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Advances in Molecular Modeling in Chemistry, 2nd Edition

Molecular modeling has revolutionized the ways in which we understand, predict, and manipulate chemical systems, from simple molecules to complex biological macromaterials and functional nanomaterials. By bridging theory and experiment, computational approaches provide unprecedented insights into at...

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Formato: Online
Idioma:inglês
Publicado em: MDPI - Multidisciplinary Digital Publishing Institute 2026
Assuntos:
Deep learning
Molecule generation
Bidirectional
CycleGAN
Attention
Al nanoparticles
ReaxFF
Combustion
Hydrogen peroxide
Propylene oxide
Ethylene oxide
Antifoam
Interfacial molecular behaviors
Molecular dynamics simulation
Foam properties
Low-melting-point explosives
Molecular dynamic simulation
Interaction
Compatibility
Mechanical sensitivity
Reversible thermochromic dyes
Tea polyphenols
Polyester
Phase change energy storage
Smart textile
Clozapine
Molecular docking simulation
Virtual screening
Inflammation
Neurodegenerative disorder
Diabetes
Alzheimer’s diseases
CO2RR
Ionic liquids
DFT
Interface charge reconstruction
C–C coupling
Oil adsorption behavior
CO2 flooding
PH effect
Quartz surface
Interfacial interactions
thema EDItEUR::G Reference, Information and Interdisciplinary subjects::GP Research and information: general
Acesso em linha:ONIX_20260416T142754_9783725863983_46
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