Info
- Utilizzare la checkbox di selezione a fianco di ciascun documento per attivare le funzionalità di stampa, invio email, download nei formati disponibili del (i) record.
Chemical applications of molecular modelling / Jonathan M. Goodman
| Chemical applications of molecular modelling / Jonathan M. Goodman |
| Autore | Goodman, Jonathan M. |
| Pubbl/distr/stampa |
Cambridge (Eng) : < |
| Descrizione fisica | XV, 216 p., [4] c. di tav. : ill. color. ; 24 cm. |
| Disciplina | 541.220113 |
| Soggetto topico |
Simulazione (chimica)
Elaboratori elettronici - Impiego in chimica Chimica fisica - Modelli molecolari - Simulazione |
| ISBN | 0-85404-579-1 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNIBAS-000011896 |
Goodman, Jonathan M.
|
||
| Cambridge (Eng) : <<The>> Royal Society of Chemistry, c1998 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. della Basilicata | ||
| ||
Computer–Based Structure Elucidation from Spectral Data : The Art of Solving Problems / / by Mikhail E. Elyashberg, Antony J. Williams
| Computer–Based Structure Elucidation from Spectral Data : The Art of Solving Problems / / by Mikhail E. Elyashberg, Antony J. Williams |
| Autore | Elyashberg Mikhail E |
| Edizione | [1st ed. 2015.] |
| Pubbl/distr/stampa | Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2015 |
| Descrizione fisica | 1 online resource (458 p.) |
| Disciplina | 541.220113 |
| Collana | Lecture Notes in Chemistry |
| Soggetto topico |
Spectrum analysis
Chemistry, Organic Chemistry, Physical and theoretical Cheminformatics Spectroscopy/Spectrometry Organic Chemistry Physical Chemistry Computer Applications in Chemistry |
| ISBN | 3-662-46402-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | PART I: ACD/Structure Elucidator Expert System -- Fundamentals of the Structure Elucidator Expert Systems -- Strategies of Structure Elucidation -- PART II: Getting Started Structure Elucidator -- Simple Examples of Structure Elucidation -- PART III: Solution of Real World Problems.- Structure Elucidation Using Strict Structure Generation -- Structure Elucidation Using Fuzzy Structure Generation. |
| Record Nr. | UNINA-9910298635103321 |
|
Elyashberg Mikhail E
|
||
| Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2015 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Foundations of Molecular Modeling and Simulation : Select Papers from FOMMS 2018 / / edited by Edward J. Maginn, Jeffrey Errington
| Foundations of Molecular Modeling and Simulation : Select Papers from FOMMS 2018 / / edited by Edward J. Maginn, Jeffrey Errington |
| Edizione | [1st ed. 2021.] |
| Pubbl/distr/stampa | Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2021 |
| Descrizione fisica | 1 online resource (x, 220 pages) : illustrations |
| Disciplina | 541.220113 |
| Collana | Molecular Modeling and Simulation, Applications and Perspectives |
| Soggetto topico |
Molecular dynamics
Molecules - Models Chemical engineering Statistical Mechanics Molecular Dynamics Molecular Modelling Chemical Engineering |
| ISBN | 981-336-639-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Strain Controlling Catalytic Efficiency of Water Oxidation for Ni1-xFexOOH alloy -- The Role of Entropy in the Structural Transitions in Zeolitic Imidazolate Frameworks -- Coarse-grained modeling and simulations of thermoresponsive biopolymers and polymer nanocomposites with specific and directional interactions -- Dissipative Particle Dynamics Approaches to Modeling the Self-Assembly and Morphology of Neutral and Ionic Block Copolymers in Solution -- The Statistical Mechanics of Solution-phase Nucleation: CaCO3 Revisited -- Efficient Sampling of High-Dimensional Free Energy Landscapes: A Review of Parallel Bias Metadynamics. |
| Record Nr. | UNINA-9910768172003321 |
| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2021 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Foundations of Molecular Modeling and Simulation : Select Papers from FOMMS 2015 / / edited by Randall Q Snurr, Claire S. Adjiman, David A. Kofke
| Foundations of Molecular Modeling and Simulation : Select Papers from FOMMS 2015 / / edited by Randall Q Snurr, Claire S. Adjiman, David A. Kofke |
| Edizione | [1st ed. 2016.] |
| Pubbl/distr/stampa | Singapore : , : Springer Singapore : , : Imprint : Springer, , 2016 |
| Descrizione fisica | 1 online resource (176 p.) |
| Disciplina | 541.220113 |
| Collana | Molecular Modeling and Simulation, Applications and Perspectives |
| Soggetto topico |
Biochemical engineering
Applied mathematics Engineering mathematics Molecular biology Materials science Biochemical Engineering Mathematical and Computational Engineering Molecular Medicine Characterization and Evaluation of Materials |
| ISBN | 981-10-1128-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | A Discontinuous-Potential Model for Protein-Protein Interactions -- Probing How Defects in Self-Assembled Monolayers Affect Peptide Adsorption with Molecular Simulation -- Development of a Coarse-Grained Water Forcefield Via Multistate Iterative Boltzmann Inversion -- Optimizing Molecular Models through Force Field Parameterization via the Efficient Combination of Modular Program Packages -- A Hierarchical, Component Based Approach to Screening Properties of Soft Matter -- Quantum Virial Coefficients via Path Integral Monte Carlo with Semi-Classical Beads -- Homogeneous Nucleation of [Dmim+][Cl-] from its Supercooled Liquid Phase: A Molecular Simulation Study -- Influence of the Precursor Composition and Reaction Conditions on Raney-Nickel Catalytic System -- Atomistic Modeling and Simulation at Solving Gas-Extraction Problems -- Atomistic Simulations of CO2 During “Trapdoor” Adsorption Onto Na-Rho Zeolite. |
| Record Nr. | UNINA-9910254038303321 |
| Singapore : , : Springer Singapore : , : Imprint : Springer, , 2016 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Modeling of molecular properties [[electronic resource] /] / edited by Peter Comba
| Modeling of molecular properties [[electronic resource] /] / edited by Peter Comba |
| Edizione | [2nd ed.] |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, c2011 |
| Descrizione fisica | 1 online resource (513 p.) |
| Disciplina |
541.220113
620.11299 |
| Altri autori (Persone) | CombaPeter |
| Soggetto topico |
Biochemistry
Chemistry, Inorganic Chemistry, Organic Molecules - Models |
| ISBN |
3-527-63641-2
1-283-86977-2 3-527-63642-0 3-527-63640-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Modeling of Molecular Properties; Contents; Preface; List of Contributors; Part One: Theory and Concepts; 1 Accurate Dispersion-Corrected Density Functionals for General Chemistry Applications; 1.1 Introduction; 1.2 Theoretical Background; 1.2.1 Double-Hybrid Density Functionals; 1.2.2 London-Dispersion-Corrected DFT; 1.3 Examples; 1.3.1 GMTKN30; 1.3.2 A Mechanistic Study with B2PLYP-D; 1.3.3 Double-Hybrids for Excited States; 1.4 Summary and Conclusions; References; 2 Free-Energy Surfaces and Chemical Reaction Mechanisms and Kinetics; 2.1 Introduction; 2.2 Elementary Reactions
2.3 Two Consecutive Steps2.4 Multiple Consecutive Steps; 2.5 Competing Reactions; 2.6 Catalysis; 2.7 Conclusions; References; 3 The Art of Choosing the Right Quantum Chemical Excited-State Method for Large Molecular Systems; 3.1 Introduction; 3.2 Existing Excited-State Methods for Medium-Sized and Large Molecules; 3.2.1 Wavefunction-Based ab initio Methods; 3.2.2 Density-Based Methods; 3.3 Analysis of Electronic Transitions; 3.4 Calculation of Static Absorption and Fluorescence Spectra; 3.5 Dark States; 3.5.1 Excited Electronic States with Large Double Excitation Character 3.5.2 Charge-Transfer Excited States3.6 Summary and Conclusions; References; 4 Assigning and Understanding NMR Shifts of Paramagnetic Metal Complexes; 4.1 The Aim and Scope of the Chapter; 4.2 Basic Theory of Paramagnetic NMR; 4.2.1 The Origin of the Hyper.ne Shift; 4.2.1.1 The Contact Shift; 4.2.1.2 The Pseudocontact Shift; 4.2.2 Relaxation and Line Widths; 4.2.2.1 Electronic Relaxation; 4.2.2.2 Dipolar Relaxation; 4.2.2.3 Contact Relaxation; 4.2.2.4 Curie Relaxation; 4.2.3 Advice for Recording Paramagnetic NMR Spectra; 4.3 Signal Assignments; 4.3.1 Comparison of Similar Compounds 4.3.2 Separation of Contact and Pseudocontact Shift4.3.3 Estimating the Dipolar Contributions; 4.3.4 DFT-Calculation of Spin-Densities; 4.4 Case Studies; 4.4.1 Organochromium Complexes; 4.4.2 Nickel Complexes; References; 5 Tracing Ultrafast Electron Dynamics by Modern Propagator Approaches; 5.1 Charge Migration Processes; 5.1.1 Theoretical Considerations of Charge Migration; 5.2 Interatomic Coulombic Decay in Noble Gas Clusters; 5.2.1 Theoretical Considerations of ICD; References; 6 Natural Bond Orbitals and Lewis-Like Structures of Copper Blue Proteins 6.1 Introduction: Localized Bonding Concepts in Copper Chemistry6.2 Localized Bonds and Molecular Geometries in Polyatomic Cu Complexes; 6.3 Copper Blue Proteins and Localized Bonds; 6.4 Summary; References; 7 Predictive Modeling of Molecular Properties: Can We Go Beyond Interpretation?; 7.1 Introduction; 7.2 Models and Modeling; 7.3 Parameterized Classical and Quantum Mechanical Theories; 7.4 Predictive Energies and Structures; 7.5 Other Gas-Phase Properties; 7.6 Solvent Effects: The Major Problem; 7.7 Reaction Selectivity; 7.8 Biological and Pharmaceutical Modeling; 7.8.1 SAR Modeling 7.8.2 Force Fields, Docking, and Scoring |
| Record Nr. | UNINA-9910138049003321 |
| Weinheim, : Wiley-VCH, c2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Modeling of molecular properties / / edited by Peter Comba
| Modeling of molecular properties / / edited by Peter Comba |
| Edizione | [2nd ed.] |
| Pubbl/distr/stampa | Weinheim, : Wiley-VCH, c2011 |
| Descrizione fisica | 1 online resource (513 p.) |
| Disciplina |
541.220113
620.11299 |
| Altri autori (Persone) | CombaPeter |
| Soggetto topico |
Biochemistry
Chemistry, Inorganic Chemistry, Organic Molecules - Models |
| ISBN |
9783527636419
3527636412 9781283869775 1283869772 9783527636426 3527636420 9783527636402 3527636404 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Modeling of Molecular Properties; Contents; Preface; List of Contributors; Part One: Theory and Concepts; 1 Accurate Dispersion-Corrected Density Functionals for General Chemistry Applications; 1.1 Introduction; 1.2 Theoretical Background; 1.2.1 Double-Hybrid Density Functionals; 1.2.2 London-Dispersion-Corrected DFT; 1.3 Examples; 1.3.1 GMTKN30; 1.3.2 A Mechanistic Study with B2PLYP-D; 1.3.3 Double-Hybrids for Excited States; 1.4 Summary and Conclusions; References; 2 Free-Energy Surfaces and Chemical Reaction Mechanisms and Kinetics; 2.1 Introduction; 2.2 Elementary Reactions
2.3 Two Consecutive Steps2.4 Multiple Consecutive Steps; 2.5 Competing Reactions; 2.6 Catalysis; 2.7 Conclusions; References; 3 The Art of Choosing the Right Quantum Chemical Excited-State Method for Large Molecular Systems; 3.1 Introduction; 3.2 Existing Excited-State Methods for Medium-Sized and Large Molecules; 3.2.1 Wavefunction-Based ab initio Methods; 3.2.2 Density-Based Methods; 3.3 Analysis of Electronic Transitions; 3.4 Calculation of Static Absorption and Fluorescence Spectra; 3.5 Dark States; 3.5.1 Excited Electronic States with Large Double Excitation Character 3.5.2 Charge-Transfer Excited States3.6 Summary and Conclusions; References; 4 Assigning and Understanding NMR Shifts of Paramagnetic Metal Complexes; 4.1 The Aim and Scope of the Chapter; 4.2 Basic Theory of Paramagnetic NMR; 4.2.1 The Origin of the Hyper.ne Shift; 4.2.1.1 The Contact Shift; 4.2.1.2 The Pseudocontact Shift; 4.2.2 Relaxation and Line Widths; 4.2.2.1 Electronic Relaxation; 4.2.2.2 Dipolar Relaxation; 4.2.2.3 Contact Relaxation; 4.2.2.4 Curie Relaxation; 4.2.3 Advice for Recording Paramagnetic NMR Spectra; 4.3 Signal Assignments; 4.3.1 Comparison of Similar Compounds 4.3.2 Separation of Contact and Pseudocontact Shift4.3.3 Estimating the Dipolar Contributions; 4.3.4 DFT-Calculation of Spin-Densities; 4.4 Case Studies; 4.4.1 Organochromium Complexes; 4.4.2 Nickel Complexes; References; 5 Tracing Ultrafast Electron Dynamics by Modern Propagator Approaches; 5.1 Charge Migration Processes; 5.1.1 Theoretical Considerations of Charge Migration; 5.2 Interatomic Coulombic Decay in Noble Gas Clusters; 5.2.1 Theoretical Considerations of ICD; References; 6 Natural Bond Orbitals and Lewis-Like Structures of Copper Blue Proteins 6.1 Introduction: Localized Bonding Concepts in Copper Chemistry6.2 Localized Bonds and Molecular Geometries in Polyatomic Cu Complexes; 6.3 Copper Blue Proteins and Localized Bonds; 6.4 Summary; References; 7 Predictive Modeling of Molecular Properties: Can We Go Beyond Interpretation?; 7.1 Introduction; 7.2 Models and Modeling; 7.3 Parameterized Classical and Quantum Mechanical Theories; 7.4 Predictive Energies and Structures; 7.5 Other Gas-Phase Properties; 7.6 Solvent Effects: The Major Problem; 7.7 Reaction Selectivity; 7.8 Biological and Pharmaceutical Modeling; 7.8.1 SAR Modeling 7.8.2 Force Fields, Docking, and Scoring |
| Record Nr. | UNINA-9910818938103321 |
| Weinheim, : Wiley-VCH, c2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Molecular modelling : principles and applications / Andrew R. Leach
| Molecular modelling : principles and applications / Andrew R. Leach |
| Autore | Leach, Andrew R. |
| Edizione | [2. ed] |
| Pubbl/distr/stampa | Harlow [etc.] ; Pearson : Prentice-Hall, 2001 |
| Descrizione fisica | XXIII, 744 p. : ill. ; 24 cm. |
| Disciplina | 541.220113 |
| Soggetto topico | Molecola - Struttura - Modelli matematici |
| ISBN | 0-582-38210-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNIBAS-000008144 |
|
Leach, Andrew R.
|
||
| Harlow [etc.] ; Pearson : Prentice-Hall, 2001 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. della Basilicata | ||
| ||
Numerical computer methods / edited by Ludwig Brand, Michael L. Johnson
| Numerical computer methods / edited by Ludwig Brand, Michael L. Johnson |
| Pubbl/distr/stampa | San Diego...[etc.] : Academic Press |
| Descrizione fisica | v. ; 24 cm |
| Disciplina | 541.220113 |
| Collana | Methods in enzymology |
| Soggetto topico | Elaboratori elettronici - Metodi statistici - Impiego in biochimica |
| ISBN |
0-12-182111-0
0-12-182141-2 0-12-182222-2 |
| ISSN | 0076-6879 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | [Parte A]. - c1992. - XXIX, 718 p. Parte B. - c1994. - XXVIII, 857 p. Parte C. - c2000. - XXIX, 471 p. |
| Record Nr. | UNIBAS-000018701 |
| San Diego...[etc.] : Academic Press | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. della Basilicata | ||
| ||