PROGRAMME AT A GLANCE

10 • PA – Parkside Auditorium • P110A – Parkside 110A • PG04 – Parkside G04 • P110B – Parkside 110B SUNDAY SEPTEMBER 14 1.20 (for 1.30) 1. Opening Session Chair: Leo Radom • PA –4.00pm 1.20pm Congress Opening 2.20pm Henry F. Schaefer III – WATOC Comes of Age 2.40pm Julian Gale – The Computational Challenge of Crystallisation 3.20pm Pavel Hobza – Accurate Interaction Energies of Building Blocks of Biomacromolecules: A Quantum Chemical Study 4.00–4.30pm Afternoon Tea 4.30–6.30pm Poster Session 1 (PP001–PP175) 6.30–8.30pm WELCOME RECEPTION – ballroom foyer, SYDNEY CONVENTION CENTRE

MONDAY SEPTEMBER 15 8.30–9.50am 2. Plenary Session Chair: Brian Yates • PA 8.30am Peter M. W. Gill – Recent Developments in Electron Correlation and Density Functional Theory 9.10am Anna Krylov – 2007 Medal Lecture: Glancing for Concerted, Conical for Stepwise: The Role of the Excited State Topology in Three-Body Dissociation of Triazine Explained by EOM-CC 9.50–10.20am Morning Tea 10.20am–12.40pm 3.1 Thermochemistry • PA 3.2 Transition Metal Chemistry • P110A 3.3 NMR/Mössbauer/Relativity • PG04 3.4 Biological Structures & Simulations I • P110B 12.40–2.00pm Lunch break 2.00–3.40pm 4.1 Electron Correlation • PA 4.2 Unusual Molecules I • P110A 4.3 Carbon Nanostructures • PG04 4.4 Drug Design • P110B 3.40–4.10pm Afternoon Tea 4.10–5.30pm 5.1 Methods for Large Systems I • PA 5.2 Unusual Molecules II • P110A 5.3 Surfaces I • PG04 5.4 Methods for Biological Simulations I • P110B 5.30–7.30pm Poster Session 2 (PP176–PP350)

TUESDAY SEPTEMBER 16 8.30–9.50am 6. Plenary Session Chair: Walter Thiel • PA 8.30am Sason Shaik – 2007 Schrödinger Medal Lecture: Concepts and Applications in Chemical Reactivity 9.10am Kenneth Ruud – 2008 Dirac Medal Lecture: A General Response Theory Framework for Calculating Higher-Order Molecular Properties 9.50–10.20am Morning Tea 10.20am–12.40pm 7.1 Theory I • PA 7.2 Organometallic Chemistry • P110A 7.3 Rovibrational Spectroscopy • PG04 7.4 Methods for Biological Simulations II • P110B 12.40–2.00pm Lunch break 2.00–3.40pm 8.1 Quantum Monte Carlo • PA 8.2 Radicals in Biology • P110A 8.3 Surfaces II • PG04 8.4 Self Assembly • P110B 3.40–4.10pm Afternoon Tea 4.10–5.30pm 9.I Methods for Large Systems II • PA 9.2 Organic Reactions I • P110A 9.3 Kinetics/Dynamics • PG04 9.4 Biological Structures & Simulations II • P110B 5.30–7.30pm Poster Session 3 (PP351–PP525) • PA – Parkside Auditorium • P110A – Parkside 110A • PG04 – Parkside G04 • P110B – Parkside 110B

WEDNESDAY SEPTEMBER 17 8.30–10.30am 10.1 Software Symposium A • PA 10.2 Software Symposium B • P110A 10.3 Novel Inorganic Compounds • PG04 10.4 Concepts • P110B 10.30–11.00am Morning Tea 11.00am–12.40pm 11.1 Software Symposium C • PA 11.2 Software Symposium D • P110A 11.3 Liquids • PG04 11.4 Charge Transport/Quantum Coherence • P110B 12.40pm Lunch break/Excursion

THURSDAY SEPTEMBER 18

8.30–9.50am 12. Plenary Session Chair: Mark Gordon • PA 8.30am Rodney Bartlett – 2008 Schrödinger Medal Lecture: How Close Can We Come to a Correlated Orbital Shell Model of Molecules? 9.10am Lucas Visscher – 2006 Dirac Medal Lecture: Relativistic Electronic Structure Theory 9.50–10.20am Morning Tea 10.20am–12.40pm 13.1 Theory II • PA 13.2 Intermolecular Interactions • P110A 13.3 Organic & Inorganic Photochemistry • PG04 13.4 Biological Structures & Simulations III • P110B 12.40–2.00pm Lunch break 14.1 Mechanisms/Potential Energy 2.00–3.40pm 14.2 Hydrogen Bonds/Acids and Bases • P110A 14.3 Optical Material Properties • PG04 14.4 Biological Structures & Simulations IV • P110B Surfaces • PA 3.40–4.10pm Afternoon Tea 4.10–5.30pm 15.1 Biological Photochemistry • PA 15.2 Organic Reactions II • P110A 15.3 Protein Folding • PG04 15.4 Solvation • P110B 7.00pm congress Banquet – Dockside, cockle bay wharf, Darling Harbour

FRIDAY SEPTEMBER 19

8.30–9.50am 16. Plenary Session Chair: Henry F. Schaefer III • PA 8.30am Martin Head-Gordon – Tractable Valence Space Models for Strong Electron Correlations 9.10am Shigeru Nagase The Important Interplay between Theoretical Calculations and Experiment 9.50–10.20am Morning Tea

10.20am–12.30pm 17. Closing Session Chair: Peter M. W. Gill • PA 10.20am Tim Clark – Simulating Biological Signal Transduction Donald G. Truhlar – 2006 Schrödinger Medal Lecture: New Density Functionals with Broad Applicability for Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Transition Metals, 11.00am and Spectroscopy 11 11.40am–12.30pm CLOSING CEREMONY

PROGRAMME AT A GLANCE PROGRAMME • SUNDAY SEPTEMBER 14

12 Pl – Plenary lecture IL – Invited Lecture OC – Oral Communication PP – Poster Presentation

SUNDAY SEPTEMBER 14

1. Opening Session 1.20–4.00pm Chair: Leo Radom Parkside AuditoriumI

Indigenous Welcome 1.20 for Welcome from Professor Leo Radom, President of WATOC and Chair of WATOC 2008 1.30pm The Australian Youth Choir, conducted by Fiona Gardner Official Opening by Professor Margaret Sheil, Chief Executive Officer of the Australian Research Council

2.20pm PL001 Henry F. Schaefer III – WATOC Comes of Age

2.40pm PL002 Julian Gale – The Computational Challenge of Crystallisation

3.20pm PL003 Pavel Hobza – Accurate Interaction Energies of Building Blocks of Biomacromolecules: A Quantum Chemical Study

4.00–4.30pm Afternoon Tea

4.30–6.30pm Poster Session 1 (PP001–PP175)

6.30–8.30pm WELCOME RECEPTION – ballroom foyer, SYDNEY CONVENTION CENTRE

Please refer to the additional booklet “Posters – Authors – Participants” in your satchels for the full poster list, index of all authors and the list of participants. erve Agents and Other N ydrolysis Caused by Mutation – The Computational Modelling of Glycosidase Glycosidase of Modelling Computational Mechanisms H Story of Esters Organophosphate RNA Catalysis of Studies Theoretical Mechanism Deprotonation Ammonium in Escherichia coli Ammonium/Ammonia (AmtB) Protein Transport Ian Williams Shurki Avital Darrin York Mo Yirong side 110BI ark 3.4 Biological Structures & Simulations I & Simulations Structures 3.4 Biological Chair: Tim Clark P IL018 IL019 IL020 IL021 − O, O, yperfine yperfine 17 N, 15 C, 13 and Selected F and n XYH m F 19 PP – PosterPP – Presentation ess Theory: Molecular Properties with with Properties Molecular ess Theory: A Comparison of Computed SOPPA and EOM-CCSD Spin-Spin Coupling Constants Experimental Data for H Molecules Parameters for Mössbauer Spectroscopy for Parameters in Douglas-Kroll- Developments Recent H a Focus on Mössbauer Spectroscopy Derivatives, for X, Y = for Derivatives, NMR Parameters for Theory Relativistic H of Calculation First Principles Markus Reiher Markus Janet Del Bene Janet Liu Wenjian Filatov Michael and and side G04I ark 3.3 NMR/Mössbauer/Relativity Pulay Chair: Peter P IL016 IL013 IL014 IL015 itrido N ommunication ature of N itrile-Alkyne Metathesis, N rontier-Orbital-Consistent F OC – Oral C OC – igh-Valent Iron-Oxo and Iron- ydroxylation from a Quantum Chemical Transition Metal Complexes: Theoretical Study with (FOC-EP) Effective Potentials and More … More and Geometry and Bonding H Cations: Intraligand Bond Activation, Nitrogen- and Oxygen- Intermolecular Atom Transfer, The Elusive Chromium Dihalide Structures – A Combined Computational Study Diffraction Gas Phase Electron and Bioinorganic Models for Dinuclear Copper Proteins: Aliphatic and Aromatic H View of Point Shigeyoshi Sakaki Shigeyoshi Helmut Schwarz Helmut SchwerdtfegerPeter Holthausen Max side 110AI ark 3.2 Transition Metal Chemistry Metal 3.2 Transition Frenking Chair: Gernot P IL011 IL008 IL009 IL010 unctional Theory Functional Density and Correlation in Electron Developments Recent vited Lecture IL – In unctionals: A “Third ole of the Excited State Topology in Three-Body Dissociation of Triazine Explained by EOM-CC Explained Triazine of Dissociation in Three-Body State Topology Excited the Role of The Stepwise: for Conical Concerted, for : Glancing Lecture Medal 2007 Dirac F eliable Thermochemistry R ybrid H ybrid Density Functionals Density ybrid obust, Generally Applicable, Stefan Grimme Stefan George Petersson George Jan Martin Jan Larry Curtiss Status and Perspectives of Double- of Perspectives Status and H Assessment of -4 Theory Related Methods and Clean CCSD(T)/ and a Quick Towards Model CBS-Wes1P CBS Limit: The R Double Way” for Kinetics Thermochemical and Anna Krylov – Krylov Anna Peter M. W. Gill – Gill M. W. Peter riumI dito side Au riumI dito side Au ark ark orning Tea 2. Plenary Session 2. Plenary Yates Chair: Brian P P M 3.1 Thermochemistry Hirao Chair: Kimihiko IL001 IL004 IL003 IL002 PL005 PL004

9.10am 8.30am 10.20am 11.20am 11.00am 10.40am 12.40pm

10.20am– 8.30–9.50am MONDAY SEPTEMBER 15 SEPTEMBER MONDAY lecture lenary Pl – P

9.50–10.20am PROGRAMME • MONDAY SEPTEMBER 15 • MONDAY PROGRAMME

13 PROGRAMME • MONDAY SEPTEMBER 15

14 Pl – Plenary lecture IL – Invited Lecture OC – Oral Communication PP – Poster Presentation

MONDAY SEPTEMBER 15

Juha Vaara Antonio Largo Theory of Nuclear Magnetic Resonance Vicent Moliner OC001 Cyanide vs. Isocyanide Competition in OC005 OC009 Chemical Shift in an Arbitrary Electronic Enzyme Promiscuity Transition Metal Complexes Spin State John Stanton 11.40am IL005 The HEAT Family of Methods for Zexing Cao Oleg Poleshchuk Broad Substrate Specificity and Theoretical Thermochemistry Nicola Gaston Application of DFT to Analysis of the Reaction Mechanism of Pseudomonas OC002 The Lattice Structures of the Group 12 OC006 OC010 Hyperfine Interactions and Bonding in stutzeri L-Rhamnose Isomerase: Insight Metals: A Local Correlation Treatment Various Complexes from QM/MM Simulations

Viktorya Aviyente A Computational Approach to the OC011 Wesley Allen Rob Deeth Martin Kaupp Deamidation Mechanism of Asparagine in 12.00pm IL006 A Hierarchy of Homodesmotic IL012 for Systems IL017 Local Hybrid Functionals and the Highest Peptides and Proteins Reactions for Thermochemistry Containing Transition Metal Centres Oxidation States of the 5d Elements Jan Saam OC012 Dynamic Oxygen Access Pathways in Proteins

Nurbosyn U. Zhanpeisov Structure and Chemical Activity Trond Saue Janez Mavri Angela Wilson OC003 of Transition Metal and Metal OC007 2- and 4-Component Relativistic DFT OC013 Calculation of H/D Isotope Effects: Quantitative Modelling Across the Oxide Catalysts: A Theoretical Linear and Quadratic Response Theory Application to Lipoxygenase 12.20pm IL007 Periodic Table: The Correlation DFT Study Consistent Composite Approach Ewa Broclawik Hazel Cox Fabio Pichierri (ccCA) Smart Catalysis on Enzymes with an OC004 Insights Into Metal Ion Solvation Using OC008 Golden Nanoclusters: Molecular Design OC014 Iron-Oxo Cores: Theory Behind Electronic TDDFT with Density Functional Theory Structure

12.40–2.00pm Lunch break

4.1 Electron Correlation 4.2 Unusual Molecules I 4.3 Carbon Nanostructures 4.4 Drug Design 2.00–3.40pm Chair: Bogumil Jeziorski Chair: Shigeru Nagase Chair: Julian Gale Chair: David Winkler Parkside AuditoriumI Parkside 110AI Parkside G04I Parkside 110BI

Piotr Piecuch Keiji Morokuma Leif Eriksson Renormalized Coupled-Cluster Gernot Frenking Growth Process of Single-Walled Carbon Molecular Photochemistry in Medicine 2.00pm IL022 Methods: Theoretical Foundations and IL027 The Chemistry of Divalent Carbon(0) IL031 Nanotubes from Metal Cluster: Density IL036 – The Photodegradation of Non-Steroid Extension to Open-Shell and Large Compounds – A Challenge for Experiment Functional Tight-Binding Molecular Anti-Inflammatory Drugs (NSAIDs) Systems Dynamics Simulation

Please refer to the additional booklet “Posters – Authors – Participants” in your satchels for the full poster list, index of all authors and the list of participants. 1: ew N N 5 H elevance of eatures of F R eliability and R europrotectors as Cognition Enhancers: Martine Prévost Martine Vladimir Palyulin Ngai Ling Ma K. Croft Anna Inhibitor for D-Alanine:D-Alanine Ligase Drug-Target Interactions in Avian Influenza Virus A Subtype Modelling Molecular Structure-Based Design of a N to Drugs Predictions Theoretical From Methodological Advances in Computer Systems Biomolecular of Simulation On the Prioritization of Anti-Tubercular Agents: A Model for Minimum Inhibitory Concentration (MIC) Prediction Discovering Structural Mycobacterium from Acids Mycolic Tuberculosis Computational Approaches in Drug in Drug Approaches Computational Case Studies Some Design: Supot Hannongbua van Gunsteren Wilfred Narahari Sastry Narahari Alan Mark side 110BI ark 5.4 Methods for Biological Simulations I Simulations Biological for 5.4 Methods Chair: P IL038 IL049 IL037 OC019 OC020 OC017 OC018 ole of Topological R -Bonded Carbon 2 anoscale Design of N ársky c PP – PosterPP – Presentation anostructures: The anoribbon Spin Valve Devices Spin Valve anoribbon anomaterials and Applications to Data Storage and anoelectronics esistant Surfaces Resistant Contamination Theoretical Irene Yarovsky Irene Constraints Arising from Geometry from Arising Constraints N Structure, Dynamics, and Properties of of Properties and Dynamics, Structure, Derivatives in Condensed Corannulene Surfaces on Metallic Phases and Super-Magnetoresistance in Graphene N sp of Self-Assembly Multiscale Modelling of Carbon Based Carbon Based of Modelling Multiscale N N Kim Baldridge Elena Bichoutskaia Elena Kim Kwang Marks Nigel Petr Petr side G04I ark 5.3 Surfaces I Chair: P IL047 IL035 IL032 IL033 IL034 umber as ommunication N ractals and Möbius F nsubstituted U OC – Oral C OC – Characterization of Low-Coordination on Equilibrium, eterocyclic Carbenes, Silylenes and and Silylenes Carbenes, eterocyclic R N M Miriam Karni Karni Miriam Rzepa Henry Are there Stable, Möbius Annulenes? Calculations and Experiments Pentacovalent Carbon Atoms and Other Chemistry Gas-Phase Ion of Beauties Silicon Compounds. Experiment and Theory of Aromaticity and Resonance N-H Germylenes Intrinsically Chiral Aromaticities. Twist, Writhe and Linking Higher- of Properties Fundamental Möbius Annulenes Order that Lead Models Simple Mathematical to Chemistry in Organic Structures N Rainer Herges Rainer Manuel Yáñez Manuel Yitzhak Apeloig Andre Jean-Marie Henry Rzepa Henry side 110AI ark 5.2 Unusual Molecules II II Molecules 5.2 Unusual Chair: P IL030 IL043 IL028 IL029 OC015 OC016 ree ovel Spin-Free vited Lecture IL – In on-Iterative Triples: N niversal Perturbative Explicitly U Correlated Correction for Accurate Methods Structure Electronic Ab Initio Energies by Systematic by Systematic Energies Ab Initio Molecules of Fragmentation Combinatoric Open-Shell Coupled to Single- Cluster (COS-CC) Theory to a CSFs: Application Reference Doublet State Inclusion of Triple and Quadruple MRCISD into Excitations State-SpecificMukherjee’s Multireference Method with and Implementation, Efficient Theory, Applications Development of a N of Development Edward Valeev Edward Michael Collins Michael Debashis Mukherjee Hoffmann Mark Jiri Pittner oon Tea Donald G. Truhlar Donald riumI dito side Au ark Aftern I Systems Large for 5.1 Methods Chair: P IL026 IL039 IL025 IL024 IL023

3.20pm 4.10pm 3.00pm 2.40pm 2.20pm

4.10–5.30pm 3.40–4.10pm MONDAY SEPTEMBER 15 SEPTEMBER MONDAY

lecture lenary Pl – P PROGRAMME • MONDAY SEPTEMBER 15 • MONDAY PROGRAMME

15 PROGRAMME • MONDAY SEPTEMBER 15

16 Pl – Plenary lecture IL – Invited Lecture OC – Oral Communication PP – Poster Presentation

MONDAY SEPTEMBER 15 Cheol Ho Choi Mechanistic Understanding of Surface Shuhua Li OC021 Yun-Dong Wu Reactions Energy-Based Fragmentation Athanassios Nicolaides Progress in Developing a United-Atom 4.30pm IL040 Approaches to Ab Initio Quantum IL044 Thermochemistry of a Homologous Series IL050 Oliver Warschkow Protein in a Coarse-Grained Chemistry Calculations of Very Large of Tertiary Pyramidal Alkyl Radicals Water on the Silicon (001) Surface: OC022 Solvent Systems C-Defects and the Initial Steps of Surface Oxidation Javier Fernández Sanz

OC023 Gold Atoms Deposited on N-Doped TiO2 Hiromi Nakai Alexander Boldyrev (110) Rutile Surfaces Kevin Naidoo Development of Linear-Scaling Developing Paradigms of Chemical Toward the Development of Free Energy 4.50pm IL041 Electronic Structure Calculations IL045 Jin Yong Lee IL051 Bonding: Adaptive Natural Density Based Mean Field Long Range Interaction based on the Divide-and-Conquer Understanding of Fluorescent Partitioning Potentials Method OC024 Chemosensor Functions and CO Vibration Changes upon Tip-Surface Field: Computational Studies Michele Cascella Topologically-Based Multipolar OC025 Reconstruction of Electrostatic Kimihiko Hirao Gabriel Merino Jean-Claude Rayez Interactions in Multiscale Simulations of 5.10pm IL042 Towards Linear Scaling Density IL046 Planar Tetracoordinate Carbon Atoms: IL048 Some Theoretical Contributions in Proteins Functional Theory Brave New World of C 2− Heterogeneous Chemistry 5 Tell Tuttle OC026 Semiempirical Methods for the Description of Biochemical Systems 5.30–7.30pm Poster Session 2 (PP176–PP350)

Please refer to the additional booklet “Posters – Authors – Participants” in your satchels for the full poster list, index of all authors and the list of participants. ree Energy F igorous  R a  – Software for In Silico N ITO it Identification and BindingMode R Calculations Dušanka Janeži Dušanka Quantum Chemical Calculations of Protein- of Calculations Chemical Quantum Fragment with the Interactions Ligand Orbital Method Molecular H Predictions by Protein- Assisting Prediction Binding-Sites Protein T Engineering of Carbohydrate Binding Proteins Accurate Energies in Proteins by by in Proteins Energies Accurate and Calculations QM Fragment Combining MM with Polarisabilities and Multipole Expansions Jaroslav Ko Jaroslav Ulf Ryde Kitaura Kazuo Essex Jonathan Keiji Morokuma Keiji side 110BI ark 7.4 Methods for Biological Simulations II Simulations Biological for 7.4 Methods Chair: P IL069 IL070 IL071 0C036 OC035 alomethane ydrogen Bonds H H requencies and Structures F undreds of Atoms of undreds ársky c PP – PosterPP – Presentation se of Methods for Studied by Theoretical Methods and Spectroscopy Vibrational R. Benny Gerber R. Benny Petr Sup Lee Yoon for Low-Lying States of Systems for Methods Structure Vibronic with H Dynamics of Protons in Anharmonic Quantum Calculations of Large-Molecule Vibrations: Algorithms Applications Spectroscopic and U Calculations of Vibrational Spectra by Impact Electron of Calculations Accurate Towards Vibrational Cations Robert Berger J. Wójcik Marek Suehiro Iwata Suehiro side G04I ark IL063 IL064 IL065 7.3 Rovibrational Spectroscopy Chair: P OC033 OC034 ommunication OC – Oral C OC – eaction Barriers and R ydrogen Bond Activation Bond ydrogen ational Design in Chemistry Design Rational Carbon-H 2008 Chemical Society Reviews : Lecture Cross- of Mechanism Complex The Reactions Coupling Origin of Bonds Strongest Chemistry’s Breaking Michael Hall Michael Feliu Maseras Bickelhaupt Matthias Yates Brian Odile Eisenstein/Michael Hall Odile Eisenstein/Michael side 110AI ark 7.2 Organometallic Chemistry 7.2 Organometallic Chair: P IL061 IL058 IL059 IL060 vited Lecture IL – In igher-Order Molecular Properties Molecular Higher-Order Calculating for Framework Theory Response : A General Lecture Medal 2008 Dirac : Concepts and Applications in Chemical Reactivity in Chemical Applications and : Concepts Lecture Medal 2007 Schrödinger etwork Wavefunctions Kenneth Ruud – Ruud Kenneth Sason Shaik – Ab Initio Density Matrix Tensor and Group Renormalization N Polynomial Scaling of the Spin Problem Solving the Schrödinger Equation Equation Schrödinger the Solving of General Atoms and Molecules: Towards Confidently Predictive Chemistry Quantum Slater-Type Geminals in Molecular Theory Electronic-Structure Garnet Chan Garnet Vitaly Rassolov Wim Klopper Hiroshi Nakatsuji Hiroshi Martin Head-Gordon Martin Walter Thiel Walter riumI dito side Au riumI dito side Au ark ark orning Tea P M I 7.1 Theory Chair: 6. Plenary Session 6. Plenary Chair: P IL055 IL054 IL053 IL052 PL007 PL006

10.20– 9.10am 8.30am 11.20am 11.00am 10.40am 10.20am 12.40am

8.30–9.50am lecture lenary Pl – P TUESDAY SEPTEMBER 16 SEPTEMBER TUESDAY

9.50–10.20am PROGRAMME • TUESDAY SEPTEMBER 16 • TUESDAY PROGRAMME

17 PROGRAMME • TUESDAY SEPTEMBER 16

18 Pl – Plenary lecture IL – Invited Lecture OC – Oral Communication PP – Poster Presentation

TUESDAY SEPTEMBER 16

Sven Tobisch Unravelling the Function of the Lewis Shin Nakamura OC029 Acid in the Tungsten Imido-Catalysed Tim Lee OC037 Ab Initio NMR Chemical-Shift Calculations Seiichiro Ten-no Dimerisation of Alpha-Olefins: A DFT Calculation of Highly Accurate on Proteins Using the FMO Method The Use of the Yukawa Potential 11.40am IL056 Study IL066 Rovibrational Spectra for Molecules in Ab Initio and Semi-Empirical Containing a Large-Amplitude Motion: Quantum Chemistry Laurent Maron Shigenori Tanaka Organometallic Catalysis: An Example Ammonia Molecular Recognition in Influenza Viral OC030 OC038 of Interplay Between Theory and Hemagglutinin Systems Analyzed by the Experiment Fragment Molecular Orbital Method

Matthias Lein Dmitri Fedorov Theory and Experiment of Linear OC031 OC039 Quantum-Mechanical Calculations of Agostic Interactions: A New Motif in So Hirata Proteins: Why and How Electronic and Vibrational Many- an Old Concept Attila Császár 12.00pm IL057 IL067 Body Methods for Molecules and Mark Buntine Variationally Computed Molecular Spectra Michelle Kuttel Macromolecules Production of Acrylic Acid Through OC032 OC040 Developing Novel Molecular Visualizations Nickel-Mediated Coupling of Ethylene for Complex Molecules and Carbon Dioxide – A DFT Study

Takeshi Yanai Canonical Transformation for An OC027 Odile Eisenstein Efficient Multireference Electronic Jill E. Gready Hydrogenation and Dehydrogenation Henrik Kjaergaard Structure Method Computational Solution to the Holy 12.20pm IL062 Reactions of Organic Molecules in the IL068 Molecular Spectroscopy of the Water IL072 Grail of Plant Science – Successful Re- Ilya Kaplan Presence of Metallic Fragments from a Dimer Theoretical Studies of the Electron engineering of Improved Rubisco OC028 DFT Perspective Affinities of the Alkaline-Earth Dimers, Trimers, and Tetramers

12.40–2.00pm Lunch break 8.2 Radicals in Biology 8.1 Quantum Monte Carlo Sponsored by the ARC Centre of Excellence for Free 8.3 Surfaces II 8.4 Self Assembly 2.00–3.40pm Chair: Janet Del Bene Radical Chemistry and Biotechnology Chair: Tom Ziegler Chair: Robin Garrell Parkside AuditoriumI Chair: Russell Boyd Parkside G04I Parkside 110BI Parkside 110AI

William A. Lester, Jr. David Smith Notker Rösch Michael Klein Selected Developments in Quantum Computational Investigations of 2.00pm IL073 IL076 IL080 Uranyl Adsorption on Solvated Surfaces IL084 Large Scale Molecular Dynamics Monte Carlo: Methods and Enzyme Mechanisms: An Application of Kaolinite Simulations for Self Assembling Systems Applications to the Dehydration of 1,2-Diols

Please refer to the additional booklet “Posters – Authors – Participants” in your satchels for the full poster list, index of all authors and the list of participants. anolithgoraphy Joonkyung Jang Jang Joonkyung Mavelli Fabio ascinating Vesicles Fascinating Dynamics of Self-Assembled Monolayer N in Soft Growth Proto-Cell of Simulations Stochastic Dynamics Simulating Self-Organization in Systems Biomolecular Complexity, Systems Chemistry, and Stem Cell Fate Siewert-Jan Marrink Siewert-Jan Alan Mark Winkler David IL087 IL085 IL086 OC049 OC050 ole of R ) of H Ox Adsorption anotubes N eterogeneously Catalyzed Catalyzed eterogeneously (001) Surface 5 O 2 PP – PosterPP – Presentation alogens as Selectivity Promoters alogens anoscale Oxidation Catalysts from First- Catalysts from Oxidation anoscale irst-Principles Study of Francesc Illas Francesc Axel Gross Axel Cathy Stampfl Cathy Ethene and Propene Epoxidation: Methanol Oxidation and Synthesis on Picture Cu(110): A Detailed Microscopic F N Zigzag and on Armchair Oxidative Dehydrogenation (OD H of Mechanism H Predicting Surface Phase-Diagrams of Sub- of Phase-Diagrams Surface Predicting N Principles Light Alkanes (Propane and Ethane) Over V the Hong Seok Kang Hong Fan Kangnian IL083 IL082 IL081 OC047 OC048 ommunication ydrogen 12 H -Dependent Diol Diol -Dependent 12 OC – Oral C OC – earrangement Mechanism Catalyzed Greg Sandala Greg Coitino E. Laura by Methylmalonyl-CoA Mutase by Methylmalonyl-CoA Abstraction from Substrate in the Process Catalyzed by Ethanolamine Ammonia-Lyase/B Theoretical Investigations of the R Assessing the Effect of Polarizing Environments on The Chemistry of Alzheimer’s Disease: Computational What’s a (Retired) Do? To Chemist for Mechanisms of An Exploration the Transformation of 8-Oxoguanine to Guanidinohydantoin and Spiroiminodihydantoin Computational Mutation Analysis B Coenzyme of H. Bernhard Schlegel H. Bernhard Arvi Rauk Kazunari Yoshizawa Kazunari Dehydratase IL079 IL078 IL077 OC045 OC046 , K

ode 2 N (M = Li – n+ → 2O ixed 2 F 4 / F vited Lecture IL – In ree Excitation F Cation by Ab Initio Path + 7 H 2 Integral Molecular Dynamics Simulation Tapio Rantala Tapio Ramírez-Solís Alejandro Ellak von Nagy-Felsobuki Tachikawa Masanori The Path-Integral Monte Carlo Electronic to Molecular Approach Structure Basis Set- Thermochemistry: Free Degree- An Efficient CASSC Ab Initio inTrends the Structures MH of Stabilities and Geometric Isotope Effect on the N Monte Quantum Multireference Carlo Threshold Selection Scheme. O to the Application Correlated Sampling in Correction Calculations with Diffusion Carlo Monte Quantum The Proton Affinitiesof Methane to Theory A Challenge Ethane: and Meredith Jordan Meredith James Anderson James Reaction Be – Ca; n = 1, 2) oon Tea Aftern IL075 IL074 OC044 OC042 OC043 OC041

3.20pm 3.00pm 2.40pm 2.20pm

3.40–4.10pm TUESDAY SEPTEMBER 16 SEPTEMBER TUESDAY

lecture lenary Pl – P PROGRAMME • TUESDAY SEPTEMBER 16 • TUESDAY PROGRAMME

19 PROGRAMME • TUESDAY SEPTEMBER 16

20 Pl – Plenary lecture IL – Invited Lecture OC – Oral Communication PP – Poster Presentation

TUESDAY SEPTEMBER 16

9.I Methods for Large Systems II 9.2 Organic Reactions I 9.3 Kinetics/Dynamics 9.4 Biological Structures & Simulations II 4.10–5.30pm Chair: Wei Wu Chair: Yun-Dong Wu Chair: Meredith Jordan Chair: Sason Shaik Parkside AuditoriumI Parkside 110AI Parkside G04I Parkside 110BI

Martin Quack Frank Neese Kendall Houk Quantum Chemical Kinetics and Arieh Warshel Computationally Efficient Simplified 4.10pm IL088 IL091 Distortion/Interaction Energies of IL094 Intramolecular Primary Processes Derived IL098 Computer Simulations of Biological Single Reference Correlation Bimolecular Reactions from High Resolution Spectroscopy of Functions Methods for Larger Molecules Simple Polyatomic Molecules and Clusters Joachim Sauer Accurate Energies of Transition Dong Hui Zhang Nino Russo Peter R. Schreiner 4.30pm IL089 State Structures and Intermediates IL092 IL095 Accurate Theoretical Study of Chemical IL099 Density Functional Theory Approaches in Sugars in Space? by Hybrid MP2:DFT and DFT+Disp Reaction Dynamics Enzymology Calculations

Milan Hodošcek Determination of the MurD Mechanism Allan East Veronique Van Speybroeck OC055 Krishnan Raghavachari Through Ab Initio QM/MM Analysis of Some First Principle Chemical Kinetics: From 4.50pm IL090 QM/QM Electronic Embedding IL093 IL096 Enzyme Complexes Studies of Petroleum Cracking Isolated Molecules to Supramolecular Models for Materials Chemistry Mechanisms Systems Denis Bucher OC056 Polarization of Water Molecules in Biological Systems Visit Vao-soongnern Marzio Rosi Wenning Wang Development of a Multiscale Ab Initio Investigations on Systems The Conformational Change and OC051 Modelling Method to Simulate OC053 OC057 Relevant for the Chemistry of the Translocation Mechanism of ATP-Binding Polymeric Materials: The Atmosphere António Varandas Cassette (ABC) Transporters Polyethylene Oxide System Accurate Potential Energy Surfaces and 5.10pm IL097 Anatole von Lilienfeld Dynamics: Clues for a Cost-Effective Geoffrey Wood From Molecular Grand-Canonical Imre Papai General Strategy Can We Probe the Solution Structure of OC052 Density Functional Theory Towards OC054 On the Reactivity of Frustrated Lewis OC058 Amyloid-Beta by using Replica Exchange the Rational First Principles Design Pairs Molecular Dynamics Simulations? of Chemical Compounds 5.30–7.30pm Poster Session 3 (PP351–PP525)

Please refer to the additional booklet “Posters – Authors – Participants” in your satchels for the full poster list, index of all authors and the list of participants. umerical Values umerical ature of the Chemical Bond N offmann Rules Revisited offmann eactivity: A Reactivity: A Chemical nderstanding uedenberg and Bader: Can the Brian Duke Brian Stirling András epulsion Phenomenon Spin Repulsion The U Bridge Between Qualitative Concepts N and The Chemical Bond as a Quantum Phenomenon Interference Conceptualizing Chemistry through Electrostatics Woodward The DFT: Conceptual H The Through the Differing Views of R be Resolved? Controversy Luis Arnaut Nascimento Marco Shridhar Gadre Shridhar Geerlings Paul Dulal Chandra Ghosh Dulal Chandra side 110BI ark 10.4 Concepts 10.4 Concepts Chair: P IL118 IL119 IL116 IL117 OC063 OC064 . An MP2 and N and Ga N ew Inorganic Compounds ew Inorganic ernušák c ules and Compatibility of ormation of Phosphaethyne Tamás Veszprémi Tamás Ford Tony Jen-Shiang Yu Jen-Shiang Ivan Orbitals in Overlap CCSD(T) Study Condensation of Polyhedral Boranes: Electron Counting R Predicting N Predicting Multiconfigurational Quantum Chemistry for Transition Metals and Actinides Theoretical Investigations on the in Quintuply- Distortion Structural Complexes Dichromium Bonded Dimers of In F Dimers and Trimers. A Study Mechanistic The Complexes of Boron Trifluoride with Phosphine and its Methyl Derivatives. An Ab Study Initio Eluvathingal Jemmis Eluvathingal Pekka Pyykkö Pekka Gagliardi Laura PP – PosterPP – Presentation Josef Michl Josef side G04I ark P 10.3 Novel Inorganic Compounds Chair: IL114 IL112 IL113 OC061 OC062 OC059 OC060 ommunication uture of the F OMACS Simulation R yperChem and H OC – Oral C OC – OMOS and G R yperProtein Packages Design Ideas in H Modelling the Dynamic Behaviour of Large Scale Biomolecular Systems: The G The Past, Present and Package Modelling AMBER Biomolecular Than Just COSMO More RS: Much COSMO- A Brief Introduction to Schrödinger’s Suite 2008 Modelling Neil Ostlund Neil Alan Mark Merz Kenneth Klamt Andreas Greenwood Jeremy Elfi Kraka side 110AI ark P 10.2 Software Symposium B 10.2 Software Chair: IL110 IL106 IL107 IL108 IL109 BOMOLE: On UR esponse Theory for vited Lecture IL – In R ew Coupled-Cluster Parallel Quantum Chemistry with the Code GAMESS Quantum Chemical Advances in the the in Advances Chemical Quantum Package Program Q-Chem Quantum Chemistry in Parallel with PQS Large Molecules with T the Performance of Spin-Component Scaled CC2 Approaches unctional Functional Density Amsterdam The What Suite ADF: What is Old, Program is N Christof Hättig Christof Schmidt W. Michael Evert Jan Baerends Evert Jan Head-Gordon Martin Pulay Peter Manuel Yáñez Manuel riumI dito side Au ark 10.1 Software Symposium A 10.1 Software Chair: P IL104 IL103 IL102 IL100 IL101

9.50am 9.30am 9.10am 8.30am 8.50am

WEDNESDAY SEPTEMBER 17 SEPTEMBER WEDNESDAY lecture lenary Pl – P

8.30–10.30am PROGRAMME • WEDNESDAY SEPTEMBER 17 • WEDNESDAY PROGRAMME

21 PROGRAMME • WEDNESDAY SEPTEMBER 17

22 Pl – Plenary lecture IL – Invited Lecture OC – Oral Communication PP – Poster Presentation

WEDNESDAY SEPTEMBER 17

Akitomo Tachibana The QED Stress Tensor Description of OC065 Chemical Bonds – Formulation of a Wibe de Jong Bernard Brooks Jesus Ugalde Non-Classical Bond Order Concept NWChem: Pushing the Scientific 10.10am IL105 IL111 Using CHARMM for Multiscale Modelling IL115 Sandwich Complexes of Functionalized Envelope on Large Computing Richard Harcourt and Examining Complex Reactions Aromatic Aluminium Rings Platforms 6 Electron 4-Centre and 4-Electron OC066 3-Centre Bonding: Valence Bond Structures for N2O4 and S3O2 Isomers, 2+ and S2I4

10.30–11.00am Morning Tea 11.4 Charge Transport/Quantum 11.1 Software Symposium C 11.2 Software Symposium D 11.3 Liquids Coherence 11.00am– Chair: Rika Kobayashi Chair: Notker Rösch Chair: Robert MacLagan 12.40pm Chair: Kangnian Fan Parkside AuditoriumI Parkside 110AI Parkside G04I Parkside 110BI

Daniel Crawford Alessandro Curioni Theresa Windus Michel Dupuis 11.00am IL120 The PSI3 Program Package: An Open- IL125 CPMD: New Frontiers for Ab Initio IL130 Dynamical Nucleation Theory Using Ab IL134 Charge Transport in Metal Oxides: A Source Quantum Chemistry Suite Molecular Dynamics in the Petaflop Era Initio Potentials Multi-Scale Investigation Ria Broer Trygve Helgaker Jürgen Hafner P. Mark Rodger OC069 The State of Transition Metals in The Quantum-Chemistry Ab Initio Simulations of Materials Using Finding Infrequent Events with Transition Metal Oxides 11.20am IL121 IL126 IL131 Program: Current Capabilities and VASP: Density Functional Theory and MD: Methods for Studying Crystal Marie-Liesse Doublet Ongoing Development Beyond Nucleation OC070 New Concepts of Redox Centers in Electrode Materials for Li-Ion Batteries Hans Lischka Teresa Head-Gordon Julian Gale Carlo Adamo COLUMBUS: An Efficient Quantum Experimental and Simulation Studies 11.40am IL122 IL127 The SIESTA Approach to Linear-Scaling IL132 IL135 Molecular Spintronics from a Chemical Tool for Multireference of Bulk Water and Hydration Water at Density Functional Theory Theoretical Point of View Configuration Interaction Interfaces Ross McKenzie Electronic Excited States in Optically OC071 Active Biomolecules: Quantum Systems Roland Lindh Patricia Hunt James Stewart with a Tuneable Environment Interaction The MOLCAS Package: A Platform for When Does a Reduction in Hydrogen 12.00pm IL123 IL128 Current Status of the Semiempirical IL133 Application and Development of Ab Bonding Lead to an Increase in Program MOPAC2007 Gemma Solomon Initio Methods Viscosity? When Things are not as They Seem: OC072 Quantum Interference Turns Molecular Electron Transfer “Rules” Upside Down.

Please refer to the additional booklet “Posters – Authors – Participants” in your satchels for the full poster list, index of all authors and the list of participants. Ben Powell Fernández-Gómez Manuel Strong Correlations in Organic What Role Superconductors: Molecular Calculations? First Principles for Theoretical Study of Phenyl-thiadiazol Electron- for Derivatives as Candidates Polymers Conducting OC073 OC074 ovel Ionic Liquids: An Ab An Ab Liquids: ovel Ionic Antonio Tilocca Antonio Ekaterina Izgorodina Ekaterina Classical and Car-Parrinello Molecular Glasses Bioactive of Studies Dynamics Design of N of Design Approach Initio PP – PosterPP – Presentation OC068 OC067 ommunication OC – Oral C OC – Towards Towards Multiscale Modelling of Materials: Quantum Mechanics-Based Methods for Extremely Large Systems Studio Materials using George Fitzgerald George IL129 vited Lecture IL – In n cursio Ex / ACES2: Computational Chemistry with Coupled-Cluster State-of-the-Art Techniques Jürgen Gauss Jürgen Lunch break IL124

12.20pm

12.40pm– WEDNESDAY SEPTEMBER 17 SEPTEMBER WEDNESDAY

lecture lenary Pl – P PROGRAMME • WEDNESDAY SEPTEMBER 17 • WEDNESDAY PROGRAMME

23 PROGRAMME • THURSDAY SEPTEMBER 18

24 Pl – Plenary lecture IL – Invited Lecture OC – Oral Communication PP – Poster Presentation

THURSDAY SEPTEMBER 18 12. Plenary Session 8.30–9.50am Chair: Mark Gordon Parkside AuditoriumI

8.30am PL008 Rodney Bartlett – 2008 Schrödinger Medal Lecture: Coupled-Cluster Theory in Quantum Chemistry: The Emergence of a New Paradigm

9.10am PL009 Lucas Visscher – 2006 Dirac Medal Lecture: Relativistic Electronic Structure Theory

9.50–10.20am Morning Tea

13.1 Theory II 13.2 Intermolecular Interactions 13.3 Organic and Inorganic Photochemistry 13.4 Biological Structures & Simulations III 10.20am– Chair: Rodney Bartlett Chair: Pavel Hobza Chair: Todd Martínez Chair: Julia Rice 12.20pm Parkside AuditoriumI Parkside 110AI Parkside G04I Parkside 110BI

Weitao Yang Mark Gordon Thorsten Klüner Russell Boyd 10.20am IL136 Insights and Progress in Density IL142 A General Approach to Intermolecular IL148 Surface Photochemistry from First IL153 The Electron Density as an Interpretive Functional Theory Interactions: Theory and Applications Principles Tool in Chemistry

Klaus Ruedenberg Marcus Elstner Accurate Ab Initio Anatomy of a Dieter Cremer Roger Amos What Governs the Charge Transfer in 10.40am IL137 Diatomic Potential Energy Curve at IL143 Efficient and Reliable DFT Treatment of IL149 Excitation Energies using a Re- IL154 DNA? The Role of DNA Conformation and Short, Medium and Long Ranges: The van der Waals Complexes parameterised CAM-B3LYP Functional Environment Fluorine Molecule

Georg Jansen Density Functional Theory Combined OC082 To be advised Frank Jensen Leticia González with Symmetry-Adapted Perturbation 11.00am IL138 Polarization Consistent Basis Sets: An IL144 IL150 Photochemistry, Dynamics, and Control Theory: Characterization of Overview in Organic Systems Intermolecular Interactions and OC083 To be advised Potential Energy Surfaces

Christian Mück-Lichtenfeld Dispersion-Corrected DFT for van OC077 der Waals Interactions of Large Miroslav Urban Poul Jørgensen Molecules Towards More Extended CCSD(T) A Hierarchical Optimization Strategy Wei-Hai Fang Calculations of Model H-Bonded and 11.20am IL139 for the Kohn-Sham Energy Using a IL151 Photodissociation of Aromatic Carbonyl IL156 Gregory Tschumper Stacked Dimers and Electron Affinities. Ground State Directed Optimization Compounds: A Theoretical Study Benchmark Interaction Energies and Can We Improve the Electron Affinity of Algorithm OC078 Non-Additivities for Weakly Bound Uracil? Non-Covalent Clusters: Extending Databases Beyond Dimers

Please refer to the additional booklet “Posters – Authors – Participants” in your satchels for the full poster list, index of all authors and the list of participants. esidues eceptors: R R of Catalytic a undamentals of Channel F ow Do We Compare? An Assessment of of An Assessment Compare? ow Do We ybrid Quantum Chemical and Molecular Renate Griffith Renate H GPCR Modelling. Shokhen Michael Mixed QM/MM Simulations of Electron Proteins Transfer H Mechanical Potential Simulations of Systems Enzyme Mechanical Gating of Some Important Ion versus Simulations Computational Experiments orce orce F Driving the of Rationalization pK the Controlling QM and QM/QM Approaches to Mechanisms Reactions Enzymatic of and Enzyme Acid/Base Catalysis Acid/Base Enzyme and Ursula Röthlisberger Field Martin Jiang Hualiang Piotr Paneth Piotr David Smith David side 110BI ark IV & Simulations Structures 14.4 Biological Chair: P IL158 IL170 IL171 IL157 OC085 OC086 adiative lifetimes for

R 2 ltrafast Photo-dynamics of Small U PP – PosterPP – Presentation nravelling the Shuttling Mechanism anostructures: Electronic Structure Structure Electronic anostructures: ew Quantum Chemical Techniques for anotechnology, Biotechnology, and Paolo Raiteri Paolo Yamashita Koichi George Bacskay George Kyoung Koo Baeck Koo Kyoung - Por Metallo States of Excited the Probing by Magnetic Phthalocyanines and phyrins A TD-DFT Study Dichroism. Circular Optical Properties of Metal N Effects Excitation Plasmon of Studies Ab Initio Molecular Dynamics Study for Molecules Polyatomic N N Photochemistry U in a Photoswitchable Multi-Component Bistable Rotaxane Surface and Coupling Electron-Phonon Cs/Cu(111) States of Electronic Quantum Chemical Computations of of Computations Chemical Quantum Spectroscopic Constants, Oscillator Strengths and CO and C CO and Tom Ziegler Tom Schatz George Jeffrey Reimers Jeffrey Marco Nascimento Marco side G04I ark 14.3 Optical Material Properties AFOSR/AOARD US by the Sponsored Chair: P IL167 IL168 IL152 OC081 OC082 OC079 OC080 ommunication on-Bonded Interactions on-Bonded eteronuclear Low Barrier H : In Silico Chemistry of OC – Oral C OC – K −) ( 11 omo- and Bonds ydrogen Intermolecular Complexes Intermolecular Enormous Substituent Effects on in CH vertex the of Acidity Brønsted HC(BH) H H Methods for N for Methods Beyond 0 Coupled-Cluster Approach to Dynamic Density Susceptibility and Waals to van der its Application Interactions Josef Michl Josef Yu Chin-Hui David Sherrill David Leszczynski Jerzy Bogumil Jeziorski Tony Ford Tony side 110AI ark 14.2 Hydrogen Bonds/Acids and Bases Chair: P IL163 IL164 IL145 IL146 IL147 ew N eaction R eliable Method R inetics, and our Integrals? our Integrals? K vited Lecture IL – In orce and unctionals: umerical Inaccuracies in F F ast and N F lux in Chemistry. F ybrid H outes Towards Accurate eaction R R DOL as a T ow Accurate Are Y Are ow Accurate eaction Valley Approach Valley nified Reaction F eactions – Application of the N D Thermochemistry, properties Response Maria Elena Fuentes Elena Maria Alexei Arbuznikov Alexei Electronic Reaction of Characterization Mechanisms The Mechanism of Barrier-less R U The The Incremental Scheme: A Local and Molecules for Method Correlation Solids Local C for the Calculation of Electronic Properties of Very Large Polyatomic Systems H Quantifying Calculations Chemical Quantum Elfi Kraka Toro-Labbé Alejandro Alistair Rendell Dolg Michael H. Bernhard Schlegel H. Bernhard riumI dito side Au ark P Lunch break Energy 14.1 Mechanisms/Potential Surfaces Chair: IL160 IL159 IL141 IL040 OC076 OC075

2.20pm 2.00pm 11.40am 12.20pm 12.00pm

THURSDAY SEPTEMBER 18 SEPTEMBER THURSDAY 2.00–3.40pm lecture lenary Pl – P

12.40–2.00pm PROGRAMME • THURSDAY SEPTEMBER 18 • THURSDAY PROGRAMME

25 PROGRAMME • THURSDAY SEPTEMBER 18

26 Pl – Plenary lecture IL – Invited Lecture OC – Oral Communication PP – Poster Presentation

THURSDAY SEPTEMBER 18

Yasushi Honda Sameer Varma Koichi Ohno Michiel Sprik OC091 Theoretical Studies on the Circular OC095 Mechanisms of Ion Recognition by Global Reaction Route Mapping on Density Functional Calculation of Dichroism Spectra of L-Amino Acids Biological Molecules 2.40pm IL161 the Potential Energy Surface via IL165 Acidity Constants using Proton Mike Ford Anharmonic Downward Distortion Jiri Mareda Insertion Methods OC092 The Optical Properties of Alkali – Noble OC096 Following Modelling of Synthetic Pore Sensors – Group 3 Alloys

Itamar Kass Bernd Ensing Marko Schreiber From Structure to Function in a Probing the Minimum Free Energy Benchmarks for Electronically Excited OC087 OC093 OC097 Membrane: A Theoretical Approach Pathway of Concerted Chemical States: CASPT2, CC2, CCSD, CC3, TDDFT Maciej Gutowski to Study the Activity of Membrane Reactions and DFT-MRCI Electron-Driven Acid-Base Chemistry: Proteins 3.00pm IL166 Proton Transfer from Hydrogen Chloride Ruth Pachter Masataka Nagaoka to Ammonia. of Molecular Ricardo Mancera Nonlinear Optical Absorbing Materials: Absolute Reaction Rates in Solution Orbitals Molecular Modelling of the Interactions OC088 OC094 Time-Dependent Density Functional OC098 via the Free Energy Gradient Method Theory Calculations of Photophysical of Glycosaminoglycans with the PECAM-1 with Molecular Dynamics Simulations Properties Receptor

Amalendu Chandra Jörg Grunenberg Hydrogen Bond Dynamics, Proton Understanding Carbohydrate Recognition: OC089 Transfer and Vibrational Spectral OC099 Raghavan Sunoj Towards the Rational Design of Biomimetic Diffusion in Aqueous Solutions from Dylan Jayatilaka Probing the Importance of Explicit Receptors First Principles Refractive Indices for Molecular Crystals 3.20pm IL164 Solvents/Additives in Organic IL169 Obtained from X-Ray Constrained Reactions Through Transition State Jean-Christophe Soetens Wavefunctions Modelling Hydrogen Bonding in Supercritical Henry Woodcock OC090 Ammonia as seen by Molecular OC100 How Sweet It Is: The Importance of Dynamics Simulations and Vibrational Solvation when Modelling Carbohydrates Spectroscopy

3.40–4.10pm Afternoon Tea

15.1 Biological Photochemistry 15.2 Organic Reactions II 15.3 Protein Folding 15.4 Solvation 4.10–5.30pm Chair: Miroslav Urban Chair: Kendall Houk Chair: Andrew Rohl Chair: Andreas Klamt Parkside AuditoriumI Parkside 110AI Parkside G04I Parkside 110BI

Benedetta Mennucci Walter Thiel Hendrik Zipse Jan H. Jensen Radiative and Non Radiative Decays of 4.10pm IL172 Surface Hopping Studies on Excited IL175 Modelling Reactivity and Selectivity in IL177 Prediction and Rationalization of IL180 Electronically Excited States in Complex State Dynamics of Nucleobases Organocatalysis Protein Stability and Activity Environments: A Quantum Mechanical Approach

Please refer to the additional booklet “Posters – Authors – Participants” in your satchels for the full poster list, index of all authors and the list of participants. ydrates eto-Enolate eto-Enolate Mark Iron Daniel Schofield Daniel T Investigation of the Implausible Implausible the of A DFT Investigation Dianion Organic A Water-Stable Probable: Conformational Study of Benzoylureas in Solvents Organic Coordination Complex Copper-Water From K of to Conformations Compounds H in Clathrate Polymorphism Brian Smith Brian Parasuk Vudhichai IL181 IL182 OC110 OC109 olding on the inetics and F K olding F PP – PosterPP – Presentation eplica-Exchange Simulations of Stefano Piana-Agostinetti Stefano Gervasio Francesco Protein-Protein Complex Formation Complex Protein-Protein Calculation of Thermodynamics with Atomistic Simulations Protein Conformational Plasticity: The CDK5 of Mechanism Closure Simulations of Protein at IBM Supercomputer BlueGene R William Swope William Gerhard Hummer Gerhard IL179 IL178 OC107 OC108 etenes K ommunication Interactions with 2 eaction Between R OC – Oral C OC – ydrogenation of Carbon Dioxide of ydrogenation nderstanding Stereoselectivity in ecent Computational Studies on the Fernando P. Cossío P. Fernando Henry David Bun Chan Sodupe Mariona Light Metal Clusters Metal Light Staudinger Imines and R H of A DFT Study that Catalyzes the A Zeolite H Interaction of Amino Acids with Silica Materials U Organocatalysis Asymmetric Richard M. W. Wong M. W. Richard arling Harbour IL176 OC103 OC104 OC105 OC106 rf, D y wharf, irst F side, cockle ba vited Lecture IL – In ucleic Acid Base N A Components: Quantum RN A/ N anquet – Dock Ines Corral Perez Corral Ines Zhang Hong Generating Singlet Oxygen from Phthalocyanines and Endoperoxides Quantum Mechanical Investigations in Green Dynamics Transfer Proton of (GFP) Protein Fluorescent Photochemistry and Mechanochemistry from Photostability and Photoreactivity in D Chemistry of Dimers and Monomers Principles Dynamics Principles Todd Martínez Todd Luis Serrano-Andrés congress B IL174 IL173 OC101 OC102

4.50pm 4.30 pm 7.00pm–

THURSDAY SEPTEMBER 18 SEPTEMBER THURSDAY 5.10–5.30pm

lecture lenary Pl – P PROGRAMME • THURSDAY SEPTEMBER 18 • THURSDAY PROGRAMME

27 PROGRAMME • FRIDAY SEPTEMBER 19

28 Pl – Plenary lecture IL – Invited Lecture OC – Oral Communication PP – Poster Presentation

FRIDAY SEPTEMBER 19

16. Plenary Session 8.30–9.50am Chair: Henry F. Schaefer III Parkside AuditoriumI

8.30am PL010 Martin Head-Gordon – Tractable Valence Space Models for Strong Electron Correlations

9.10am PL011 Shigeru Nagase – The Important Interplay between Theoretical Calculations and Experiment

9.50–10.20am Morning Tea

17. Closing Session 10.20am– Chair: Peter M. W. Gill 12.30pm Parkside AuditoriumI

10.20am PL012 Tim Clark – Simulating Biological Signal Transduction

Donald G. Truhlar – 2006 Schrödinger Medal Lecture: New Density Functionals with Broad Applicability for Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Transition Metals, 11.00am PL013 and Spectroscopy

11.40am– CLOSING CEREMONY & POSTER PRIZE PRESENTATIONS 12.30pm

Please refer to the additional booklet “Posters – Authors – Participants” in your satchels for the full poster list, index of all authors and the list of participants.