संगणक उत्प्रेरण व्याख्यान शृंखला 

रसायन विभाग, भारतीय प्रौद्योगिकी संस्थान, रूड़की


Chemistry Department, Indian Institute of Technology, Roorkee

Encouraging Students to Explore Computational Catalysis

Speakers of  Computational Catalysis Lecture Series 2023

Prof.  Ian A Tonks

Department of Chemistry

University of Minnesota, United States

3:00 pm IST on 17 January 2023

Title: Ti - Catalyzed Oxidative Amination reactions:   A  Platform For Reaction Discovery 

Speakers of  Computational Catalysis Lecture Series 2022

Prof. Matthias Bickelhaupt

Head, Department of Chemistry & Pharmaceutical Sciences 

Department of Theoretical Chemistry, Vrije Universiteit Amsterdam (VU) 

6:30 pm IST on 23 September 2022

Title: Paradigm Shifts in Chemical Theory 

Prof. Vera Krewald

Technical University of Darmstadt, Germany

6:00 pm IST on 03 May 2022

Title: Electronic Structure Analysis of Complexes for Oxygen and Nitrogen Activation

Prof. Corinna R. Hess

Technical University of Munich, Germany 

5:30 pm IST on 30 March 2022

Title: Electro- and photocatalysis by the family of Metal-Mabiq complexes

Prof. Clemence Corminboeuf

École Polytechnique Fédérale de Lausanne (EPFL), Switzerland 

6:30 pm IST on 10th March 2022

Title:  Data-driven Approaches to Homogeneous Catalysis 

Prof. Christopher J. Cramer

Underwriters Laboratories Inc., USA

6:30 pm IST on 19th January 2022

Title: Spiral Feedback for Catalyst Design: Experiment & Theory

Speakers of  Computational Catalysis Lecture Series 2021

Prof. Marcel Swart

University of Girona, Spain

4:30 pm IST on 25 November 2021

Title:  A quantum-chemical view of oxidation catalysis

Prof. Kendall N. Houk

University of California, Los Angeles, USA

8:00 AM IST on  21 October 2021

Title: Pericyclic Reactions: Energies of Concert and Violations of the Woodward- Hoffmann Rules 

Prof. Sam P. De Visser

University of Manchester, UK

3:00 pm IST on 21 September  2021

Title:  Second-coordination sphere effects on enzymatic reaction mechanisms

Prof. M. H. Baik

KAIST, Republic of Korea

5:30 PM IST on  7 September 2021

Title: Computer Assisted Design of New Catalytic Reactions: Catalytic Borylation of Methane and Other Reactions 

Prof. Peng Liu

University of Pittsburgh, Pennsylvania

5:30 PM IST on 24 August 2021

Title: Towards Mechanistically Guided Design of Transition Metal Catalysts 

Prof. Pavlo O. Dral

Xiamen University, China

11 August 2020

Title: Quantum Chemistry in the Age of Machine Learning