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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  
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
Bouju Xavier  
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
Cancès Eric  
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
Vogt Natalja  
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
Kumar Vijay  
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
Jenkins Samantha  
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
Yarzhemsky Victor G  
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
Yamamoto Satoru  
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
Amadei Andrea  
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
Leung Kon H  
Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024
Materiale a stampa
Lo trovi qui: Univ. Federico II
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