UNRAVELING HYDROGEN ADSORPTION ON TRANSITION

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

DENSITY FUNCTIONAL THEORY CALCULATIONS

SCREENING AND EVALUATING THE SOLUBILITY OF TRITERPENOID

DERIVATIVES USING MACHINE LEARNING METHODS
INCORPORATING COMPUTATIONAL CHEMISTRY

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

QUANTUM CHEMISTRY IN CHEMICAL EDUCATION:
NEGATIVE HYPERCONJUGATION FOR REASONING

THE STABILITY OF ALKYL CARBANIONS

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

Theoretical study on the electronic and optical

properties of TiO2

/FeMIL-88B composite

A theoretical study of the LinB3Si3

system: A remarkable

hydrogen storage material

Cobalt and Chromium-Doped Silicon Clusters M@Sin
+

Structures, IR Spectra, Charge Effects, and Magnetism

Formation of pyramidal structures through mixing gold and platinum atoms

The AuxPty

2+ clusters with x + y = 10

Formation of C1 Products in the CO2

Electroreduction by Cu9Pd

Cluster Catalyst: unraveling Reaction Mechanism Insights

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

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

A reinvestigation of the boron cluster B15

+/0/-

A consideration of aromaticity models

Gold nanoclusters:

New structures – Theory and Experiment

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

from Vietherb database

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

Pure water vs. others?.

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

A Theoretical Study of the Oxidation of Benzene by Manganese

Oxide Clusters: Formation of Quinone Intermediates

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

NOVEL HDAC2 INHIBITORS

Investigation of the configuration and electronic

properties of nitrogen doped Graphdiyne bilayer by

density functional theory (DFT study)

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

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

A Theoretical Study of the Oxidation of Benzene by Manganese

Oxide Clusters: Formation of Quinone Intermediates

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

SYNTHESIS AND THEORETICAL STUDY OF FLUORESCENT DYES

DERIVED FROM NITROGEN LIGAND

IDENTIFICATION OF POTENT ACHE INHIBITOR FORM NPACT DATABASE

THROUGH COMBINED COMPUTATIONAL APPROACHES>

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

silico docking approach for drug development

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

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

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