4:30 A.M. Chaka, M.L. Cafiero, C.A. Gonzalez, "Dissociation of oxygen and water at metal oxide surfaces: Role of the surface and surrounding environment"

PChem poster session, Wednesday evening. More than 40 posters are from our Symposium!

Session 7, Thursday AM. High-performance computing and novel algorithms
Chair: Daniel Crawford

8:30 K.K. Baldridge, "From Molecules to Proteins: Possibilities for data and algorithmic integration using HPC technologies"
9:10 S. Hirata, "Artificial intelligence for electronic structures: Automated parallel implementations of configuration-interaction, coupled-cluster, and many-body perturbation theories"
9:50 G.D. Fletcher, "Parallel Multiconfigurational Self-consistent Field"
10:30 Intermission
10:50 T.L. Windus, Y. Alexeev, D. Dixon, "Bond dissociations associated with GTP hydrolysis"
11:30 T.J. Dudley, M.S. Gordon, "Analytic energy second derivatives for MCSCF wavefunctions: Implementation and parallelization"

Session 8, Thursday PM. DFT for bond-breaking
Chair: Marcel Nooijen

1:30 R. Baer, S. Yakobi, Y. Kurzweil, "Electron correlation treated using time-dependent approaches"
2:10 E. Kraka, J. Grafenstein, D. Cremer, "Can density functional theory provide a reliable description of bond making/breaking processes?"
2:50 Y. Shao, A.I. Krylov, M. Head-Gordon, "The spin-flip approach within time-dependent density functional theory"
3:30 Intermission
3:50 R.J.H. Harrison, T. Yanai, "Excited states via linear response in DFT and HF free of basis set error"
4:30 K. Burke, "Bond-breaking in density functional theory"