- Professor T. Blundell
Protein Structure-Based Drug Design
- Professor Dieter Cremer
New Developments in the Calculation of Molecular Properties and
- Professor Wilfred F. van Gunsteren
Molecular Dynamics Simulation of Proteins
- Professor K. W. Houk
Exploration of Pericyclic Reaction Transition Structures with Quantum
- Professor Peter A. Kollman
Molecular Dynamics and Free Energy Calculations of Complex
- Professor Dr. Werner Kutzelnigg
Ab Initio Calculations of NMR Shielding Tensors with Applications in
- Professor Keiji Morokuma
The IMOMM (Intergrated MO+MM),IMOMO and ONIOM (our own
N-layered Intergrated MO+MM) Methods and their Applications to Large
- Professor J. A. Pople
A Survey of Theoretical Models
- Professor H. Schwarz
Holy Grails in Gas-Phase Ion Chemistry
- Professor S. Shaik
To Be or Not To Be Delocalized is the Question. A Different Story of
- Professor Walter Thiel
Computational Methods for Large Molecules
- Professor Harel Weinstein
Peptides, Nucleic Acids, Hormones and Loops in Receptors: Theoretical
Organic Chemistry of Structure and Function in the Biological
Mechanisms of Proteins and DNA
- Professor Frank Weinhold
Nature of Hydrogen Bonding in Clusters, Liquids and Enzymes.
--an ab-initio, Natural Bond Orbital Perspective --
- Professor David Avnir
The Continous Symmetry and Continous Chirality Approach to
- Professor Thomas Bally
Isomerizations of C8H8+. : Experiments and Calculations in Synergy
- Professor R. Bartlett
The First Principle Prediction of Coupling Constants for Carbocations
and Other Molecules.
- Professor Michael V. Basilevsky
Collective Medium Coordinates as a New Concept of Theoretical Chemistry.
- Professor J. Bertran
The Role of the Solvent and the Catalyst on Friedel-Crafts Reaction. An
Empirical Valence Bond (EVB) Approach
- Professor Dr. J. Brickmann
Molecular Modelling in the World of Wide Web
- Professor Weston Thatcher Borden
Violation of Hund's Rule -- Telling Experimentalists Where to Look and
What to Look For
- Dr. Tim Clark
One-electron Oxidation of DNA Base Pairs: Ab-initio, Density
Functional and Semiempirical MO Calculations
- Professor Ron Elber
Long Time Dynamics of Biomolecules.
- Professor Gernot Frenking
Metal-Ligand Bonding in Transition Metal Complexes with High and Low
- Professor Jurgen Gauss
Theoretical Prediction of NMR Spectra Using Coupled-Cluster
- Professor Joseph Gerratt
Modern Valence Bond Theory: Insights into Molecular Electronic
Structure and Chemical Processes.
- Professor Peter M.W. Gill
Chemistry Without Coulomb Tails.
- Professor Roger Grev
The Vibrational Frequencies of Halosilylenes HSiX (X=F, Cl, Br)
- Professor Philippe Charles Hiberty
Reconciling Simplicity and Accuracy: Compact Valence Bond Wave Functions
with Breathing Orbitals
- Professor Shmaryau Hoz
Charge Delocalization in Diacetylene Anion.
- Professor Akiko Itai
New Methods For Rational Lead Generation
- Dr. Miri Karni
Substituent Effects on the Stability of Triply Bonded Silicon
- Professor Uzi Kaldor
Systems with Heavy and Super-Heavy Atoms Computed by the
Relativistic Coupled-Cluster Method.
- Professor Wolfram Koch
Reaction Mechanisms of Transition Metal Cation Mediated CC- and CH-Bond
Activations in Hydrocarbons.
- Professor Dani Kost
Aromatic Charge Transfer Complexes; A Semiempirical Molecular
- Dr. Patrick Lam
Recent Advances in the Design and Molecular Recognition of Cyclic HIV
- Dr. Richard Lavery
Modeling DNA Under Stress.
- Dr. Gilda H. LOEW
Structure of Transient Peroxide Intermediate of Peroxidases by AB
- Professor Jean Paul Malrieu
To be announced
- Professor Kenneth Merz Jr.
Application and Development of Quantum Mechanical/Molecular
Mechanical Methods and Beyond
- Professor Josef Michl
Spin-Orbit Coupling in Biradicals
- Professor Vladimir Minkin
Computational Modelling of Mechanisms of the Circumambulatory
Rearrangements of Main-Group Migrants.
- Dr. Klaus Muller
On the Paradigm Shift from Rational to Random Design
- Professor Shigeru Nagase
Recent progress in Endohedral Metallofullerenes.
- Professor Eiji Osawa
Cluster Conformational Analysis of Large and Flexible Molecules: Seco
Acids used by Woodward in His Total Synthesis of Erythromycin.
- Dr. Andreas Perczel
Ab-initio Calculations in Peptide Structure Determination
- Professor Addy Pross
Mechanism of Alkyl radical Addition to Alkenes. A Theoretical Study
- Professor Pekka Pyykko
Closed-Shell Attractions Between Heavy Metals.
- Professor Leo Radom
Planar Tetracoordinate Carbon
- Professor Graham Richards
Two-dimensional Molecular Representations and Their role in Protein
- Professor Henry S. Rzepa
The Internet as a Computational Chemistry tool.
- Professor Andrej Sali
Protein Structure Modeling by Satisfaction of Spatial Restraints.
- Professor Joachim Sauer
Integrated Ab Initio.Molecular Mechanics
Approach for Predicting the Structure and Reactivity of Zeolite
- Professor Henry F. Schaefer III
Is Density Functional Theory Appropriate for Inorganic Molecular
- Professor H.Bernard Schlegel
Developments in Geometry Optimizations
- Professor Paul von Rage Schleyer
What is Aromaticity.
- Dr. Peter Schwerdtfeger
Second-Order Jahn-Teller Distortions in EX3 Compounds.
- Professor Gustavo Scuseria
Achieving Linear Scaling in Density Functional Theory Calculations of
- Professor Jeffrey Skolnick
Design Principles of Globular Proteins
- Professor Reiner Sustmann
The Influence of Reactant Polarity on the Course of
- Professor Arieh Warshel
Recent Advances in Reliable Modeling of Chemical Reactions in
Solutions and Proteins.