P1. Nguyen Thi Mai

UNRAVELING HYDROGEN ADSORPTION ON TRANSITION

METAL-DOPED [MO3S13]2– CLUSTERS: INSIGHTS FROM

DENSITY FUNCTIONAL THEORY CALCULATIONS

P2. Pham Trung Quoc Anh

SCREENING AND EVALUATING THE SOLUBILITY OF TRITERPENOID

DERIVATIVES USING MACHINE LEARNING METHODS
INCORPORATING COMPUTATIONAL CHEMISTRY

P3. Ngo Thi Lan

HYDROGEN ADSORPTION ON NOBLE METAL NANOCLUSTERS:
INSIGHTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS

P4. Nguyen Hoang Lam

QUANTUM CHEMISTRY IN CHEMICAL EDUCATION:
NEGATIVE HYPERCONJUGATION FOR REASONING

THE STABILITY OF ALKYL CARBANIONS

P5. Ho Anh Kiet

Imidazole[1,5-a]pyridine derivatives as EGFR tyrosine kinase inhibitors
unraveled by umbrella sampling and steered molecular dynamics simulations

P6. Ngo Hoang Lan

Theoretical study on the electronic and optical

properties of TiO2

/FeMIL-88B composite

P7. Le Thi Cam Nhung

A theoretical study of the LinB3Si3

system: A remarkable

hydrogen storage material

P8. Nguyen Ha Bao Ngan

Cobalt and Chromium-Doped Silicon Clusters M@Sin
+

Structures, IR Spectra, Charge Effects, and Magnetism

P9. Nguyen Ha Bao Ngan

Formation of pyramidal structures through mixing gold and platinum atoms

The AuxPty

2+ clusters with x + y = 10

P10. Nguyen Ha Bao Ngan

Formation of C1 Products in the CO2

Electroreduction by Cu9Pd

Cluster Catalyst: unraveling Reaction Mechanism Insights

P11. Nguyen Huu Hieu

EXPLORING HEAT RELEASE OF COMBUSTION REACTIONS
IN PHOSPHORUS ADDITIVES: A COMPARATIVE
BENCHMARK STUDY UTILIZING GFN-XTB AND DFT
TECHNIQUES

P12. Truong Duc Toan

Realistic Drug Design Revealed the Potency of
a Novel Compound in Cancer Treatment

P13. Duong Van Long

A reinvestigation of the boron cluster B15

+/0/-

A consideration of aromaticity models

P14. Nguyen Thanh Si

Gold nanoclusters:

New structures – Theory and Experiment

P15. Nguyen Minh Tam

In silico screening of potential β-secretase (BACE1) inhibitors

from Vietherb database

P16. Tran Dinh Loc

Which better solvent for a hydrophobic drug loaded on a carrier?

Pure water vs. others?.

P17. Nguyen Hoang Son

Study on the interaction
graphene-doped Si with Ca atoms
adsorbed on the surface

P18. Vu Thi Huong Giang

A Theoretical Study of the Oxidation of Benzene by Manganese

Oxide Clusters: Formation of Quinone Intermediates

P19. Tung Dao Quang

INTEGRATED MACHINE LEARNING, MOLECULAR DOCKING AND
MOLECULAR DYNAMICS FOR SCREENING AND DESIGNING

NOVEL HDAC2 INHIBITORS

P20. Le Minh Tam

Investigation of the configuration and electronic

properties of nitrogen doped Graphdiyne bilayer by

density functional theory (DFT study)

P21. Tran Thi Nhan

Embedded on Hexagonal Boron Nitride Layer: A Potential Material
for H2S Gas Sensing Devices in Environment Containing S Vapor

P22. Dao Thi Thao Linh

DENSITY FUNCTIONAL THEORY STUDY ON THE DECOMPOSITION
MECHANISMS OF WATER CATALYZED BY Rh5 AND Rh6 CLUSTERS

P23. Vu Thi Huong Giang

A Theoretical Study of the Oxidation of Benzene by Manganese

Oxide Clusters: Formation of Quinone Intermediates

P24. Nguyen Minh Phuong

Crystal structure and photophysical properties of

(κ 2 -(N,O)-5,7-dichloro-2-methyl-8-
quinolinolate)di(pentafluorophenyl)borane:
Experiment and Density Functional Theory calculations

P25. Ta Quang Dat

SYNTHESIS AND THEORETICAL STUDY OF FLUORESCENT DYES

DERIVED FROM NITROGEN LIGAND

P26. Nguyen Van Hue

IDENTIFICATION OF POTENT ACHE INHIBITOR FORM NPACT DATABASE

THROUGH COMBINED COMPUTATIONAL APPROACHES>

P27. Nguyen Phuong Duy

Soft Coral steroid derivatives as Na + ,K + -ATPase protein inhibitor using in

silico docking approach for drug development

P28. Nguyen Xuan Ha

Molecular docking and molecular dynamics studies of natural
compounds from Baeckea frutescens L. to inhibit EGFR and HER2

P29. Hong Le Nhan

Computational study of the structures and properties of the boron cluster doped oxygen and lithium BnOnLin n= 1-7

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