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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
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| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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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 |
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Verma Akarsh
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| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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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 | ||
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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 |
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Woodgate Christopher D
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| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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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 |
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Jue Thomas
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| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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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 |
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Santamaria Ruben
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| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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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 |
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Bottoni Maurizio
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| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Optimal Navigation in Active Matter / / by Lorenzo Piro
| Optimal Navigation in Active Matter / / by Lorenzo Piro |
| Autore | Piro Lorenzo |
| Edizione | [1st ed. 2024.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 |
| Descrizione fisica | 1 online resource (131 pages) |
| Disciplina | 519.3 |
| Collana | Springer Theses, Recognizing Outstanding Ph.D. Research |
| Soggetto topico |
System theory
Materials science Molecular dynamics Complex Systems Materials Science Molecular Dynamics |
| ISBN | 9783031525773 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction -- Optimal navigation strategies for active particles on curved surfaces -- Efficiency of navigation strategies for active particles in rugged landscapes -- Optimal navigation in complex and noisy environments -- Towards a more realistic description of optimal navigation. |
| Record Nr. | UNINA-9910842296603321 |
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Piro Lorenzo
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| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Quantum Science : The Frontier of Physics and Chemistry / / edited by Taku Onishi
| Quantum Science : The Frontier of Physics and Chemistry / / edited by Taku Onishi |
| Edizione | [1st ed. 2022.] |
| Pubbl/distr/stampa | Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2022 |
| Descrizione fisica | 1 online resource (498 pages) |
| Disciplina | 016.61483 |
| Collana | Physics and Astronomy Series |
| Soggetto topico |
Quantum theory
Quantum chemistry Molecular dynamics Reaction mechanisms (Chemistry) Molecular spectroscopy Particles (Nuclear physics) Quantum Physics Quantum Chemistry Molecular Dynamics Reaction Mechanisms Molecular Spectroscopy Particle Physics |
| ISBN |
9789811944215
9789811944208 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Part I: Introduction -- 1. Quantum Science: Interdisciplinary Research Between Chemistry and Physics -- Part II: Quantum Electronic Structure -- 2. Chracteristic Fermi Surface Properties in f-electron Systems -- 3. Quantum Chemistry in Battery Materials -- 4. Minimum structures of water clusters (H2O)n -- Part III: Dynamics and Chemical Reaction -- 5. The new reaction scheme “Transition Surface Dynamics (TSD)” for chemical and photodissociation reactions: A key to unveil the roaming mechanisms -- 6. Molecular Dynamics in Quantum Biological System -- Part IV: Quantum Theory of Angular Momentum -- 7. Elements of Theory of Angular Moments: Molecular Spectroscopy and Quantization Methods of a Free Electromagnetic Field -- 8. Radiation and Absorption of Photons in Quantum Transitions -- Part V: Particle Physics and Cosmology -- 9. Solution for Lithium Problem from Supersymmetric Standard Model -- 10. Dark Matter Chemistry. |
| Record Nr. | UNINA-9910624385003321 |
| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2022 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Structures and Dynamics of Interfacial Water / / by Duanyun Cao
| Structures and Dynamics of Interfacial Water / / by Duanyun Cao |
| Autore | Cao Duanyun |
| Edizione | [1st ed. 2023.] |
| Pubbl/distr/stampa | Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023 |
| Descrizione fisica | 1 online resource (149 pages) |
| Disciplina | 612.01583 |
| Collana | Springer Theses, Recognizing Outstanding Ph.D. Research |
| Soggetto topico |
Surfaces (Physics)
Condensed matter Molecular dynamics Surface and Interface and Thin Film Structure of Condensed Matter Phase Transition and Critical Phenomena Two-dimensional Materials Molecular Dynamics |
| ISBN |
9789811969218
9789811969201 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction -- The Theoretical Research Methods Involved in this Paper -- Structure and Growth Mechanism of Two-dimensional Ice on Hydrophobic Metal Surface -- Structure and Phase Transition of Water Coating on Hydrophilic Metal Surface -- Structure and Kinetics of Ion Hydrates At The Interface -- Summary and Prospect. |
| Record Nr. | UNINA-9910682563203321 |
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Cao Duanyun
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| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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