Confirmed Speakers


Prof. Avital Shurki (www) Design - insights from VB
Prof. Michelle Coote (www) Directionality and the Role of Polarization in Electrostatic Catalysis
Prof. Jan Evert Baerends (www) Why are metal surfaces good catalysts? On the role of (relief of) Pauli repulsion for the height of transition barriers
Prof. Helmut Schwarz (www) Single-atom Catalyzed Redox Reactions in the N2O/CO Couple: A Combined Experimental-Computational Approach
Prof. Yirong Mo (www) The Activation of CO by B2(NHC^R)_2: HOMO-LUMO Swap Without Photoinduction Prof. Peter Chen (www) Bond strengths in the gas phase, in solution, and in silico:  computational chemistry and experiment diverge
Prof. Célia Fonseca Guerra (www) Molecular Recognition from a Kohn-Sham Molecular Orbital Perspective:Insights from Theory into Structure and Stability of Guanine Quadruplexes
Prof. Martin Head-Gordon (www) Some recent advances in variational energy decomposition analysis
Prof. Klaus Ruedenberg (www) Identifying atoms and bonding interactions that are intrinsic to ab initio electronic molecular wave functions
Prof. Manuel Yanez (www) Changing the intrinsic reactivity of neutral molecules through the formation of alkaline-earth bonds 
Prof. Jeremy Harvey (www) Empirical Valence Bond Models: Insight from Chemical Bonding Analyses
Prof. H. Nakatsuji (www) Free Complement (FC) Theory as a General Electronic Structure Theory
Dr P. Su (www) Development of energy decomposition analysis scheme for various molecular interactions
Dr G. Gryn’ova Conceptual Framework of Molecular Electronics
Prof. O. Mo Alkaline-earth (Be, Mg, Ca) bonds at the origin of huge acidity enhancements
S. van der Lubbe Understanding Hydrogen Bonds from a Kohn-Sham Molecular Orbital Perspective: Pauli Matters
Prof. F. Duarte Unraveling the Role of Non–Covalent Interactions in Recognition and Catalysis
Prof. S. Shaik Oriented-External Electric Fields: New Effectors of Chemistry
H.M. Aitken Towards pH-switchable selectivity in organic synthesis
Dr E. Derat Understanding organometallic reactivities inside cyclodextrins
Dr Z. Chen Explicit construction of diabatic state and its application to the direct evaluation of electronic coupling
Dr V. Labet Asynchronous character of concerted mechanisms: decomposition into primitive processes
Dr B. Braida Ionic excited states: the Valence Bond alternative