FB. THEORY

FRIDAY, JUNE 24, 2011 - 8:30am

Room: 170 MATH ANNEX

Chair: JOHN HERBERT, The Ohio State University, Columbus, Ohio

FB01 15min8:30

AUGER ELECTRONS VIA K X-RAY LINES OF PLATINUM COMPOUNDS FOR NANOTECHNOLOGICAL APPLICATIONS.

SULTANA N. NAHAR, Dept of Astronomy, The Ohio State University, Columbus, OH 43210; SARA LIM, Biophysics Program, The Ohio State University, Columbus, OH 43210; A. K. PRADHAN, Dept of Astronomy, and Chemical Physics Program, The Ohio State University, Columbus, OH 43210; R. M. PITZER, Dept of Chemistry, The Ohio State University, Columbus, OH 43210.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]

FB02			15min8:47

A QUANTUM CHEMICAL EXPLORATION OF THE SF_nO SERIES (n=1-5): AN ATOM-BY-ATOM APPROACH.

TYLER Y. TAKESHITA, D. E. WOON AND T. H. DUNNING JR., Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI]

FB03			10min9:04

A COMPUTATIONAL INVESTIGATION OF c-C₃H₂...HX(X = F, Cl, Br) H-BONDED COMPLEXES.

PRADEEP R. VARADWAJ, ARPITA VARADWAJ, GILLES H. PESLHERBE, Centre for Research in Molecular Modeling & Department of Chemistry and Biochemistry, Concordia University, Montreal, QC, Canada.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]

FB04			15min9:16

ELECTRONIC STRUCTURE OF ETHYNYL SUBSTITUTED CYCLOBUTADIENES.

FRANK LEE EMMERT III, STEPHANIE J. THOMPSON AND LYUDMILA V. SLIPCHENKO, Department of Chemistry, Purdue University, West Lafayette, IN 47907.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]

FB05			15min9:33

APPLICATIONS OF PATH INTEGRAL LANGEVIN DYNAMICS TO WEAKLY BOUND CLUSTERS AND BIOLOGICAL MOLECULES.

CHRISTOPHER ING, Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada; CONRAD HINSEN, Centre de Biophysique Moleculaire, CNRS, Rue Charles Sadron, 45071 Orleans, France; JING YANG, PIERRE-NICHOLAS ROY, Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]

FB06			15min9:50

INTERPRETATION OF THE IR/UV SPECTRA OF Ac-Trp-Tyr-NH₂ and Ac-Trp-Tyr-Ser-NH₂ USING MOLECULAR DYNAMICS AND AB INITIO METHODS..

JESSICA A. THOMAS AND DAVID W. PRATT, Department of Chemistry, University of Pittsburgh, Pittsburgh, PA 15260; ERIC GLOAGUEN, BENJAMIN TARDIVEL, FRANÇOIS PIUZZI AND MICHEL MONS, Laboiratoire Francis Perrin, URA 2453 CRNS, Service des Photons, Atomes et Molécules CEA Saclay, Bât 522, 91191 Gif-sur-Yvette Cedex, France..

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]

INTERMISSION

FB07			15min10:30

AB INITIO INVERSTAGATION OF THE EXCITED STATES OF NUCLEOBASES AND NUCLEOSIDES.

PÉTER G. SZALAY, GÉZA FOGARASI, Eötvös Loránd University, Budapest, Hungary; THOMAS WATSON, AJITH PERERA, VICTOR LOTRICH, ROD J. BARTLETT, Quantum Theory Project, University of Florida, Gainesville, FL.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]

FB08			15min10:47

APPLICATION OF EFFECTIVE FRAGMENT POTENTIAL METHOS TO THE REDOX POTENTIAL OF GREEN FLUORESCENT PROTEIN.

DEBASHREE GHOSH, ANNA I. KRYLOV, Department of Chemistry, University of Southern California, Los Angeles, CA 90089 (email to D. G.: debashree.ghosh@gmail.com).

Abstract: [HTML] [GIF] [PS] [PDF] [DVI]

FB09			15min11:04

VIBRONIC COUPLING IN ASYMMETRIC DIMERS: GENERALIZATION OF THE FULTON-GOUTERMAN APPROACH.

B. NEBGEN AND L. V. SLIPCHENKO, Department of Chemistry, Purdue University, West Lafayette, IN 47907.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI]

FB10	Post-deadline Abstract		15min11:21

PREDICTION OF FUNDAMENTAL VIBRATIONAL FREQUENCIES AND INFRARED INTENSITIES: A BENCHMARK STUDY.

JUANA VÁZQUEZ, MICHAEL E. HARDING, JOHN F. STANTON, Institute for Theoretical Chemistry, Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, TX 78712 .

Abstract: [HTML] [GIF] [PS] [PDF] [DVI]

FB11	Post-deadline Abstract		10min11:38

VIBRATIONAL CORRECTIONS TO MOLECULAR PROPERTIES: SECOND-ORDER VIBRATIONAL PERTURBATION THEORY VS VARIATIONAL COMPUTATIONS.

MICHAEL E. HARDING, JUANA VÁZQUEZ, JOHN F. STANTON, Institute for Theoretical Chemistry, Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, TX 78712 , USA; GREGOR DIEZEMANN AND JÜRGEN GAUSS, Institut für Physikalische Chemie, Universität Mainz, Jakob-Welder-Weg 11, D-55128 Mainz, Germany.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI]

FB12	Post-deadline Abstract		15min11:50

TDDFT CALCULATIONS OF TRANSIENT IR SPECTRA OF DNA.

RYAN M. RICHARD, JOHN M. HERBERT, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]