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AI-Guided Design and Property Prediction for Zeolites and Nanoporous Materials / / edited by German Sastre and Frits Daeyaert
| AI-Guided Design and Property Prediction for Zeolites and Nanoporous Materials / / edited by German Sastre and Frits Daeyaert |
| Autore | Sastre German |
| Edizione | [First edition.] |
| Pubbl/distr/stampa | Hoboken, NJ : , : John Wiley & Sons Ltd, , [2023] |
| Descrizione fisica | xxvi, 431 pages : color illustrations ; ; 27 cm |
| Disciplina | 539.12 |
| Soggetto topico |
Molecules - Models
Artificial intelligence |
| ISBN |
1-119-81978-4
1-119-81976-8 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | The confluence of organo-cations, inorganic species, and molecular modeling on the discovery of new zeolite structures and compositions / Christopher M. Lew, Dan Xie, Joel E. Schmidt, Saleh Elomari, Tracy M. Davis, and Stacey I. Zones -- Efficient data utilization in training machine learning models for nanoporous materials screening / Jiham Kim. |
| Record Nr. | UNINA-9910829950803321 |
Sastre German
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| Hoboken, NJ : , : John Wiley & Sons Ltd, , [2023] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Bibliography on molecular and crystal structure models / / Deane K. Smith
| Bibliography on molecular and crystal structure models / / Deane K. Smith |
| Autore | Smith Deane K (Deane Kingsley) |
| Pubbl/distr/stampa | Washington : , : U.S. Dept. of Commerce, National Bureau of Standards, , 1960 |
| Descrizione fisica | 1 online resource (iv, 7 pages) |
| Disciplina | 016.54122 |
| Collana | NBS monograph |
| Soggetto topico |
Chemistry, Physical and theoretical
Crystals - Models Molecules - Models |
| Soggetto genere / forma |
Bibliography
Bibliographies. |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910712910403321 |
|
Smith Deane K (Deane Kingsley)
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| Washington : , : U.S. Dept. of Commerce, National Bureau of Standards, , 1960 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Foldamers [[electronic resource] ] : structure, properties, and applications / / edited by Stefan Hecht and Ivan Huc ; foreword by François Diederich
| Foldamers [[electronic resource] ] : structure, properties, and applications / / edited by Stefan Hecht and Ivan Huc ; foreword by François Diederich |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, c2007 |
| Descrizione fisica | 1 online resource (459 p.) |
| Disciplina |
541
547.7 |
| Altri autori (Persone) |
HechtStefan <1974->
HucIvan |
| Soggetto topico |
Chemistry, Technical
Molecules - Models Oligomers |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-281-08796-3
1-282-11841-2 9786612118418 9786611087968 3-527-61147-9 3-527-61148-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Foldamers; Foreword; Contents; Preface; List of Contributors; Part 1 Structure: Foldamer Design Concepts; 1 Foldamers Based on Local Conformational Preferences; 1.1 Introduction; 1.2 Rigidly Locked Molecules; 1.3 Predictable Foldamers; 1.3.1 Local Conformational Control; 1.3.2 Folded Conformations of π-conjugated Systems; 1.3.2.1 Crescents and Helices; 1.3.2.2 Linear Strands; 1.3.2.3 Macrocycles; 1.3.3 Partially π-conjugated Oligomers; 1.4 Semi-rigid Backbones; 1.4.1 Tertiary Aromatic Amides, Imides and Ureas; 1.4.2 Tertiary Aliphatic Amides: Polyprolines and Peptoids
1.4.3 Hindered Polymer and Oligomer Backbones1.5 Conformational Transitions; 1.6 Conclusion and Perspectives; References; 2 Foldamers Based on Remote Intrastrand Interactions; 2.1 Introduction; 2.2 What can be Learned from Strategies used to Control Conformations of α-Polypeptides?; 2.3 Helices from Homogeneous Oligomeric Backbones with Periodicity at the Monomer Level: ω-Peptides and their Analogs; 2.3.1 Compact Helices with Large (>10 atoms) H-bonded Rings; 2.3.1.1 The Homologation Strategy: β- and γ-Peptide Foldamers 2.3.1.2 Imposing Backbone Conformational Restriction/Pre-organization for Optimal Helical Folding2.3.1.3 Folding in an Aqueous Environment; 2.3.1.4 Dynamics of β- and γ-Peptide Helices: Evidence for Noncooperative Folding/Unfolding Processes; 2.3.2 Extended Helices with Small H-bonded Rings Centered at a Single Residue; 2.3.2.1 α-Peptides: the γ-Helix; 2.3.2.2 ω-Peptides with Specific Conformation-stabilizing Elements; 2.3.2.3 Stabilizing Local Backbone Conformation by Inverse-Bifurcation Involving an Additional Heteroatom; 2.4 Oligoamide Mixed Helices 2.4.1 The α-Oligopeptide Precedent: from Antibiotic Gramicidin A to Poly-Gln Aggregates in Huntington's Disease2.4.2 Introducing Periodicity at the Level of a Dimer Unit in β-Peptides leads to a Remarkably Stable Mixed Helical Fold; 2.4.2.1 By Mixing β(2)- and β(3)-Amino Acids; 2.4.2.2 Additional Substitution Patterns Stabilizing the Mixed 10/12- (12/10-) Helix; 2.4.3 Extending the Concept of Mixed Helices; 2.5 Nonperiodic Structures: Open Chain β-Turn-like Motifs and Hairpins in Designed Homo-oligomers; 2.5.1 Sheet-forming ω-peptides; 2.5.2 Turn Segment for Hairpin Formation 2.6 Expanding Structural Diversity with Heterogeneous Backbones2.6.1 From Discrete ω-Amino Acid Guests in α-Helices to Helical α,ω- and β,γ-Peptide Hybrids; 2.6.2 Hairpins from α,ω-Peptide Hybrids; 2.6.3 Sculpting New Shapes by Integrating H-Bonding, Aromatic Interactions and Multiple Levels of Pre-organization; 2.7 Conclusion and Outlook; References; 3 Foldamers Based on Solvophobic Effects; 3.1 Introduction; 3.2 Learning from Solvophobically Driven Assemblies - Intermolecular Solvophobic Interactions; 3.3 Learning from Synthetic and Biological Polymers 3.4 Recent Advances in Foldamers Based on Solvophobic Effects |
| Record Nr. | UNINA-9910144010903321 |
| Weinheim, : Wiley-VCH, c2007 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Foldamers [[electronic resource] ] : structure, properties, and applications / / edited by Stefan Hecht and Ivan Huc ; foreword by François Diederich
| Foldamers [[electronic resource] ] : structure, properties, and applications / / edited by Stefan Hecht and Ivan Huc ; foreword by François Diederich |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, c2007 |
| Descrizione fisica | 1 online resource (459 p.) |
| Disciplina |
541
547.7 |
| Altri autori (Persone) |
HechtStefan <1974->
HucIvan |
| Soggetto topico |
Chemistry, Technical
Molecules - Models Oligomers |
| ISBN |
1-281-08796-3
1-282-11841-2 9786612118418 9786611087968 3-527-61147-9 3-527-61148-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Foldamers; Foreword; Contents; Preface; List of Contributors; Part 1 Structure: Foldamer Design Concepts; 1 Foldamers Based on Local Conformational Preferences; 1.1 Introduction; 1.2 Rigidly Locked Molecules; 1.3 Predictable Foldamers; 1.3.1 Local Conformational Control; 1.3.2 Folded Conformations of π-conjugated Systems; 1.3.2.1 Crescents and Helices; 1.3.2.2 Linear Strands; 1.3.2.3 Macrocycles; 1.3.3 Partially π-conjugated Oligomers; 1.4 Semi-rigid Backbones; 1.4.1 Tertiary Aromatic Amides, Imides and Ureas; 1.4.2 Tertiary Aliphatic Amides: Polyprolines and Peptoids
1.4.3 Hindered Polymer and Oligomer Backbones1.5 Conformational Transitions; 1.6 Conclusion and Perspectives; References; 2 Foldamers Based on Remote Intrastrand Interactions; 2.1 Introduction; 2.2 What can be Learned from Strategies used to Control Conformations of α-Polypeptides?; 2.3 Helices from Homogeneous Oligomeric Backbones with Periodicity at the Monomer Level: ω-Peptides and their Analogs; 2.3.1 Compact Helices with Large (>10 atoms) H-bonded Rings; 2.3.1.1 The Homologation Strategy: β- and γ-Peptide Foldamers 2.3.1.2 Imposing Backbone Conformational Restriction/Pre-organization for Optimal Helical Folding2.3.1.3 Folding in an Aqueous Environment; 2.3.1.4 Dynamics of β- and γ-Peptide Helices: Evidence for Noncooperative Folding/Unfolding Processes; 2.3.2 Extended Helices with Small H-bonded Rings Centered at a Single Residue; 2.3.2.1 α-Peptides: the γ-Helix; 2.3.2.2 ω-Peptides with Specific Conformation-stabilizing Elements; 2.3.2.3 Stabilizing Local Backbone Conformation by Inverse-Bifurcation Involving an Additional Heteroatom; 2.4 Oligoamide Mixed Helices 2.4.1 The α-Oligopeptide Precedent: from Antibiotic Gramicidin A to Poly-Gln Aggregates in Huntington's Disease2.4.2 Introducing Periodicity at the Level of a Dimer Unit in β-Peptides leads to a Remarkably Stable Mixed Helical Fold; 2.4.2.1 By Mixing β(2)- and β(3)-Amino Acids; 2.4.2.2 Additional Substitution Patterns Stabilizing the Mixed 10/12- (12/10-) Helix; 2.4.3 Extending the Concept of Mixed Helices; 2.5 Nonperiodic Structures: Open Chain β-Turn-like Motifs and Hairpins in Designed Homo-oligomers; 2.5.1 Sheet-forming ω-peptides; 2.5.2 Turn Segment for Hairpin Formation 2.6 Expanding Structural Diversity with Heterogeneous Backbones2.6.1 From Discrete ω-Amino Acid Guests in α-Helices to Helical α,ω- and β,γ-Peptide Hybrids; 2.6.2 Hairpins from α,ω-Peptide Hybrids; 2.6.3 Sculpting New Shapes by Integrating H-Bonding, Aromatic Interactions and Multiple Levels of Pre-organization; 2.7 Conclusion and Outlook; References; 3 Foldamers Based on Solvophobic Effects; 3.1 Introduction; 3.2 Learning from Solvophobically Driven Assemblies - Intermolecular Solvophobic Interactions; 3.3 Learning from Synthetic and Biological Polymers 3.4 Recent Advances in Foldamers Based on Solvophobic Effects |
| Record Nr. | UNINA-9910830554803321 |
| Weinheim, : Wiley-VCH, c2007 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Foldamers [[electronic resource] ] : structure, properties, and applications / / edited by Stefan Hecht and Ivan Huc ; foreword by François Diederich
| Foldamers [[electronic resource] ] : structure, properties, and applications / / edited by Stefan Hecht and Ivan Huc ; foreword by François Diederich |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, c2007 |
| Descrizione fisica | 1 online resource (459 p.) |
| Disciplina |
541
547.7 |
| Altri autori (Persone) |
HechtStefan <1974->
HucIvan |
| Soggetto topico |
Chemistry, Technical
Molecules - Models Oligomers |
| ISBN |
1-281-08796-3
1-282-11841-2 9786612118418 9786611087968 3-527-61147-9 3-527-61148-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Foldamers; Foreword; Contents; Preface; List of Contributors; Part 1 Structure: Foldamer Design Concepts; 1 Foldamers Based on Local Conformational Preferences; 1.1 Introduction; 1.2 Rigidly Locked Molecules; 1.3 Predictable Foldamers; 1.3.1 Local Conformational Control; 1.3.2 Folded Conformations of π-conjugated Systems; 1.3.2.1 Crescents and Helices; 1.3.2.2 Linear Strands; 1.3.2.3 Macrocycles; 1.3.3 Partially π-conjugated Oligomers; 1.4 Semi-rigid Backbones; 1.4.1 Tertiary Aromatic Amides, Imides and Ureas; 1.4.2 Tertiary Aliphatic Amides: Polyprolines and Peptoids
1.4.3 Hindered Polymer and Oligomer Backbones1.5 Conformational Transitions; 1.6 Conclusion and Perspectives; References; 2 Foldamers Based on Remote Intrastrand Interactions; 2.1 Introduction; 2.2 What can be Learned from Strategies used to Control Conformations of α-Polypeptides?; 2.3 Helices from Homogeneous Oligomeric Backbones with Periodicity at the Monomer Level: ω-Peptides and their Analogs; 2.3.1 Compact Helices with Large (>10 atoms) H-bonded Rings; 2.3.1.1 The Homologation Strategy: β- and γ-Peptide Foldamers 2.3.1.2 Imposing Backbone Conformational Restriction/Pre-organization for Optimal Helical Folding2.3.1.3 Folding in an Aqueous Environment; 2.3.1.4 Dynamics of β- and γ-Peptide Helices: Evidence for Noncooperative Folding/Unfolding Processes; 2.3.2 Extended Helices with Small H-bonded Rings Centered at a Single Residue; 2.3.2.1 α-Peptides: the γ-Helix; 2.3.2.2 ω-Peptides with Specific Conformation-stabilizing Elements; 2.3.2.3 Stabilizing Local Backbone Conformation by Inverse-Bifurcation Involving an Additional Heteroatom; 2.4 Oligoamide Mixed Helices 2.4.1 The α-Oligopeptide Precedent: from Antibiotic Gramicidin A to Poly-Gln Aggregates in Huntington's Disease2.4.2 Introducing Periodicity at the Level of a Dimer Unit in β-Peptides leads to a Remarkably Stable Mixed Helical Fold; 2.4.2.1 By Mixing β(2)- and β(3)-Amino Acids; 2.4.2.2 Additional Substitution Patterns Stabilizing the Mixed 10/12- (12/10-) Helix; 2.4.3 Extending the Concept of Mixed Helices; 2.5 Nonperiodic Structures: Open Chain β-Turn-like Motifs and Hairpins in Designed Homo-oligomers; 2.5.1 Sheet-forming ω-peptides; 2.5.2 Turn Segment for Hairpin Formation 2.6 Expanding Structural Diversity with Heterogeneous Backbones2.6.1 From Discrete ω-Amino Acid Guests in α-Helices to Helical α,ω- and β,γ-Peptide Hybrids; 2.6.2 Hairpins from α,ω-Peptide Hybrids; 2.6.3 Sculpting New Shapes by Integrating H-Bonding, Aromatic Interactions and Multiple Levels of Pre-organization; 2.7 Conclusion and Outlook; References; 3 Foldamers Based on Solvophobic Effects; 3.1 Introduction; 3.2 Learning from Solvophobically Driven Assemblies - Intermolecular Solvophobic Interactions; 3.3 Learning from Synthetic and Biological Polymers 3.4 Recent Advances in Foldamers Based on Solvophobic Effects |
| Record Nr. | UNINA-9910841081003321 |
| Weinheim, : Wiley-VCH, c2007 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Geometry of chemical graphs : polycycles and two-faced maps / Michel Deza, Mathieu Dutour Sikirić
| Geometry of chemical graphs : polycycles and two-faced maps / Michel Deza, Mathieu Dutour Sikirić |
| Autore | Deza, Michel |
| Pubbl/distr/stampa | Cambridge : Cambridge University Press, 2008 |
| Descrizione fisica | x, 306 p. : ill. ; 25 cm |
| Disciplina | 541.220151 |
| Altri autori (Persone) | Dutour Sikirić, Mathieuauthor |
| Collana | Encyclopedia of mathematics and its applications ; 119 |
| Soggetto topico |
Molecules - Models
Chemical models - Mathematics |
| ISBN |
9780521873079
052187307X |
| Classificazione |
LC QD480.D49
AMS 05C10 AMS 52B70 AMS 92E10 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | und |
| Record Nr. | UNISALENTO-991003903249707536 |
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Deza, Michel
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| Cambridge : Cambridge University Press, 2008 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. del Salento | ||
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Graph-theoretical matrices in chemistry / / Duanka Janeic, University of Primorska, Faculty of Mathematics, Natural Sciences and Information Technologies, Koper, Slovenia; Ante Milicevic, The Institute for Medical Research and Occupatio
| Graph-theoretical matrices in chemistry / / Duanka Janeic, University of Primorska, Faculty of Mathematics, Natural Sciences and Information Technologies, Koper, Slovenia; Ante Milicevic, The Institute for Medical Research and Occupatio |
| Autore | Janeic Duanka |
| Pubbl/distr/stampa | Boca Raton : , : CRC Press, , [2015] |
| Descrizione fisica | 1 online resource (174 p.) |
| Disciplina | 541/.224 |
| Soggetto topico |
Chemical structure
Molecules - Models |
| ISBN | 0-429-17223-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Front Cover; Contents; Preface to the Second Edition; Preface to the First Edition; Chapter 1: Introduction; Chapter 2: The Adjacency Matrix and Related Matrices; Chapter 3: Incidence Matrices; Chapter 4: The Distance Matrix and Related Matrices; Chapter 5: Special Matrices; Chapter 6: Graphical Matrices; Chapter 7: Concluding Remarks; Back Cover |
| Record Nr. | UNINA-9910788117303321 |
|
Janeic Duanka
|
||
| Boca Raton : , : CRC Press, , [2015] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Graph-theoretical matrices in chemistry / / Duanka Janeic, University of Primorska, Faculty of Mathematics, Natural Sciences and Information Technologies, Koper, Slovenia; Ante Milicevic, The Institute for Medical Research and Occupatio
| Graph-theoretical matrices in chemistry / / Duanka Janeic, University of Primorska, Faculty of Mathematics, Natural Sciences and Information Technologies, Koper, Slovenia; Ante Milicevic, The Institute for Medical Research and Occupatio |
| Autore | Janeic Duanka |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Boca Raton : , : CRC Press, , [2015] |
| Descrizione fisica | 1 online resource (174 p.) |
| Disciplina | 541/.224 |
| Soggetto topico |
Chemical structure
Molecules - Models |
| ISBN | 0-429-17223-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Front Cover; Contents; Preface to the Second Edition; Preface to the First Edition; Chapter 1: Introduction; Chapter 2: The Adjacency Matrix and Related Matrices; Chapter 3: Incidence Matrices; Chapter 4: The Distance Matrix and Related Matrices; Chapter 5: Special Matrices; Chapter 6: Graphical Matrices; Chapter 7: Concluding Remarks; Back Cover |
| Record Nr. | UNINA-9910812187703321 |
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Janeic Duanka
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| Boca Raton : , : CRC Press, , [2015] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Internet electronic journal of molecular design : IEJMD
| Internet electronic journal of molecular design : IEJMD |
| Pubbl/distr/stampa | [Galveston, TX], : BioChem Press, ©2001- |
| Disciplina | 572.8 |
| Soggetto topico |
Molecules - Models
Molecular structure Computer-aided design Models, Molecular Molecular Structure Computer-Aided Design chemical structure computer-aided design |
| Soggetto genere / forma |
Periodical
Internet resource Periodicals. |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | IEJMD |
| Record Nr. | UNINA-9910144241103321 |
| [Galveston, TX], : BioChem Press, ©2001- | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Journal of computer-aided molecular design
| Journal of computer-aided molecular design |
| Pubbl/distr/stampa | [Dordrecht], : Kluwer Academic Publishers, 1987- |
| Disciplina | 539.12 |
| Soggetto topico |
Molecules - Models
Computer-aided design Drugs - Design Developmental pharmacology Molecular Biology Molecular Conformation Biomedical Engineering Computer Simulation Molécules - Modèles Conception assistée par ordinateur |
| Soggetto genere / forma |
Periodical
Periodicals. |
| ISSN | 1573-4951 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | Computer-aided molecular design |
| Record Nr. | UNINA-9910146475203321 |
| [Dordrecht], : Kluwer Academic Publishers, 1987- | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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