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.
Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology : Selected Proceedings of QSCP-XXV Conference (Toruń, Poland, June 2022) / / edited by Ireneusz Grabowski, Karolina Słowik, Jean Maruani, Erkki J. Brändas
| Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology : Selected Proceedings of QSCP-XXV Conference (Toruń, Poland, June 2022) / / edited by Ireneusz Grabowski, Karolina Słowik, Jean Maruani, Erkki J. Brändas |
| Autore | Grabowski Ireneusz |
| Edizione | [1st ed. 2024.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 |
| Descrizione fisica | 1 online resource (300 pages) |
| Disciplina | 530.12 |
| Altri autori (Persone) |
SłowikKarolina
MaruaniJean BrändasErkki J |
| Collana | Progress in Theoretical Chemistry and Physics |
| Soggetto topico |
Chemistry, Physical and theoretical
Chemistry - Data processing Quantum chemistry Atoms Molecules Molecular dynamics Theoretical Chemistry Computational Chemistry Quantum Chemistry Atomic, Molecular and Chemical Physics Molecular Dynamics |
| ISBN | 3-031-52078-5 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Part I. General Theory -- Landauer’s Principle and Thermodynamics -- On the Majorana Solution to the Thomas-Fermi Equation -- Spherically Averaged Densities as Basic DFT Variables -- Linear-Expansion Shooting Techniques Based on Minimization of Intra-Iteration Errors -- Part II. Atomic Systems -- Erfonium: A Hooke Atom with Soft Interaction Potential -- Spectroscopy of Radiative Decay Processes in Atomic Systems in a Black-body Radiation Field -- Relativistic Many-Body Perturbation Theory Approach to Computing Spectra of Complex Atomic Systems: Spectral Data for Ne-like Ions -- Relativistic Quantum Chemistry and Spectroscopy of Pionic Atomic Systems: Hyperfine Structure -- Part III. Molecular Systems -- Low-Cost Generation of Optimal Molecular Orbitals for Multi-Reference CI Expansion: Natural Orbitals versus Rényi Entropy-Minimized Orbitals Provided by the Density-Matrix Renormalization Group -- Formally Exact Many-Body Perturbation Theory with Optimized Zeroth Approximation in Calculations of Spectral Parameters of Diatomic Molecules -- Complexes of Counterion-Trapped Molecules: Extreme Polarity, Rich IR-Activity, and Internal-Field Moderated Transformations -- Designing an Iron-Based Bis(pyridyl)borate Complex Catalyst for Ammonia-Borane Dehydrogenation using Density Functional Theory -- Theoretical Investigation of Cl2, ClO and Cl2O Molecules -- Part IV. Biochemistry and Biophysics -- An Improved Fragmentation Modeling Aminoacids Under Ionizing Radiation. I. Threonine -- Computational Investigation of the Influence of the Acyl Group on the Reducing Abilities of Acylphloroglucinols -- Integrated in-Silico Drug Modeling for Viral Proteins. |
| Record Nr. | UNINA-9910865272903321 |
Grabowski Ireneusz
|
||
| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Chemical Physics of Molecular Condensed Matter / / by Kazuya Saito
| Chemical Physics of Molecular Condensed Matter / / by Kazuya Saito |
| Autore | Saitō Kazuya |
| Edizione | [1st ed. 2020.] |
| Pubbl/distr/stampa | Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2020 |
| Descrizione fisica | 1 online resource (XII, 220 p. 67 illus., 26 illus. in color.) |
| Disciplina | 541 |
| Collana | Lecture Notes in Chemistry |
| Soggetto topico |
Materials - Analysis
Condensed matter Molecular dynamics Characterization and Analytical Technique Condensed Matter Physics Condensed Matter Phase Transitions and Multiphase Systems Molecular Dynamics |
| ISBN | 981-15-9023-0 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | 1. Molecule and Intermolecular Interaction -- 2. Phase Transition -- 3. Molecular Liquid -- 4. Molecular Crystal -- 5. Lattice Dynamics of Molecular Crystal -- 6. Melting of Molecular Crystal -- 7. Liquid Crystal -- 8. Molecular Glass -- 9. Molecular Flexibility and Material Property -- 10. Importance of Molecular Crystals. |
| Record Nr. | UNINA-9910863279003321 |
|
Saitō Kazuya
|
||
| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2020 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Chemistry in Action: Making Molecular Movies with Ultrafast Electron Diffraction and Data Science / / by Lai Chung Liu
| Chemistry in Action: Making Molecular Movies with Ultrafast Electron Diffraction and Data Science / / by Lai Chung Liu |
| Autore | Liu Lai Chung |
| Edizione | [1st ed. 2020.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020 |
| Descrizione fisica | 1 online resource (XX, 239 p. 110 illus., 106 illus. in color.) |
| Disciplina | 541.223 |
| Collana | Springer Theses, Recognizing Outstanding Ph.D. Research |
| Soggetto topico |
Molecular spectroscopy
Molecular dynamics Electrons - Diffraction Instrumental analysis Crystallography Molecular Spectroscopy Molecular Dynamics Diffraction Crystallography and Scattering Methods |
| ISBN | 3-030-54851-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Chapter1: Introduction -- Chapter2: Methods: Experimental Techniques and Data Science -- Chapter3: Ultrafast Structural Dynamics of (EDO-TTF)2X -- Chapter4: Photocyclization Dynamics of Diarylethene -- Chapter5: Photoinduced Spin Crossover in Iron(II) Systems -- Chapter6: Future Work -- Chapter7: Conclusion. |
| Record Nr. | UNINA-9910427687703321 |
|
Liu Lai Chung
|
||
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Coating Materials : Computational Aspects, Applications and Challenges / / edited by Akarsh Verma, Sushanta K. Sethi, Shigenobu Ogata
| Coating Materials : Computational Aspects, Applications and Challenges / / edited by Akarsh Verma, Sushanta K. Sethi, Shigenobu Ogata |
| Autore | Verma Akarsh |
| Edizione | [1st ed. 2023.] |
| Pubbl/distr/stampa | Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023 |
| Descrizione fisica | 1 online resource (419 pages) |
| Disciplina | 667.9 |
| Altri autori (Persone) |
SethiSushanta K
OgataShigenobu |
| Collana | Materials Horizons: From Nature to Nanomaterials |
| Soggetto topico |
Coatings
Molecular dynamics Corrosion and anti-corrosives Surfaces (Technology) Thin films Nanotechnology Molecular Dynamics Corrosion Surfaces, Interfaces and Thin Film |
| ISBN |
9789819935499
9819935490 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Chapter 1. Introduction to Coatings: Types and their synthesis -- Chapter 2.Recent progress in computational techniques in various Coating materials -- Chapter 3. Self-clean Coatings -- Chapter 4. Anti-corrosion and anti-fouling Coatings -- Chapter 5. Fire retardant or fire-resistive Coatings -- Chapter 6. Metal Coatings -- Chapter 7. Polymers in Coatings -- Chapter 8. Plastics in Coatings -- Chapter 9. Modern coating processes and technologies -- Chapter 10. Characterization for Coating materials -- Chapter 11. Molecular dynamics (MD) simulations in Coatings -- Chapter 12. Coarse-grain simulations in Coatings -- Chapter 13. Continuum mechanics-based simulations in Coatings -- Chapter 14. Applications of Coating materials -- Chapter 15. Future and Challenges of Coating materials. |
| Record Nr. | UNINA-9910734879303321 |
|
Verma Akarsh
|
||
| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Forcefields for Atomistic-Scale Simulations: Materials and Applications / / edited by Akarsh Verma, Sanjay Mavinkere Rangappa, Shigenobu Ogata, Suchart Siengchin
| Forcefields for Atomistic-Scale Simulations: Materials and Applications / / edited by Akarsh Verma, Sanjay Mavinkere Rangappa, Shigenobu Ogata, Suchart Siengchin |
| Edizione | [1st ed. 2022.] |
| Pubbl/distr/stampa | Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2022 |
| Descrizione fisica | 1 online resource (395 pages) |
| Disciplina | 531.6 |
| Collana | Lecture Notes in Applied and Computational Mechanics |
| Soggetto topico |
Materials science - Data processing
Molecular dynamics Nanotechnology Atomic structure Molecular structure Microclusters Atomistic Models Molecular Dynamics Atomic and Molecular Structure and Properties Atomic and Molecular Clusters |
| ISBN | 981-19-3092-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | 1. Introduction to Forcefields -- 2. Forcefields for characterization of metals/metal alloys -- 3. Forcefields for characterization of nuclear materials -- 4. Forcefields and Atomistic insights to study high entropy alloys -- 5. Coarse-grained forcefields for anisotropically interacting particles -- 6. Forcefields for 2D nanomaterials (Graphene and h-BN) and the universal solvent “water” -- 7. Reactive forcefield (ReaxFF) for the combustion application -- 8. Reactive forcefield (ReaxFF) for the 2D nanomaterials synthesis -- 9. Forcefields and Modelling of Polymer Coatings and nanocomposites -- 10. Accelerated reactive forcefields for studying nanomaterials and polymers. |
| Record Nr. | UNINA-9910588596303321 |
| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2022 | ||
| 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 | ||
| ||
Modelling Atomic Arrangements in Multicomponent Alloys : A Perturbative, First-Principles-Based Approach / / by Christopher D. Woodgate
| Modelling Atomic Arrangements in Multicomponent Alloys : A Perturbative, First-Principles-Based Approach / / by Christopher D. Woodgate |
| Autore | Woodgate Christopher D |
| Edizione | [1st ed. 2024.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 |
| Descrizione fisica | 1 online resource (217 pages) |
| Disciplina | 530.10285 |
| Collana | Springer Series in Materials Science |
| Soggetto topico |
Mathematical physics
Computer simulation Materials science - Data processing Metals Molecular dynamics Density functionals Computational Physics and Simulations Computational Materials Science Metals and Alloys Molecular Dynamics Density Functional Theory |
| ISBN | 3-031-62021-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction -- Statistical Physics of Multicomponent Alloys -- Electronic Structure Ab Initio -- Atomic Short-Range Order and Phase Stability of the Refractory High-Entropy Alloys -- Multiphase Behaviour in the Ti𝒙NbMoTaW and Ti𝒙VNbMoTaW High-Entropy Alloys -- Phase Stability of the Cantor-Wu Medium- and High-Entropy Alloys -- A Cautionary Tale: Treatment of the Magnetic State in the Cantor-Wu Alloys -- Compositional Order and Subsequent Magnetostriction in Fe1−𝒙Ga𝒙 (Galfenol) -- Summary, Conclusions, and Outlook. |
| Record Nr. | UNINA-9910879597603321 |
|
Woodgate Christopher D
|
||
| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Molecular and Computational Modeling of Cardiac Function / / edited by Thomas Jue
| Molecular and Computational Modeling of Cardiac Function / / edited by Thomas Jue |
| Autore | Jue Thomas |
| Edizione | [1st ed. 2024.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 |
| Descrizione fisica | 1 online resource (273 pages) |
| Disciplina | 572.8 |
| Collana | Handbook of Modern Biophysics |
| Soggetto topico |
Molecules - Models
Cardiovascular system Physiology Molecular biology Molecular dynamics Cytology Molecular Modelling Cardiovascular Physiology Molecular Biology Molecular Dynamics Cell Biology |
| ISBN |
9783031737305
303173730X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction to Atomistic Modeling and Simulation of Biomolecular Systems -- Investigating -- Cardiovascular Function Modulation via Atomistic Modeling and Simulations -- Bifurcation Phenomena in Cardiac System and Its Analyzes -- Modeling and simulation of drug actions on cardiac ion channels and myocytes -- Modeling the Function of Myoglobin in Myocardium -- Population based computational approaches to investigate cardiac arrhythmia risk. |
| Record Nr. | UNINA-9910921017803321 |
|
Jue Thomas
|
||
| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Molecular Dynamics / / by Ruben Santamaria
| Molecular Dynamics / / by Ruben Santamaria |
| Autore | Santamaria Ruben |
| Edizione | [1st ed. 2023.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2023 |
| Descrizione fisica | 1 online resource (389 pages) |
| Disciplina | 530 |
| Soggetto topico |
Atoms
Molecules Molecular dynamics Chemistry, Physical and theoretical Mathematical physics Computer simulation Biophysics Atomic, Molecular and Chemical Physics Molecular Dynamics Physical Chemistry Computational Physics and Simulations |
| ISBN | 9783031370427 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Part I - BASICS OF CLASSICAL MECHANICS -- Chapter 1: Principles of classical dynamics -- Chapter 2: Foundations of Newtonian dynamics -- Chapter 3: Many-particle systems -- Chapter 4: Mechanical descriptors -- Chapter 5: Rigid body -- Chapter 6: Analytical Mechanics -- Part 2 - BASICS OF QUANTUM MECHANICS -- Chapter 7: Wave-particle duality of matter -- Chapter 8: Quantization of the energy -- Chapter 9: Quantization of the angular momentum -- Chapter 10: Postulates of quantum mechanics -- Part 3 - FIRST-PRINCIPLES MOLECULAR DYNAMICS -- Chapter 11: Dynamics of electrons and nuclei -- Chapter 12: Classical limit of the nuclear motion -- Part 4 - CLASSICAL MOLECULAR DYNAMICS -- Chapter 13: Classical molecular dynamics -- Chapter 14: Extended systems -- Part 5: TIME EVOLUTION OPERATORS -- Chapter 15: Integrating the equations of motion. |
| Record Nr. | UNINA-9910799481303321 |
|
Santamaria Ruben
|
||
| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Molecular Dynamics - Theory and Applications / / by Maurizio Bottoni, Simone Mantovani, Gaetano Zanghirati
| Molecular Dynamics - Theory and Applications / / by Maurizio Bottoni, Simone Mantovani, Gaetano Zanghirati |
| Autore | Bottoni Maurizio |
| Edizione | [1st ed. 2025.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 |
| Descrizione fisica | 1 online resource (487 pages) |
| Disciplina | 541.394 |
| Altri autori (Persone) |
MantovaniSimone
ZanghiratiGaetano |
| Collana | Mechanical Engineering Series |
| Soggetto topico |
Fluid mechanics
Mechanics, Applied Molecular dynamics Atmospheric science Nuclear engineering Engineering Fluid Dynamics Engineering Mechanics Molecular Dynamics Atmospheric Science Nuclear Energy |
| ISBN | 3-031-84567-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Chapter 1. Basic concepts of molecular dynamics -- Chapter 2. Examples of applications -- Chapter 3. Special applications of the discrete random deviation -- Chapter 4. Kaburaki, Nambu and the Japanese school -- Chapter 5. Aerosols and Atmospheric Physics -- Chapter 6. Thermal Confinement -- Chapter 7. Look into the future. |
| Record Nr. | UNINA-9911009142503321 |
|
Bottoni Maurizio
|
||
| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||