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Next Generation Quantum Theory of Atoms in Molecules [[electronic resource] ] : From Stereochemistry to Photochemistry and Molecular Devices / / by Samantha Jenkins, Steven Robert Kirk
| Next Generation Quantum Theory of Atoms in Molecules [[electronic resource] ] : From Stereochemistry to Photochemistry and Molecular Devices / / by Samantha Jenkins, Steven Robert Kirk |
| Autore | Jenkins Samantha |
| Edizione | [1st ed. 2023.] |
| Pubbl/distr/stampa | Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023 |
| Descrizione fisica | 1 online resource (237 pages) |
| Disciplina | 050 |
| Collana | Lecture Notes in Chemistry |
| Soggetto topico |
Quantum chemistry
Chemistry, Physical and theoretical Chemistry - Data processing Chemical structure Photochemistry Quantum Chemistry Theoretical Chemistry Computational Chemistry Structure And Bonding |
| ISBN | 981-9903-29-7 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction to Computational Quantum Chemistry -- Exploring the Topological Origins of QTAIM -- Bridging Scalar QTAIM and Vector-Based Next Generation QTAIM -- The NG-QTAIM Interpretation of the Chemical Bond. |
| Record Nr. | UNINA-9910734857503321 |
Jenkins Samantha
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| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Photophysics and Photochemistry of a BODIPY‐Based Photosensitizer : Quantumchemical Simulations / / by Karl Michael Ziems
| Photophysics and Photochemistry of a BODIPY‐Based Photosensitizer : Quantumchemical Simulations / / by Karl Michael Ziems |
| Autore | Ziems Karl Michael |
| Edizione | [1st ed. 2019.] |
| Pubbl/distr/stampa | Wiesbaden : , : Springer Fachmedien Wiesbaden : , : Imprint : Springer Spektrum, , 2019 |
| Descrizione fisica | 1 online resource (143 pages) |
| Disciplina | 541.35 |
| Collana | BestMasters |
| Soggetto topico |
Chemistry - Data processing
Physical chemistry Renewable energy sources Computational Chemistry Physical Chemistry Renewable Energy |
| ISBN | 3-658-26188-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Theoretical Background of Quantum Chemistry -- Computational Details -- Results for Heavy Atom Mechanism -- Results for Chemical Reduction Mechanism. |
| Record Nr. | UNINA-9910392751903321 |
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Ziems Karl Michael
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| Wiesbaden : , : Springer Fachmedien Wiesbaden : , : Imprint : Springer Spektrum, , 2019 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Physical methods of chemistry / edited by Bryant W. Rossiter and John F. Hamilton
| Physical methods of chemistry / edited by Bryant W. Rossiter and John F. Hamilton |
| Pubbl/distr/stampa | New York [etc] : John Wiley & Sons, c1986-1993 |
| Descrizione fisica | xi, 539 p. : ill. ; 24 cm |
| Disciplina | 542 |
| Altri autori (Persone) |
Hamilton, John F.
Baetzold, Roger C. Rossiter, Bryant W., 1931- |
| Soggetto topico |
Chemistry - Data processing
Spectrum analysis Crystallography |
| ISBN |
0471080268 (v. 4)
0471544051 (v. 9B) |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
v. 1. Components of scientific instruments and applications of computers to chemical research -- v. 2. Electrochemical methods -- v. 3. Determination of chemical composition and molecular structure (2 v.) -- v. 4. Microscopy -- v. 5. Determination of structural features of crystalline and amorphous solids -- v. 6. Determination of thermodynamic properties -- v. 7. Determination of elastic and mechanical properties -- v. 8. Determination of electronic and optical properties -- v. 9A-B. Investigations of surfaces and interfaces (2 v.) -- v. 10. Supplement and cumulative index.
v.4: Microscopy. - c1991. - xi, 539 p. v.9B: Investigations of surfaces and interfaces. -c1993. - xi, 745 p. |
| Record Nr. | UNISALENTO-991000186119707536 |
| New York [etc] : John Wiley & Sons, c1986-1993 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. del Salento | ||
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q-RASAR [[electronic resource] ] : A Path to Predictive Cheminformatics / / by Kunal Roy, Arkaprava Banerjee
| q-RASAR [[electronic resource] ] : A Path to Predictive Cheminformatics / / by Kunal Roy, Arkaprava Banerjee |
| Autore | Roy Kunal |
| Edizione | [1st ed. 2024.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 |
| Descrizione fisica | 1 online resource (99 pages) |
| Disciplina | 542.85 |
| Altri autori (Persone) | BanerjeeArkaprava |
| Collana | SpringerBriefs in Molecular Science |
| Soggetto topico |
Chemistry - Data processing
Quantum physics Computer simulation Molecules - Models Computational Chemistry Quantum Simulations Molecular Modelling |
| ISBN | 3-031-52057-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Chemical Information and Molecular Similarity -- Read-across and Quantitative Structure-activity Relationships (QSAR) for Making Predictions and Data Gap-Filling -- Quantitative Read-Across (q-RA) and Quantitative Read-Across Structure-Activity Relationships (q-RASAR) – Genesis and Model Development -- Tools, Applications, and Case Studies (q-RA and q-RASAR) -- Future Prospects. |
| Record Nr. | UNINA-9910806198703321 |
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Roy Kunal
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| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Reviews in computational chemistry . Volume 17 / / Donald B. Boyd, Kenny B. Lipkowitz, Thomas R. Cundari
| Reviews in computational chemistry . Volume 17 / / Donald B. Boyd, Kenny B. Lipkowitz, Thomas R. Cundari |
| Autore | Boyd Donald B. |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | New York, NY : , : John Wiley & Sons, Inc., , [2001] |
| Descrizione fisica | 1 online resource (431 p.) |
| Disciplina | 542.85 |
| Collana | Reviews in computational chmistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Research |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-280-36631-1
9786610366316 0-470-35124-1 0-471-45881-3 0-471-22441-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 17; Preface; Contents; Contributors; Contributors to Previous Volumes*; 1. Small Molecule Docking and Scoring; Introduction; Algorithms for Molecular Docking; The Docking Problem; Placing Fragments and Rigid Molecules; Flexible Ligand Docking; Handling Protein Flexibility; Docking of Combinatorial Libraries; Scoring; Shape and Chemical Complementary Scores; Force Field Scoring; Empirical Scoring Functions; Knowledge-Based Scoring Functions; Comparing Scoring Functions in Docking Experiments: Consensus Scoring
From Molecular Docking to Virtual ScreeningProtein Data Preparation; Ligand Database Preparation; Docking Calculation; Postprocessing; Applications; Docking as a Virtual Screening Tool; Docking as a Ligand Design Tool; Concluding Remarks; Acknowledgments; References; 2. Protein-Protein Docking; Introduction; Why This Topic?; Protein-Protein Binding Data; Challenges for Computational Docking Studies; Computational Approaches to the Docking Problem; Docking = Sampling + Scoring; Rigid-Body Docking; Flexible Docking; Example; Estimating the Extent of Conformational Change upon Binding Rigid-Body DockingFlexible Docking with Side-Chain Flexibility; Flexible Docking with Full Flexibility; Future Directions; Conclusions; References; 3. Spin-Orbit Coupling in Molecules; What It Is All About; The Fourth Electronic Degree of Freedom; The Stern-Gerlach Experiment; Zeeman Spectroscopy; Spin Is a Quantum Effect; Angular Momenta; Orbital Angular Momentum; General Angular Momenta; Spin Angular Momentum; Spin-Orbit Hamiltonians; Full One- and Two-Electron Spin-Orbit Operators; Valence-Only Spin-Orbit Hamiltonians; Effective One-Electron Spin-Orbit Hamiltonians; Symmetry Transformation Properties of the Wave FunctionTransformation Properties of the Hamiltonian; Matrix Elements; Examples; Summary; Computational Aspects; General Considerations; Evaluation of Spin-Orbit Integrals; Perturbational Approaches to Spin-Orbit Coupling; Variational Procedures; Comparison of Fine-Structure Splittings with Experiment; First-Order Spin-Orbit Splitting; Second-Order Spin-Orbit Splitting; Spin-Forbidden Transitions; Radiative Transitions; Nonradiative Transitions; Summary and Outlook; Acknowledgments; References; 4. Cellular Automata Models of Aqueous Solution Systems IntroductionCellular Automata; Historical Background; The General Structure; Cell Movement; Movement (Transition) Rules; Collection of Data; Aqueous Solution Systems; Water as a System; The Molecular Model; Significance of the Rules; Studies of Water and Solution Phenomena; A Cellular Automata Model of Water; The Hydrophobic Effect; Solute Dissolution; Aqueous Diffusion; Immiscible Liquids and Partitioning; Micelle Formation; Membrane Permeability; Acid Dissociation; Percolation; Solution Kinetic Models; First-Order Kinetics; Kinetic and Thermodynamic Reaction Control; Excited-State Kinetics Second-Order Kinetics |
| Record Nr. | UNINA-9910143176403321 |
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Boyd Donald B.
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| New York, NY : , : John Wiley & Sons, Inc., , [2001] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Reviews in computational chemistry . Volume 17 / / Donald B. Boyd, Kenny B. Lipkowitz, Thomas R. Cundari
| Reviews in computational chemistry . Volume 17 / / Donald B. Boyd, Kenny B. Lipkowitz, Thomas R. Cundari |
| Autore | Boyd Donald B. |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | New York, NY : , : John Wiley & Sons, Inc., , [2001] |
| Descrizione fisica | 1 online resource (431 p.) |
| Disciplina | 542.85 |
| Collana | Reviews in computational chmistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Research |
| ISBN |
1-280-36631-1
9786610366316 0-470-35124-1 0-471-45881-3 0-471-22441-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Reviews in Computational Chemistry Volume 17; Preface; Contents; Contributors; Contributors to Previous Volumes*; 1. Small Molecule Docking and Scoring; Introduction; Algorithms for Molecular Docking; The Docking Problem; Placing Fragments and Rigid Molecules; Flexible Ligand Docking; Handling Protein Flexibility; Docking of Combinatorial Libraries; Scoring; Shape and Chemical Complementary Scores; Force Field Scoring; Empirical Scoring Functions; Knowledge-Based Scoring Functions; Comparing Scoring Functions in Docking Experiments: Consensus Scoring
From Molecular Docking to Virtual ScreeningProtein Data Preparation; Ligand Database Preparation; Docking Calculation; Postprocessing; Applications; Docking as a Virtual Screening Tool; Docking as a Ligand Design Tool; Concluding Remarks; Acknowledgments; References; 2. Protein-Protein Docking; Introduction; Why This Topic?; Protein-Protein Binding Data; Challenges for Computational Docking Studies; Computational Approaches to the Docking Problem; Docking = Sampling + Scoring; Rigid-Body Docking; Flexible Docking; Example; Estimating the Extent of Conformational Change upon Binding Rigid-Body DockingFlexible Docking with Side-Chain Flexibility; Flexible Docking with Full Flexibility; Future Directions; Conclusions; References; 3. Spin-Orbit Coupling in Molecules; What It Is All About; The Fourth Electronic Degree of Freedom; The Stern-Gerlach Experiment; Zeeman Spectroscopy; Spin Is a Quantum Effect; Angular Momenta; Orbital Angular Momentum; General Angular Momenta; Spin Angular Momentum; Spin-Orbit Hamiltonians; Full One- and Two-Electron Spin-Orbit Operators; Valence-Only Spin-Orbit Hamiltonians; Effective One-Electron Spin-Orbit Hamiltonians; Symmetry Transformation Properties of the Wave FunctionTransformation Properties of the Hamiltonian; Matrix Elements; Examples; Summary; Computational Aspects; General Considerations; Evaluation of Spin-Orbit Integrals; Perturbational Approaches to Spin-Orbit Coupling; Variational Procedures; Comparison of Fine-Structure Splittings with Experiment; First-Order Spin-Orbit Splitting; Second-Order Spin-Orbit Splitting; Spin-Forbidden Transitions; Radiative Transitions; Nonradiative Transitions; Summary and Outlook; Acknowledgments; References; 4. Cellular Automata Models of Aqueous Solution Systems IntroductionCellular Automata; Historical Background; The General Structure; Cell Movement; Movement (Transition) Rules; Collection of Data; Aqueous Solution Systems; Water as a System; The Molecular Model; Significance of the Rules; Studies of Water and Solution Phenomena; A Cellular Automata Model of Water; The Hydrophobic Effect; Solute Dissolution; Aqueous Diffusion; Immiscible Liquids and Partitioning; Micelle Formation; Membrane Permeability; Acid Dissociation; Percolation; Solution Kinetic Models; First-Order Kinetics; Kinetic and Thermodynamic Reaction Control; Excited-State Kinetics Second-Order Kinetics |
| Record Nr. | UNINA-9910830567103321 |
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Boyd Donald B.
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| New York, NY : , : John Wiley & Sons, Inc., , [2001] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Reviews in computational chemistry . Volume 32 / / edited by Abby L. Parrill, Kenny B. Lipkowitz
| Reviews in computational chemistry . Volume 32 / / edited by Abby L. Parrill, Kenny B. Lipkowitz |
| Pubbl/distr/stampa | Hoboken, NJ : , : John Wiley & Sons, Inc., , 2022 |
| Descrizione fisica | 1 online resource (259 pages) |
| Disciplina | 542.85 |
| Collana | Reviews in Computational Chemistry |
| Soggetto topico |
Cheminformatics
Chemistry - Data processing |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-119-62593-9
1-119-62594-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910554830403321 |
| Hoboken, NJ : , : John Wiley & Sons, Inc., , 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Reviews in computational chemistry . Volume 32 / / edited by Abby L. Parrill, Kenny B. Lipkowitz
| Reviews in computational chemistry . Volume 32 / / edited by Abby L. Parrill, Kenny B. Lipkowitz |
| Pubbl/distr/stampa | Hoboken, NJ : , : John Wiley & Sons, Inc., , 2022 |
| Descrizione fisica | 1 online resource (259 pages) |
| Disciplina | 542.85 |
| Collana | Reviews in Computational Chemistry |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-119-62593-9
1-119-62594-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Front Matter -- Non-Deterministic Global Structure Optimization: An Introductory Tutorial / Bernd Hartke -- Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems / Sharma SRKC Yamijala, Ma Beľn Oviedo, Bryan M Wong -- Advances in the Molecular Simulation of Microphase Formers / Patrick Charbonneau, Kai Zhang -- MOLECULAR SIMULATIONS OF DEEP EUTECTIC SOLVENTS: A PERSPECTIVE ON STRUCTURE, DYNAMICS, AND PHYSICAL PROPERTIES / Shalini J Rukmani, Brian W Doherty, Orlando Acevedo, Coray M Colina -- Index |
| Record Nr. | UNINA-9910830354203321 |
| Hoboken, NJ : , : John Wiley & Sons, Inc., , 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Reviews in computational chemistry . Volume 31. / / edited by Abby L. Parrill and Kenny B. Lipkowitz
| Reviews in computational chemistry . Volume 31. / / edited by Abby L. Parrill and Kenny B. Lipkowitz |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , 2019 |
| Descrizione fisica | 1 online resource (367 pages) |
| Disciplina | 542.85 |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-119-51806-7
1-119-51807-5 1-119-51805-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910555185703321 |
| Hoboken, New Jersey : , : Wiley, , 2019 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Reviews in computational chemistry . Volume 31. / / edited by Abby L. Parrill and Kenny B. Lipkowitz
| Reviews in computational chemistry . Volume 31. / / edited by Abby L. Parrill and Kenny B. Lipkowitz |
| Pubbl/distr/stampa | Hoboken, New Jersey : , : Wiley, , 2019 |
| Descrizione fisica | 1 online resource (367 pages) |
| Disciplina | 542.85 |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| ISBN |
1-119-51806-7
1-119-51807-5 1-119-51805-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Record Nr. | UNINA-9910830123703321 |
| Hoboken, New Jersey : , : Wiley, , 2019 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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