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

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

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)

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, “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)