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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 |
9783031520785
9783031520778 |
| 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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Crossroad of Maxwell Demon / / edited by Xavier Bouju, Christian Joachim
| Crossroad of Maxwell Demon / / edited by Xavier Bouju, Christian Joachim |
| Autore | Bouju Xavier |
| Edizione | [1st ed. 2024.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 |
| Descrizione fisica | 1 online resource (200 pages) |
| Disciplina | 620.5 |
| Altri autori (Persone) | JoachimChristian |
| Collana | Advances in Atom and Single Molecule Machines |
| Soggetto topico |
Nanoelectromechanical systems
Nanotechnology Quantum chemistry Self-assembly (Chemistry) Nanoscale Devices Nanoscale Design, Synthesis and Processing Quantum Chemistry Molecular Self-assembly |
| ISBN | 9783031579042 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Information Flows in Nanomachines -- The Role of Initial Coherence in the Phase-space Entropy Production Rate -- How Small can Maxwell’s Demon be? Lessons from Autonomous Electronic Feedback Models -- Many-body Thermal States on a Quantum Computer: A Variational Approach -- Implementing a Quantum Information Engine Using Spintronics -- Virtual Potential Created by a Feedback Loop: Taming the Feedback Demon to Explore Stochastic Thermodynamics of Underdamped Systems -- Symmetry, Chirality and Unidirectional Motion -- Asymmetric Energy Barriers in Unidirectional Molecule-rotors -- Driving a Single Chemisorbed Molecule-rotor by Thermal Energy and Tunneling Electrons. |
| Record Nr. | UNINA-9910874682203321 |
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Bouju Xavier
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| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Density Functional Theory : Modeling, Mathematical Analysis, Computational Methods, and Applications / / edited by Eric Cancès, Gero Friesecke
| Density Functional Theory : Modeling, Mathematical Analysis, Computational Methods, and Applications / / edited by Eric Cancès, Gero Friesecke |
| Autore | Cancès Eric |
| Edizione | [1st ed. 2023.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2023 |
| Descrizione fisica | 1 online resource (595 pages) |
| Disciplina |
510
541.28 |
| Altri autori (Persone) | FrieseckeGero |
| Collana | Mathematics and Molecular Modeling |
| Soggetto topico |
Mathematics
Condensed matter Atoms Molecules Quantum chemistry Electronics - Materials Materials science - Data processing Condensed Matter Physics Atomic, Molecular and Chemical Physics Quantum Chemistry Electronic Materials Computational Materials Science Teoria del funcional de densitat |
| Soggetto genere / forma | Llibres electrònics |
| ISBN |
9783031223402
3031223403 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Chapter 1. Review of approximations for the exchange-correlation energy in density-functional theory -- Chapter 2. On connecting density functional approximations to theory -- Chapter 3. Universal functionals in density functional theory -- Chapter 4. The strong-interaction limit of density functional theory -- Chapter 5. Moreau–Yosida regularization in DFT -- Chapter 6. Thermodynamic limits of electronic systems -- Chapter 7. Numerical methods for Kohn–Sham models: discretization, algorithms, and error analysis -- Chapter 8. Recent progress in evaluating the Kohn–Sham map -- Chapter 9. Augmented plane wave methods for full-potential calculations -- Chapter 10. Finite Element Methods for Density Functional Theory -- Chapter 11. Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations -- Chapter 12. Accurate approximations of density functional theory for large systems with applications to defects in crystalline solids -- Glossary -- Notation. |
| Record Nr. | UNINA-9910735774803321 |
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Cancès Eric
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| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Equilibrium Structure of Free Molecules : Theory, Experiment, and Data Analysis / / by Natalja Vogt, Jean Demaison
| Equilibrium Structure of Free Molecules : Theory, Experiment, and Data Analysis / / by Natalja Vogt, Jean Demaison |
| Autore | Vogt Natalja |
| Edizione | [1st ed. 2023.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2023 |
| Descrizione fisica | 1 online resource (482 pages) |
| Disciplina | 541.22 |
| Altri autori (Persone) | DemaisonJean |
| Collana | Lecture Notes in Chemistry |
| Soggetto topico |
Quantum chemistry
Atomic structure Molecular structure Molecular spectroscopy Electrons - Diffraction Instrumental analysis Spectrum analysis Quantum Chemistry Atomic and Molecular Structure and Properties Molecular Spectroscopy Diffraction Spectroscopy |
| ISBN |
9783031360459
3031360451 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Introduction -- Quantum Chemical Methods -- Rovibrational Spectroscopy and Structure of Diatomic Molecules -- Rotational Constants of a Polyatomic Molecule -- Equilibrium Structures of Semirigid Molecules from the Rotational Constants -- Structure of Nonrigid Molecules by Spectroscopic Methods -- Equilibrium Molecular Structure as Determined by Gas-phase Electron Diffraction -- Other Methods, Mainly for the X–H bond (X = C, N, O) -- Database with Equilibrium Structures of Free Molecules. |
| Record Nr. | UNINA-9910770270803321 |
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Vogt Natalja
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| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Green Carbon Quantum Dots : Environmental Applications / / edited by Vijay Kumar, Pardeep Singh, Devendra Kumar Singh
| Green Carbon Quantum Dots : Environmental Applications / / edited by Vijay Kumar, Pardeep Singh, Devendra Kumar Singh |
| Autore | Kumar Vijay |
| Edizione | [1st ed. 2024.] |
| Pubbl/distr/stampa | Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2024 |
| Descrizione fisica | 1 online resource (388 pages) |
| Disciplina |
530.41
620.115 |
| Altri autori (Persone) |
SinghPardeep
SinghDevendra Kumar |
| Collana | Engineering Materials |
| Soggetto topico |
Nanoscience
Quantum dots Quantum chemistry Pollution Physics Nanophysics Quantum Dots Quantum Chemistry Applied and Technical Physics |
| ISBN |
9789819762033
9819762030 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | An Introduction to Carbon Quantum Dots -- Green synthesis of carbon quantum dots through various strategies -- Various properties of green synthesized carbon quantum dots -- Optical and Biomedical Features of Green Carbon Quantum Dots -- Sensing activity of green synthesized Carbon Quantum Dots for detecting Heavy Metal Ions -- Peroxidase-like activity of Green Synthesized Carbon Quantum dots -- Sensing activity of Green Synthesized Carbon Quantum dots for the Detection of Heavy Metal ions -- Degradation of Organic Pollutants Present in Water Using Green Synthesized Carbon Quantum Dots -- Sensing Activity of Green Carbon Quantum Dots and Environmental Monitoring -- Application of carbon quantum dots in the food industry -- Green carbon quantum dots for efficient sensing of heavy metal ions -- Sensing activity of green synthesized carbon quantum dots for detecting heavy metal ions -- Carbon Quantum Dots for Smart Electronic Devices. |
| Record Nr. | UNINA-9910911294503321 |
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Kumar Vijay
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| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2024 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Next Generation Quantum Theory of Atoms in Molecules : From Stereochemistry to Photochemistry and Molecular Devices / / by Samantha Jenkins, Steven Robert Kirk
| Next Generation Quantum Theory of Atoms in Molecules : 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 |
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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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Novel Group Theoretical Methods for Electron Structure Theory / / by Victor G. Yarzhemsky
| Novel Group Theoretical Methods for Electron Structure Theory / / by Victor G. Yarzhemsky |
| Autore | Yarzhemsky Victor G |
| Edizione | [1st ed. 2025.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 |
| Descrizione fisica | 1 online resource (498 pages) |
| Disciplina | 530.41 |
| Soggetto topico |
Condensed matter
Topological insulators Superconductors - Chemistry Group theory Quantum chemistry Condensed Matter Physics Topological Material Strongly Correlated Systems Superconductors Group Theory and Generalizations Quantum Chemistry |
| ISBN |
9783031728020
9783031728013 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Point Groups and Wavefunctions in Molecules -- Magnetic Groups and Their Applications -- Induced Representations Method in the Theory of Electron Structure -- Cooper Pairs as Two-electron States in Crystals. |
| Record Nr. | UNINA-9910983367303321 |
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Yarzhemsky Victor G
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| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Reaction Kinetics Based on Time-Energy Uncertainty Principle / / by Satoru Yamamoto
| Reaction Kinetics Based on Time-Energy Uncertainty Principle / / by Satoru Yamamoto |
| Autore | Yamamoto Satoru |
| Edizione | [1st ed. 2023.] |
| Pubbl/distr/stampa | Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023 |
| Descrizione fisica | 1 online resource (215 pages) |
| Disciplina | 541.394 |
| Altri autori (Persone) |
TanabeTeruo
YoshidaHideo ImaiYoji TakedaMahoto HanawaKenzo |
| Soggetto topico |
Chemical kinetics
Quantum chemistry Condensed matter Metals Quantum theory Reaction Kinetics Quantum Chemistry Phase Transition and Critical Phenomena Metals and Alloys Quantum Physics |
| ISBN |
9789811996733
9811996733 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Basis for Construction of New Reaction Kinetics -- What is Reaction Kinetics as a Scientific -- Critique to "Theory of Rate Processes" -- Formulation of New Reaction Kinetics -- Physical Formulation of New Theory -- Mathematical Formulation of New Kinetics -- Application of New Reaction Kinetics to Simple Systems -- Characteristics of New Reaction Kinetics. . |
| Record Nr. | UNINA-9910728397603321 |
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Yamamoto Satoru
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| Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Statistical Mechanics for Chemical Thermodynamics and Kinetics / / by Andrea Amadei, Massimiliano Aschi
| Statistical Mechanics for Chemical Thermodynamics and Kinetics / / by Andrea Amadei, Massimiliano Aschi |
| Autore | Amadei Andrea |
| Edizione | [1st ed. 2025.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 |
| Descrizione fisica | 1 online resource (168 pages) |
| Disciplina | 536.7 |
| Altri autori (Persone) | AschiMassimiliano |
| Soggetto topico |
Thermodynamics
Chemical kinetics Quantum chemistry Statistical mechanics Reaction Kinetics Quantum Chemistry Statistical Mechanics |
| ISBN |
9783031779299
3031779290 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Mechanics and Dynamics of Quantum Systems -- Statistical Mechanics: Basic Principles -- Statistical Mechanics: Application to Chemical Thermodynamics -- Statistical Mechanics: Application to Chemical Kinetics -- Appendix. |
| Record Nr. | UNINA-9910983363703321 |
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Amadei Andrea
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| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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The Strontium Molecular Lattice Clock : Vibrational Spectroscopy with Hertz-Level Accuracy / / by Kon H. Leung
| The Strontium Molecular Lattice Clock : Vibrational Spectroscopy with Hertz-Level Accuracy / / by Kon H. Leung |
| Autore | Leung Kon H |
| Edizione | [1st ed. 2024.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 |
| Descrizione fisica | 1 online resource (XV, 161 p. 57 illus., 53 illus. in color.) |
| Disciplina | 539 |
| Collana | Springer Theses, Recognizing Outstanding Ph.D. Research |
| Soggetto topico |
Atoms
Molecules Metrology Molecular spectroscopy Lasers Measurement Measuring instruments Quantum chemistry Atoms and molecules in external fields Metrology and Fundamental Constants Molecular Spectroscopy Laser Measurement Science and Instrumentation Quantum Chemistry |
| ISBN | 3-031-47647-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Chapter 1: Introduction -- Chapter 2: Molecular structure and production of ultracold 88Sr2 in an optical lattice -- Chapter 3: Frequency comb assisted spectroscopy of the states -- Chapter 4: Ultracold 88Sr2 molecules in the absolute ground state -- Chapter 5: Terahertz vibrational molecular clock. |
| Record Nr. | UNINA-9910799217003321 |
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Leung Kon H
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| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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