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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