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...
Na minha lista:
| Formato: | Online |
|---|---|
| Idioma: | inglês |
| Publicado em: |
MDPI - Multidisciplinary Digital Publishing Institute
2026
|
| Assuntos: | |
| Acesso em linha: | ONIX_20260416T142754_9783725863983_46 |
| Tags: |
Sem tags, seja o primeiro a adicionar uma tag!
|
| _version_ | 1869531236205068288 |
|---|---|
| collection | Directory of Open Access Books |
| description | 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 atomic-scale interactions, reaction mechanisms, and material properties, accelerating discovery across chemistry, biochemistry, and materials science. This Reprint of the Special Issue entitled “Advances in Molecular Modeling in Chemistry” aims to showcase cutting-edge developments in computational chemistry and molecular simulation. The Special Issue highlights innovative methodologies, algorithms, and applications in areas such as quantum chemical calculations, molecular dynamics and Monte Carlo simulations, machine learning and artificial intelligence in chemical modeling, etc. The studies published within this Reprint explore areas such as molecular dynamics simulations of oil adsorption behavior, the antifoaming mechanisms of surfactants, density functional theory calculations of catalytic mechanisms, drug discovery, and the evaluation of combustion mechanisms using reactive molecule force fields, among other topics. By bringing together diverse expertise, this Special Issue seeks to foster interdisciplinary dialog and inspire the next generation of computational strategies. |
| format | Online |
| id | doab-20.500.12854ir-175291 |
| institution | Directory of Open Access Books |
| language | eng |
| publishDate | 2026 |
| publishDateRange | 2026 |
| publishDateSort | 2026 |
| publisher | MDPI - Multidisciplinary Digital Publishing Institute |
| publisherStr | MDPI - Multidisciplinary Digital Publishing Institute |
| record_format | ojs |
| spelling | doab-20.500.12854ir-1752912026-04-16T20:04:30Z Advances in Molecular Modeling in Chemistry, 2nd Edition Zhang, Heng Yuan, Shiling 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 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 atomic-scale interactions, reaction mechanisms, and material properties, accelerating discovery across chemistry, biochemistry, and materials science. This Reprint of the Special Issue entitled “Advances in Molecular Modeling in Chemistry” aims to showcase cutting-edge developments in computational chemistry and molecular simulation. The Special Issue highlights innovative methodologies, algorithms, and applications in areas such as quantum chemical calculations, molecular dynamics and Monte Carlo simulations, machine learning and artificial intelligence in chemical modeling, etc. The studies published within this Reprint explore areas such as molecular dynamics simulations of oil adsorption behavior, the antifoaming mechanisms of surfactants, density functional theory calculations of catalytic mechanisms, drug discovery, and the evaluation of combustion mechanisms using reactive molecule force fields, among other topics. By bringing together diverse expertise, this Special Issue seeks to foster interdisciplinary dialog and inspire the next generation of computational strategies. 2026-04-16T20:04:25Z 2026-04-16T20:04:25Z 2026 book ONIX_20260416T142754_9783725863983_46 9783725863983 9783725863990 https://directory.doabooks.org/handle/20.500.12854/175291 eng application/octet-stream Attribution 4.0 International https://mdpi.com/books/ https://mdpi.com/books/pdfview/book/12203 MDPI - Multidisciplinary Digital Publishing Institute 10.3390/books978-3-7258-6399-0 10.3390/books978-3-7258-6399-0 46cabcaa-dd94-4bfe-87b4-55023c1b36d0 9783725863983 9783725863990 140 CH open access |
| spellingShingle | 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 Advances in Molecular Modeling in Chemistry, 2nd Edition |
| title | Advances in Molecular Modeling in Chemistry, 2nd Edition |
| title_full | Advances in Molecular Modeling in Chemistry, 2nd Edition |
| title_fullStr | Advances in Molecular Modeling in Chemistry, 2nd Edition |
| title_full_unstemmed | Advances in Molecular Modeling in Chemistry, 2nd Edition |
| title_short | Advances in Molecular Modeling in Chemistry, 2nd Edition |
| title_sort | advances in molecular modeling in chemistry 2nd edition |
| topic | 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 |
| topic_facet | 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 |
| url | ONIX_20260416T142754_9783725863983_46 |