Abstracts of the TCTC 2014
Slides available after the workshop
HOW TO UPLOAD YOUR ABSTRACT
In order to upload your abstract, you will need a valid login account.
Please contact us email and we will email you your login details.
Please be aware that the whole system has been reinitialized, so old accounts are not valid anymore.
CONTRIBUTORS: 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
- SPEAKERS: A template has been created with you name for you to fill in. Please upload your abstracts before 31st March 2014.
- POSTERS: If you wish to contribute with a poster, feel free to follow the prescribed template in the Poster section . Please upload your abstracts before 30th June 2014.
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.
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, USA
Title
Summary
Thomas Frauenheim
Affiliation
Title
Summary
Mario Piris
Affiliation
Title
Summary
Frontiers in computation
Robert Harrison and W. Scott Thornton
Institute for Advanced Computational Science, Stony Brook University
Evaluation of the GW method for applications in chemistry
The GW method is one of a hierarchy of many-body methods that forms an
analogue in the theory of solid-state-systems to coupled-cluster family of methods,though it is of necessity based upon the Green’s function rather than the wave
function. We examine the formulation and implementation of the GW and relatedmethods and evaluate their performance in comparison to standard quantum
chemical approaches.
Roland Lindh
Uppsala University
Title
Summary
Peter Taylor
University of Melbourne, Australia
Title
Summary
Kazuo Kitaura
Kobe University, Kobe Japan
The Fragment Molecular Orbital Method and Its Applications to Very Large Molecules
The fragment molecular orbital (FMO) method[1] is an approximate ab initio MO computational method for vary large molecules such as proteins. In the method a molecule is divided into fragments and ab initio MO calculations are performed on the fragments, their dimers and optionally trimers to obtain the total energy and other properties of the whole molecule. The method reproduces regular ab initio properties with good accuracy. Various FMO-based correlation methods have been developed including density functional theory (DFT), 2nd order Møller-Plesset perturbation theory (MP2), coupled cluster theory (CC), and MCSCF. Polarizable continuum model (PCM) was interfaced with FMO, allowing one to treat solvent effects of real size proteins. Recently, the analytical energy gradients and the second derivatives have been developed. In this presentation, I will talk about the FMO method and its applications to biomolecules.
[1] “The Fragment Molecular Orbital Method: Practical Applications to Large Molecular Systems”, Dmitri.G..Fedorov, Kazuo Kitaura, Eds., CRC press, Boca Raton, 2009.
Takahito Nakajima
RIKEN Advanced Institute for Computational Science, Kobe, Japan
NTChem Program Package
An atomic- and molecular-level understanding of drug actions and the mechanisms of a variety of chemical reactions will provide insight for developing new drugs and materials. Although a number of diverse experimental methods have been developed, it still remains difficult to investigate the state of complex molecules and to follow chemical reactions in detail. Therefore, a theoretical molecular science that can predict the properties and functions of matter at the atomic and molecular levels by means of molecular theoretical calculations is keenly awaited as a replacement for experiment. Theoretical molecular science has recently made great strides due to progress in molecular theory and computer development. However, it is still unsatisfactory for practical applications. Consequently, our main goal is to realize an updated theoretical molecular science by developing a molecular theory and calculation methods to handle large complex molecules with high precision under a variety of conditions. To achieve our aim, we have so far developed several methods of calculation. Examples include a way for resolving a significant problem facing conventional methods of calculation, in which the calculation volume increases dramatically when dealing with larger molecules; a way for improving the precision of calculations in molecular simulations; and a way for high-precision calculation of the properties of molecules containing heavy atoms such as metal atoms. We have integrated these calculation methods into a software package named NTChem that we are developing, which can run on the K computer and which contains a variety of high-performance calculation methods and functions. By selecting and combining appropriate methods, researchers can perform calculations suitable for their purpose. For example, it is possible to obtain a rough prediction of the properties of a molecule in a short period of time, or obtain a precise prediction by selecting a longer simulation. In addition, NTChem is designed for high performance on a computer with many compute nodes (high concurrency), and so it makes optimum use of the K computer’s processing power. In this talk, I will introduce the current and future projects for the NTChem software.
Reducing complexity
Garnet Chan
Princeton University, USA
Title
Summary
Thomas Miller
Caltech, USA
Title
Summary
Dominika Zgid
University of Michigan, USA
Title
Summary
Gustavo Scuseria
Rice University, USA
Title
Summary
George Booth
Affiliation
Title
Summary
Theoretical spectroscopy / Magnetism
Jeppe Olsen
Affiliation
Title
Summary
Daniel Crawford
Affiliation
Title
Summary
Trygve Helgaker
Affiliation
Title
Summary
Dynamics
Florent Calvo
University of Lyon, France
Title
Summary
Fabien Gatti
Université de Montpelier 2, France
Title
Summary
Aaron Kelly
Stanford University, USA
Title
Summary
Benjamin Lasorne
Imeperial College, UK
Title
Summary
Troy Van Voorhis
Massachusetts Institute of Technology
Title
Summary
Computational biochemistry / Solvation
Aurelien de la Lande
Paris-Sud University, France
Title
Summary
Lars Pettersson
Affiliation
Title
Summary
Ursula Roethlisberger
Affiliation
Title
Summary
G. Andres Cisneros
Department of Chemistry, Wayne State University, Detroit, MI 48202, USA
Development of accurate force fields for classical simulations
We have developed a novel force field, called the Gaussian Electrostatic Model (GEM), that employs explicit molecular charge densities. These densities are employed to calculate each term in the Morokuma-style decompositon of the quantum mechanical intermolecular interaction, i.e., Coulomb, exchange--repulsion, polarization, charge--transfer and dispersion. GEM enables the evaluation of intermolecular interactions for molecular systems with errors below chemical accuracy for each component, and provides a novel procedure to obtain distributed multipoles (GEM--DM). We will discuss the details of our method, advances in the implementation of a GEM variant for molecular dynamics simulations, recent applications of this variant for liquid water simulations, and applications of GEM--DM for the development of AMOEBA for ionic liquids simulations.
Yingkai Zhang
Affiliation
Title
Summary
Guillaume Lamoureux
Affiliation
Title
Summary
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, Spain
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.
Frederik Tielens
Univesité Pierre et Marie Curie
Title
Summary
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
Posters
Alexey I. Baranov
Inorganic Chemistry II, Department of Chemistry and Food Chemistry, Dresden University of Technology, Max Planck Institute for Chemical Physics of Solids, Dresden, Germany.
Indicators for Quantitative Atomic Shell Structure Analysis from Fully Relativistic Calculations
One of the most fundamental concepts of chemistry is the concept of atomic shell structure. In the field of real space bonding analysis several bonding indicators have been proposed to reveal shell structure of chemical elements and thus visually represent key entities of chemical bonding like bonds or lone pairs. This type of analysis should be especially beneficial for relativistic 2c- or 4c-formalisms, eliminating the necessity of direct analysis of complicated multicomponent wavefunction.
This work presents an electron localizability indicator for spatially antisymmetrized electrons, which can be used to reveal an atomic shell structure at quantitative level in real space from the results of fully relativistic calculations. The indicator is universal and equally applicable for two-component and scalar-relativistic methods. Shell structures of heavy elements, calculated using this indicator from the results of fully relativistic, ZORA scalar relativistic and nonrelativistic numerical Kohn-Sham LDA calculations are reported and compared with each other.
[1] Baranov, A. I. J. Comp. Chem. 2014, 35, 565.
Contributor's name
Affiliation
Title
Summary
[1] Popelier, P. L. A.; Brémond, É. A. G. Int.J.Quant.Chem. 2009, 109, 2542.