Speaker

Affiliation

Title

1

Professor
Y.Z. Zheng

Xi'an Jiaotong University - Xi'an, China

Rare Earth-Nickel Cluster Complexes for Photo-catalytic CO₂ Reduction

2

Professor
Hue Minh Thi Nguyen

Hanoi National University of Education, Vietnam

Computational Approaches to the Study of  Reaction Mechanisms, Catalytic/Luminescent Materials and Biotarget Inhibitor Screening

Index

Speaker

Affiliation

Title

1

Professor
Takashiro Akitsu

Faculty of Science, Tokyo University of Science, Japan

Physical Meaning of Parameters from Conventional Frameworks and DFT

2

Professor
Debasis Koley

Computational Chemistry and Molecular Modelling (CCMM) Lab, Department of Chemical Sciences, Indian Institute of Science Education and Research (IISER) Kolkata, Mohanpur – 741 246, India

Copper catalyzed oxidative coupling reactions: A computational perspective

3

Professor
Saurabh Kumar Singh

Department of Chemistry, Indian Institute of Technology Hyderabad, Kandi, Sangareddy, Telangana, India

Computational designing of highly anisotropic lanthanide-based magnetic molecules and their integration in 2D and 3D networks

Index

Speaker

Affiliation

Title

1

Professor
Kuduva R. Vignesh

Department of Chemical Sciences, IISER Mohali, SAS Nagar, Punjab, India

Single-molecule magnetic and Single-molecule toroic behavior of 3d-4f complexes

2

Professor
Quan Manh Phung

Department of Chemistry and Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Chikusa, Nagoya 464-8602, Japan

Selective Methane-to-Methanol Conversion in Cu–CHA: Challenging the Radical Mechanism with High-Level Theory

3

Mr.
Vic Austen

Graduate School of Science, Nagoya University, Japan

Hydrogen atom transfer reaction by iron-oxo complexes: a DMRG-CASPT2 Study

Index

Speaker

Affiliation

Title

1

Mr.
Amit Gharu

Department of Chemical Sciences, IISER Mohali, SAS Nagar, Punjab, India

Single-molecule magnetic and Single-molecule toroic behavior of 3d-4f complexes

2

Mr.
Nguyen Phuong Duy

Faculty of Chemistry and Center for Computational Science, Hanoi National University of Education, Hanoi, Viet Nam

On the steroids extracted from soft corals against the NS3/4A protease of hepatitis C virus

3

Dr.
Phan Thi Thuy

Department of Chemistry, Vinh University, 182 Le Duan, Vinh City, Nghean 43000, Vietnam

Exploring the Potential of B₁₂C₁₂, B₁₂N₁₂, C₁₂N₁₂, and Al₁₂N₁₂ Nanocages as Talazoparib Carriers Using Density Functional Theory

4

Mr.
Nguyen Minh Phuong

Faculty of Chemistry and Center for Computational Science, Hanoi National University of Education, Hanoi, Viet Nam

Insights from quantum chemical investigations of BODIPY derivatives as metal-free photosensitizers

5

Mr.
Nguyen Van Hue

Faculty of Chemistry and Center for Computational Science, Hanoi National University of Education, Hanoi, Viet Nam

Virtual screening of Potential AChE Inhibitors: Predictive modelling by machine learning, molecular docking and molecular dynamics simulation

6

Professor
Ngo Tuan Cuong

Faculty of Chemistry and Center for Computational Science, Hanoi National University of Education, Hanoi, Viet Nam

DFT Study on the catalytic activity of [η₂-2-allyl-4-methoxy-5-{[(propan-2-yloxy)carbonyl]methoxy}phenyl-кC1)chlorido(pyridine-кN)platinum(II)] for a hydrosilylation reaction

7

Ms.
Nguyen Thi Thuy Duong

Faculty of Chemistry and Center for Computational Science, Hanoi National University of Education, Hanoi, Viet Nam

Single silver atom supported by a small silver cluster in FAU-X zeolite b-cage as catalyst for the CO oxidation

8

Dr.
Vu Thi Huong Giang

Faculty of Chemistry and Center for Computational Science, Hanoi National University of Education, Hanoi, Viet Nam

A theoretical study of the oxidation of benzene by manganese oxide clusters: formation of quinone intermediates