Recent Presentations

219^th ACS National Meeting, San Francisco, CA, “Classical Molecular Dynamics in General Curvilinear Internal Coordinates”, Book of Abstracts, March 26-30, 2000 (oral)

219^th ACS National Meeting, San Francisco, “Dual Basis Sets for Electron Correlation Calculations”, Book of Abstracts, March 26-30,.2000

83^rd Canadian Chemical Society for Chemistry Conference, Calgary, Alberta, “Calculation of Relative Proton Chemical Shifts in Rigid and Non-rigid Molecules”, May 27-31, 2000 (invited)

29^th Southeast Theoretical Chemistry Association, Athens, GA, “Are There Viable Alternatives to the Usual Gaussian Basis Sets in Quantum Chemistry?”, May 18-20, 2000 (invited)

XXV^th European Congress on Molecular Spectroscopy, Coimbra, Portugal, “Accurate Scaled Quantum Mechanical (SQM) Force Constants and Vibrational Spectra of Transition Metal Complexes with Hard Ligands”, August 27-September 1, 2000 (invited)

Columbia University, “Geometry Optimization of Very Large Molecules Using Redundant Internal Coordinates”, September 20, 2000 (invited)

First Annual F. Torok Lecture, Eorvos L. University, Budapest, “Quantum Chemical Calculation of Nuclear Magnetic Resonance (NMR) Spectra”, October 6, 2000 (invited)

Novartis Pharmaceutical, Vienna, Austria, “Quantum Chemical Calculation Nuclear Magnetic Resonance (NMR) Spectra”, October 9, 2000 (invited)

221^st National American Chemical Society Meeting, San Diego, CA, “Accurate Quantum Chemistry in Plane Wave and Augmented Plane Wave Basis sets, April 1-5, 2001

Jackson State University, “The Calculation of Relative Chemical Shifts for Rigid and Non-Rigid Molecules”, March 16, 2001 (invited)

Institute for Coal Research, Mülheim, Germany, “Efficient Calculation of Canonical MP2 Energies”, July 2, 2001 (invited)

Molecular Quantum Mechanics: The Right Answer for the Right Reason, Seattle, Washington, “Accurate Quantum Chemistry with Plane Wave Basis Functions”. July 21-26, 2001 (invited)

10^th CCTCC Meeting, "Local Electron Correlation", Nov. 1-3, 2001 (invited).

Frontiers in Theoretical Chemistry, Okazaki, Japan, "Efficient Calculation of the Coulomb Operator and its Matrix Elements" (with L. Füsti-Molnár), Dec. 17-19, 2001 (invited).

Kyoto University, "Efficient Calculation of the Coulomb Operator and its Matrix Elements", Dec. 20, 2001.

University of California, San Diego, "Efficient Calculation of the Coulomb Operator and its Matrix Elements", Feb. 26, 2002 (invited).

223^rd American Chemical Society National Meeting, Orlando, Florida, "Calculation of Second-Order Moller-Plesset Energies for Large Molecules" (with J. Baker, S. Saebo and K. Wolinski), April 7-11, 2002 (invited).

223^rd American Chemical Society National Meeting, Orlando, Florida, "Geometry Optimization and Molecular Dynamics in Internal Coordinates" (with J. Baker and B. Paizs), April 7-11, 2002 (invited).

2002 Air Force Office of Scientific Research Molecular Dynamics Contractors Review, "Efficient Parallel Calculation of Canonical MP2 Energies", (with J. Baker), Waltham, Massachussetts, May 20-22, 2002.

Workshop on Molecular Geometry Optimization, Coimbra, Portugal, "Geometry Optimizationand Molecular Dynamics in Internal Coordinates", July 1-3, 2002 (invited).

WATOC02, Lugano, Switzerland, "Efficient Calculation of the Coulomb Operator and its Matrix Elements" (with L. Füsti-Molnár), August 4-9, 2002.

The Welch Foundation 46^th Conference on Chemical Research, Houston, Texas, "Electron Correlation Methods for Large Systems", October 28-29, 2002 (invited).

Vibrations and Quanta, Budapest, Hungary, "Quantum Chemical Calculations for Large Molecules with Large Basis Sets: the Fourier Transform Coulomb Method", December 13-14, 2002 (invited).

225^th American Chemical Society National Meeting, New Orleans, "Combining Plane Waves and Gaussians in Accurate Molecular Calculations", March 23-27, 2003, invited.

Duke University, Durham, N.C., "Predicting NMR Shifts for Protein Models: A Potential New Source of Information on Protein Conformation", Jan. 24, 2003.

225^th American Chemical Society National Meeting, New Orleans, "Combining Plane Waves and Gaussians in Accurate Molecular Calculations", March 23-27, invited.

Molecular and Solid State Quantum Chemsitry, Daresbury, England, “MP2 Calculations for Large Molecules and with large Basis Sets”, June 9-10, 2003, invited.

XIth International Congress of Quantum Chemistry, Bonn, Germany, “Theoretical Vibrational and Nuclear Magnetic Resonance Spectroscopy”, July 20-26, 2003, invited.

University of California, Berkeley, “Molecular Dynamics in Internal Coordinates and Fock Matrix Dynamics”, September 2, 2003

Annual Meeting of the Polish Chemical Society, Lublin, Poland, “Calculation of Second-Order Moller-Plesset Energies for Large Molecules”, September 15-18, 2003, invited

Virginia Polytechnic Institute and State University, Blacksburg, VA, “Ab initio modeling of large molecules by the Fourier Transform Coulomb Method: Potential Applications to the Prediction of NMR Chemical Shifts in Protein Models”, Nov. 14, 2003, invited

Theory and Application of Computational Chemistry (TACC-2004), Gyeongju, Korea, “The Fourier Transform Coulomb method for large molecules”, February 15-20, invited

Korean Advanced Institute of Science and Technology, Daejon, Korea, “Second order Moller-Plesset calculations for large molecules”, February 21, 2004, invited

Tokyo University, Tokyo, Japan, “New theoretical methods for large molecules”, March 2, 2004, invited

2004 Asia-Pacific Conference on Theoretical Chemistry, “Using Plane Waves in Molecular Quantum Chemistry”, March 12-15, 2004, invited

Kyoto University, Kyoto, Japan, “Second-Order Moller-Plesset Calculations on Large Molecules”, May 31, 2004, invited.

228^th National American Chemical Society Meeting, Philadelphia, PA, “Alternative Approaches to Large-Scale Electronic Structure Calculations”, August 22-26, invited

Local Correlation Methods from Molecules to Crystals, Torino, Italy, “Toward Full-Accuracy Local Correlation Methods”, Sep. 9-11, 2004, invited

Southwest Regional ACS Meeting, Forth Worth, Texas, “Calculation of Second-Order Moller-Plesset Energies and Gradients for Large Molecules”, Sept. 29-Oct. 2, 2004, (invited, award talk).

13^th Conference on Current Trends in Computational Chemistry, Jackson, Mississippi, Density Functional and Configuration-Based Methods for Large Systems, Nov. 12-13, 2004, (invited, meeting dedicated to P. Pulay)

7^th WATOC (World Association of Theoretical and Computational Chemists) Conference, Cape Town, South Africa, New Methods for ab initio and Density Functional Calculations on Large Molecules, Jan. 16-21, 2005 (invited, Schrödinger Medal award talk)

229^th National American Chemical Society Meeting, San Diego, CA: Calculation of the Dispersion Energy Between Large Molecules: Graphene Plates and the Grapheme—water System, March 13-17, 2005 (invited)

First NAREGI International Nanoscience Conference, Nara, Japan: Calculation of the Dispersion Interaction in Large Molecules, June 14-17, 2005 (invited)

Kyoto University, Department of Chemistry: Efficient methods for electronic structure calculations: Density Functional Theory and Coupled Cluster Calculations, July 15, 2005 (invited)

Waseda University, Tokyo, New methods for large-scale electronic structure calculations, July 22, 2005 (invited)

230^th National American Chemical Society National Meeting, Washington, DC: Optimization of Molecular Clusters and Supramolecular Assemblies Using Inverse Power Coordinates, Aug. 28-Sept. 1, 2005 (invited)

232^nd ACS National Meeting, San Francisco, CA: T. Janowski, A.R. Ford and P. Pulay, Parallel Calculation of coupled Cluster Energies Using Array Files, Sept. 10-14, 2006.

232^nd ACS National Meeting, San Francisco, CA: G. Magyarfalvi, G. Tarczay, and P. Pulay, Ab initio calculation and interpretation of vibrational circular dichroism spectroscopy parameters, Sept. 10-14, 2006.

232^nd ACS National Meeting, San Francisco, CA, United States, “Surface interactions of graphitic sheets and water: A study of the hydrophobic effect,” E. Huff and P. Pulay, Sept. 10-14, 2006.

232^nd ACS National Meeting, San Francisco, CA: M. Turner and P. Pulay, Theoretical study of the binding of ligands to zinc sulfide nanoparticles, Sept. 10-14, 2006.

232^nd ACS National Meeting, San Francisco, CA: An efficient parallel coupled cluster program for distributed memory computers, T. Janowski and P. Pulay, Sept. 10-14, 2006.

232^nd ACS National Meeting, San Francisco, CA: S. Zhang, J. Baker and P. Pulay, A fast and reliable method for predicting pKa values, Sept. 10-14, 2006.

University of Alberta, Dept. of Chemistry, Theoretical studies of p stacking and weak interactions, Edmonton, Canada, Feb. 8, 2007 (invited).

University of Calgary, Dept. of Chemistry, Calgary, Canada, The calculation pKa values in drug-like molecules, Feb. 9, 2007 (invited).

Analytic Gradients and Beyond, Budapest, Hungary, Large Coupled Cluster Calculations on Inexpensive Parallel Computers: Applications to Weak Interactions, May 29-June 3, 2007(invited).

IXth International Conference on Molecular Spectroscopy, Wroclaw, Poland, Interplay between theory and experiment in molecular spectroscopy, Sept. 12-16, 2007 (invited)

Sanibel Symposia, St. Simon Island, Florida, Janowski, T., Pulay, P. An Efficient Parallel Implementation of M(B)P(T)2 and Coupled Cluster Energies: Applications to Weak Interactions, Febr. 21-26, 2008 (invited).

235^th ACS National Meeting, New Orleans, LA, United States, April 6-10, 2008,.Pulay, P., Ford, A. R.; Chuma, A. M. Two applications of computational spectroscopy: IR spectra of polycyclic aromatic hydrocarbons, and protein structural information from NMR shifts. (Invited)

Central European school on Physical Chemistry, Karpacz, Poland: Ford, A.R., Huff, E., Janowski T., and Pulay, P., Pi interactions, from the benzene dimer and benzene-water complex to graphene sheets, June 8-12, 2008 (Invited).

Wroclaw Technical University, Poland: Studies of Pi Stacking and Weak Interactions by Large-Scale ab initio Calculations, , June 13, 2008 (Invited)

236^th ACS National Meeting, Philadelphia, PA: Zhang, S.; Baker, J.; Pulay, P. Predicting the acid dissociation constants for drug-like molecules. August 17-21, 2008.

WATOC (World Association of Theoretical and Computational Chemists) Triennial Congress, Sydney, Australia Quantum Chemistry in Parallel with PQS , Sept. 14-19. (Invited)

Nanjing University, China: Pulay, P. , Janowski, T., Efficient Parallel Implementation of Coupled Cluster and MP2 Energies: Applications to Weak Interactions, Sept. 22, 2008 (Invited).

TACC (Theory and Applications of Computational Chemistry) quadrennial conference, Shanghai, China: Efficient Monte Carlo Simulations of Molecules in Solution, Sept. 23-27, 2008 (Invited).

Simulations and Dynamics for Nanoscale and Biological Systems, Tokyo University, Japan: Ultrafast Monte Carlo simulation of solvated molecules, March 3-6, 2009 (Invited).

University of Puerto Rico, San Juan, PR: Adventures in Computational Chemistry: The World of Weak Interactions, March 19, 2009 (invited).

237^th ACS National Meeting, Salt Lake City, UT: Ultrafast Monte Carlo Simulation of Solvated Molecules, March 22-27, 2009 (Invited).

Modeling Reactivity from gas Phase to Biomolecules and Solids, Barcelona. Spain: Efficient Atomic Simulation of Solvent Effects, June 29-July 3, 2009 (Invited).

Seventh Computational Chemistry Conference of Canada, Halifax, NS, Canada: Interaction Between Aromatic Sheets, July 20-24, 2009 (Invited).

Molecular Theory for Real Systems, Fukui Institute, Kyoto, Japan: Janowski, T., Pulay, P. Accuracy and Efficiencyof the First and Second Order Approximations in Ultrafast QM/MM Simulations of Solvated Molecules, January 7-9, 2010 (invited).

Fiftieth Sanibel Conference, St. Simons Island, Florida, Janowski, T., Wilfried, M., and Pulay, P., Laplace Transform Calculation of the Perturbational Triples(T) Contributions to Coupled Cluster Energies, Feb. 24-March 2, 2010 (invited).

Twenty-third Austin Symposium on Molecular Structure and Dynamics, Austin, TX: Ford, A. R., and Pulay, P., Infrared Spectra of Polycondemnsed Aromatic Hydrocarbons, March 6-9, 2010.

First Principles Quantum Chemistry: from Elementary Reactions to Enzymes , Bad Herrenalb, Germany: Revisiting Natural Orbitals in Electron Correlation Theory, April 14-17, 2010 (opening lecture, invited).

Harry King Symposium, Buffalo, N. Y.: Accurate Calculation of Pi-Pi Stacking Interaction. Alternative Methods for Calculating the Perturbational Triples Contributions, May 10-11, 2010 (opening lecture, invited).

Molecular Quantum Mechanics 2010: From Methylene to DNA and Beyond, Berkeley, CA: Janowski, T., Meyer, W., Pulay, P. Laplace Transform Calculation of the Perturbational Triples (T) Contribution, May 24-29, 2010.

University of Texas, Department of Physics, Austin, TX (F. London Lecture): Te Calculation of Weak Interactions , Aug. 20, 2010 (invited).

Wayne State University, Department of Chemistry, Accurate Calculation of Pi-Pi Stacking and Other Noncovalent Interactions, Sept. 15, 2010 (invited).