Abstracts of the TCTC 2014
Slides available after the workshop
SPEAKERS : please add below, in your own section, your title talk and abstract :
- first : log in;
- click on your name in the "Contents" box below, this will lead you to your own section;
- your section starts with your name as the title line, click on [edit] (far right).
- >>> How to insert a picture in your abstract
The order of abstracts follow the program of the workshop.
This is an example
Contributor's name
Affiliation
Title
Summary
[1] Popelier, P. L. A.; Brémond, É. A. G. Int.J.Quant.Chem. 2009, 109, 2542.
Frontiers in computation
Robert Harrison
Stony Brook University
Title
Summary
Roland Lindh
Uppsala University
Title
Summary
Peter Taylor
University of Melbourne
Title
Summary
Kazuo Kitaura
Kobe University'
Title
Summary
Takahito Nakajima
AICS, RIKEN
Title
Summary
High accuracy methods /Relativistic corrections
Debashis Mukherjee
Affiliation
Title
Summary
Seiichiro Ten-no
Affiliation
Title
Summary
Tron Saue
Affiliation
Title
Summary
Toru Shiozaki
Affiliation
Title
Summary
Density functional theory
Guanhua Chan
Affiliation
Title
Summary
John Perdew
Affiliation
Title
Summary
Adrienn Ruzsinszky
Affiliation
Title
Summary
Xin Xu
Affiliation
Title
Summary
Weitao Yang
Duke University
Title
Summary
Theoretical spectroscopy / Magnetism
Jeppe Olsen
Affiliation
Title
Summary
Daniel Crawford
Affiliation
Title
Summary
Trygve Helgaker
Affiliation
Title
Summary
Dynamics
Material science/ Catalysis
Michel A. Van Hove
Institute of Computational and Theoretical Studies & Department of Physics, Hong Kong Baptist University, Hong Kong SAR, China
Rotor molecules as machines
Molecular machines are gaining increasing interest, especially from a biological perspective. They promise to create and control mechanical motion at length scales down to the nanometer. Some molecular machines cause reciprocal motion, as in muscles and switches, while others cause rotational motion, as in flagellae: we focus here on rotor molecules.
Nature developed a variety of molecular machines to create and control motion. These natural machines tend to be complex and robust, due to the need to operate reliably for long times in variable biological environments.
In the last few decades, scientists have synthesized a wide range of new, relatively simpler molecular machines and learned to control and observe some of their important motions, mostly in solution. Increasingly, molecular motors have also been investigated at solid surfaces, allowing the use of surface science techniques for studying monolayers of well-oriented molecules. Nanoscience techniques have added further possibilities.
We shall discuss basic issues of the operation of molecular motors, including energy conversion steps, continuous energy supply, the role of thermal energy, intentional start and stop of motion, and unidirectionality of motion. Without intentional control of these aspects, motors create random motion and are largely useless.
This work was supported by grants from the Hong Kong Baptist University Strategic Development Fund, the Hong Kong RGC, the NBRPC and the NSFC, and by HKBU’s High Performance Cluster Computing Centre, which receives funding from the Hong Kong RGC, UGC and HKBU.
RuiQin Zhang
CiteU HongKong
Title
Summary
Alexis Markovits
Université Pierre et Marie Curie
Title
Summary
Monica Calatayud
Univesité Pierre et Marie Curie
Title
Summary
Javier Fdez. Sanz
Universidad de Sevilla
Mechanism of the Water-Gas Shift Reaction: Insights from First Principles Calculations
The traditional approach to the optimization of metal/oxide catalysts has focused on the properties of the metal and the selection of the proper oxide for its dispersion. The importance of metal–oxide interfaces has long been recognized, but the molecular determination of their properties and role is only now emerging. In this talk we focus on the water gas shift reaction, WGSR, a chemical process that allows for obtaining clean molecular hydrogen: CO+H2O → CO2+H2. Bulk like phases or extended surfaces of coinage metals show low catalytic activity that improves when supported on a metal-oxide. Several reaction mechanisms have been proposed. In the redox mechanism, CO reacts with oxygen derived from the dissociation of H2O. In the associative process, the formation of a carboxyl intermediate must precede the production of H2 and CO2. The mechanism involves several steps that can take place at different sites of the catalyst: the metal, the support or the interface. Besides the dispersion effect, the role of the support is to increase the interaction with water and facilitate its dissociation. DF calculations show that supported CeOX nanoparticles are highly efficient in water splitting. Furthermore The M/CeOx /TiO2 (110) surfaces display outstanding activity for the WGS, in the sequence: Pt > Cu > Au. Such a high catalytic activity reflects the unique properties of the mixed-metal oxide at the nanometer level. STM and DF calculations show that Ce deposition on TiO2 (110) at low coverage gives rise to Ce2O3 dimers specifically aligned, indicating that the substrate imposes on the ceria NPs unusual coordination modes enhancing their chemical reactivity.
Chemical concepts
Paul Ayers
Using molecular properties to define similarity measures and predict chemical properties
Jerzy Cioslowski
Some aspects of Bader’s theory
Robert Ponec
"New theoretical methods for the analysis of chemical bonding
Patrick Bultinck
Degenerate states: a challenge to common reactivity descriptors
Angel M Pendas
Learning (and teaching) chemical bonding from the statistics of electron populations in spatial domains
Paul Geerlings
Conceptual DFT, Theoretical Models of Chemical Bonding
Eduard Matito
Aromaticity
Computational biochemistry / Solvation
Reducing complexity
Garnet Chan
Princeton University
Title
Summary
Thomas Miller
Caltech
Title
Summary
Gustavo Scuseria
Rice University
Title
Summary