The Laboratory for Chemical Computation and Modeling (Lab CCM) was established in October 2022 as one of the founding research divisions of the Institute for Computational Science and Artificial Intelligence (COSARI) of the Van Lang University. It aims to attract talented and dedicated researchers and students and pursue collaborative efforts to carry out innovative research work in the field of computational molecular and materials sciences. We endeavour to emerge as a division of excellence in the field both regionally and internationally.


The main aims of our research work are a discovery of novel chemical phenomena and properties, a understanding of chemical reactions and catalytic processes… at the molecular level, and a prediction of new types of compounds that could be used as improved or innovative materials in various applications in molecular, biomolecular and materials sciences, by using all the available arsenal of quantum chemical computations and theoretical modeling.

We use the methods directly derived from the basic postulates of quantum mechanics ranging from high accuracy molecular orbital methods (such as coupled-cluster theory, multi-configuration perturbation techniques….) to density functional theory techniques to determine the molecular structures, thermochemical parameters, spectroscopic signatures and chemical reactivities of different classes of compounds in the gas phase, solution and solid state. Molecular dynamics simulations are also applied to explore structures and properties of compounds in solution and solid materials.


We have interest in the theoretical study of a variety of classes of chemical compounds ranging from small molecules in the gas phase (related to processes in the atmosphere, interstellar media and origin of life), atomic clusters (with applications in catalysis, sensor and medicine), organic and organo-metallic compounds (with applications in cancer treatment), biochemical processes (in various diseases), solid polymers and crystals (with applications in semiconductors, opto-electronic devices, solar cells, metal ion batteries)… 

We pay a particular attention to the chemical bonding and fundamental concepts governing their molecular and electronic structures as well as their properties. We carry out computations on both experimentally accessible materials and model systems. For the former, much of our computational work is performed in collaboration with pertinent experimental groups and we enjoy much from such close interactions. 

Our current projects in the first year(s) focus on the following classes of compounds:



ProfNguyen Minh Tho (Nguyễn Minh Thọ)

Dr. Dileep Kumar

  • Position: Fulltime researcher
  • Areas of expertise: Chemical Kinetics, Colloid and Interface Science, Drugs with Additives, Surfactants, Amino acids/peptides
  • Email:
  • Google Scholar metric
  • ResearcherID: H-2652-2016
  • ORCID ID: 0000-0003-2913-5032

MScNguyen Ha Bao Ngan (Nguyễn Hà Bảo Ngân)

MScTruong Duc Toan (Trương Đức Toàn)

  • Position: Fulltime assistant researcher
  • Areas of expertise: Computational Biophysics, Statistical Physics, Computational Medicine
  • Email:
  • Google Scholar metric
  • ResearcherID: HKE-4632-2023

BScTran Dinh Loc (Trần Đình Lộc)