Valence Bond Tutorial Course - 2017

Organizers: Avital Shurki, Jerusalem, and Zhenhua Chen, Xiamen

An international hands-on workshop on the Valence Bond method
3rd edition of the series following the Paris (2012) and Xiamen (2015) workshops

September 4-7, 2017 in Aachen, Germany

The tutorial course takes place following the conference The Chemical Bonds at the 21st Century - 2017, a satellite meeting to the WATOC 2017 in Munich.

Valence Bond (VB) theory has undeniable predictive power, which is enhanced by the direct connection it provides to chemists’ language and concepts, such as Lewis structures, resonance, and arrow-pushing notation. VB theory, therefore, is not merely merely useful for quantifying chemical phenomena, but provides a framework for advanced chemical concepts that continues to lead to new insights into electronic structure and chemical reactivity.

During the three-days tutorials, we aim to give the participants a solid understanding of the foundations of modern VB theory, and teach them how to use the XMVB program, one of the most efficient current ab initio Valence Bond programs, for application on chemical problems. The tutorials will thus include plenary lectures on Valence Bond theory, methods, and related models, and "hands-on" computational sessions on the XMVB program.

A new enhanced version of the XMVB program (XMVB 3.0) will be released for this tutorials, that will be again significantly improved in terms of computational efficiency compared to the current version. Computational chemistry has experienced a rapid growth in recent years. However, despite the “chemical bond” concept being a paramount cornerstone in chemistry, many of the research works have been devoted to the pure computations with little insight related to the chemist’s conceptual models.

Registration

For registration please go to the registration page.

Only a limited number of places in the computer lab is available. Registration will be closed when the limit is reached.

Workshop schedule

 

 

Sep 4th

Sep 5th

Sep 6th

Sep 7th

  9:00-10:30

 

 

 

Lecture 2

Lecture 4

Hands-on Labs

10:30-11:00

coffee break

 

11:00-11:45

 

Lecture 3

Lecture 5

11:45-12:30

 

Lecture 6

12:30-14:00

Lunch

 

 

14:00-14:30

 

Tutorial Lecture

Tutorial Lecture

Hands-on Labs

14:30-18:00

 

Hands-on Labs

Hands-on Labs

19:30-21:00

Lecture 1

 

 

 

 

 

List of Lecturers

  • Benoît Braïda
  • Zhenhua Chen
  • David L. Cooper
  • Philippe Hiberty
  • Sason Shaik
  • Avital Shurki
  • Peifeng Su
  • Wei Wu

List of Tutors

  • Benoît Braïda
  • Zhenhua Chen
  • Junjing Gu
  • Avital Shurki
  • Peifeng Su
  • Fuming Ying
  • Chen Zhou