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)
| Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology : Selected Proceedings of QSCP-XXV Conference (Toruń, Poland, June 2022) |
| Autore | Grabowski Ireneusz |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Cham : , : 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 Series |
| ISBN |
9783031520785
9783031520778 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Intro -- PTCP Aim and Scope -- Preface -- Tribute to S. Wilson, R. Lefebvre, and R. McWeeny -- Obituary: Roy McWeeny (1924-2021) -- Obituary: Roland Lefebvre (1928-2021) -- Obituary: Brian T. Sutcliffe (1936-2022) -- Contents -- General Theory -- Landauer's Principle and Thermodynamics -- 1 Introduction -- 2 Information and Thermodynamics -- 3 The Steady State and Transient Times -- 4 'It from Bit' or 'Bit from It'? -- 5 Dissipative Systems, Jordan Blocks and Syntax -- 6 Conclusions -- References -- On the Majorana Solution to the Thomas-Fermi Equation -- 1 Introduction -- 2 The Majorana Transformation -- 3 Analysis of the Series -- 4 Conclusions -- References -- Spherically Averaged Densities as Basic DFT Variables -- 1 Introduction -- 2 Coulomb External Potential -- 3 General Case -- 4 The Non-interacting System -- 5 Spherical Potential Functional Theory -- 6 Virial Theorem and Hierarchy of Equations -- 7 Discussion -- References -- General Linear-Expansion Shooting Techniques Based on Minimization of Intra-Iteration Errors -- 1 Introduction -- 2 New LIST Methods -- 3 Implementation -- 4 Results and Discussion -- 5 Conclusion -- References -- Atomic Systems -- Erfonium: A Hooke Atom with Soft Interaction Potential -- 1 Motivation -- 2 The Model Potential -- 3 The Effective Potential -- 4 Spectrum -- 5 Final Remarks -- References -- Spectroscopy of Radiative Decay Processes in Atomic Systems in a Black-Body Radiation Field -- 1 Introduction -- 2 Theoretical Method -- 3 Results and Conclusions -- References -- Relativistic Many-Body Perturbation Theory Approach to Computing Spectra of Complex Atomic Systems: Spectral Data for Ne-like Ions -- 1 Introduction -- 2 Theoretical Method -- 3 Some Results and Conclusions -- References -- Relativistic Quantum Chemistry and Spectroscopy of Pionic Atomic Systems: Hyperfine Structure -- 1 Introduction.
2 Relativistic Theory of Pionic Atomic Systems with Accounting of the Electromagnetic and Strong Interaction Effects -- 3 Results and Conclusions -- References -- Molecular Systems -- Low-Cost Generation of Optimal Molecular Orbitals for Multireference CI Expansion: Natural Orbitals Versus Rényi Entropy Minimized Orbitals Provided by the Density Matrix Renormalization Group -- 1 Introduction -- 2 Computational Methods -- 2.1 Theory Behind DMRG Calculations -- 2.2 DMRG Based Optimization of Natural Orbitals -- 2.3 Mode Transformation Via Rényi Entropy Based Optimization -- 2.4 The Model System -- 2.5 Computational Details -- 2.6 Evaluation of the Quality of Truncated DMRG Calculations -- 3 Results and Discussion -- 3.1 Impact of Orbital Choice on DMRG Calculations -- 3.2 Approximately Determined Natural Orbitals -- 3.3 Bond Dimension Dependence of Rényi Entropy Minimized Orbitals -- 3.4 Results on Larger Complete Active Spaces -- 4 Conclusion -- References -- Formally Exact Many-Body Perturbation Theory with Optimized Zeroth Approximation in Calculations of Spectral Parameters of Diatomic Molecules -- 1 Introduction -- 2 Theoretical Method -- 2.1 Many-Body Perturbation Theory of Diatomic Molecules: Model Potential Zeroth Approximation -- 2.2 Many-Body Perturbation Theory of Diatomic Molecules: The First, Second and Higher Order Corrections -- 2.3 Many-Body Perturbation Theory for Diatomic Molecules: Optimized Basis of Wave Functions and Gauge Invariance Principle -- 3 Some Illustrative Data and Conclusions -- References -- Complexes of Counterion-Trapped Molecules: Extreme Polarity, Rich IR-Activity, and Internal-Field Moderated Transformations -- 1 Introduction -- 2 Computational Procedure -- 3 Results and Discussion -- 3.1 Cubane System: A Nonpolar Insert [13] -- 3.2 Trioxane System: A Polar Insert [14]. 3.3 Benzene-Trioxide System: A Highly-Polar Insert [15] -- 4 Conclusions -- References -- Designing an Iron-Based Bis(pyridyl)borate Complex Catalyst for Ammonia-Borane Dehydrogenation Using Density Functional Theory -- 1 Introduction -- 2 Computational Methodology -- 3 Results and Discussion -- 4 Conclusion -- References -- Theoretical Investigation of Cl2, ClO and Cl2O Molecules -- 1 Introduction -- 2 Spectroscopic and Structural Study of Diatomics Cl2 and ClO -- 2.1 Calculation Method -- 2.2 Results and Discussion -- 3 Conclusion -- References -- Biochemistry and Biophysics -- An Improved Fragmentation Modeling of Aminoacids Under Ionizing Radiation. I. L-Threonine -- 1 Introduction -- 2 Computational Methodology -- 3 Scenarios of Fragmentation: Ionization Pathways -- 4 Conclusions -- References -- Computational Investigation of the Influence of the Acyl Group on the Reducing Abilities of Acylphloroglucinols -- 1 Introduction -- 2 Computational Approaches -- 3 Results -- 3.1 Selection and Naming of Molecules and Complexes -- 3.2 Effects of the Removal of O14 on the Characteristics of the Uncomplexed Molecules -- 3.3 Effects of the Removal of O14 on the Complexes with a Cu2+ Ion -- 4 Discussion and Conclusions -- References -- Integrated In-Silico Drug Modeling for Viral Proteins -- 1 Introduction -- 2 Background -- 2.1 Fragment Molecular Orbital (FMO) Calculations -- 2.2 Advantage and Limitation -- 3 Related Works -- 3.1 FMO in Drug Repurposing -- 3.2 FMO Calculation for Halogenated Compound -- 4 Conclusion -- References -- Index. |
| Record Nr. | UNINA-9910865272903321 |
Grabowski Ireneusz
|
||
| Cham : , : Springer, , 2024 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Advances in Quantum Systems in Chemistry, Physics, and Biology : Selected Proceedings of QSCP-XXIII (Kruger Park, South Africa, September 2018) / / edited by Liliana Mammino, Davide Ceresoli, Jean Maruani, Erkki Brändas
| Advances in Quantum Systems in Chemistry, Physics, and Biology : Selected Proceedings of QSCP-XXIII (Kruger Park, South Africa, September 2018) / / edited by Liliana Mammino, Davide Ceresoli, Jean Maruani, Erkki Brändas |
| Edizione | [1st ed. 2020.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020 |
| Descrizione fisica | 1 online resource (XVI, 469 p.) |
| Disciplina | 541.28 |
| Collana | Progress in Theoretical Chemistry and Physics |
| Soggetto topico |
Chemistry, Physical and theoretical
Atomic structure Molecular structure Bioinformatics Computational biology Quantum physics Theoretical and Computational Chemistry Atomic/Molecular Structure and Spectra Computer Appl. in Life Sciences Quantum Physics |
| ISBN | 3-030-34941-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Part 1: Exotic Atomic Systems -- Chapter 1. Advanced Relativistic Energy Approach in the Spectroscopy of Auto-ionization States of Multi-electron Atomic Systems (Alexander V. Glushkov ) -- Chapter 2. Relativistic Quantum Chemistry and Spectroscopy of Kaonic Atomic Systems with Accounting for Radiative and Strong Interaction Effects(O. Yu. Khetselius, V. B. Ternovsky, Y.V. Dubrovskaya, I.N. Serga,and A. A. Svinarenko) -- Chapter 3. Spectroscopy of Rydberg Atomic Systems in a Black-Body Radiation Field (Valentin B. Ternovsky, Alexander V. Glushkov, Anna A. Kuznetsova, and Andrey V. Tsudik) -- Chapter 4. Hyperfine and Electroweak Interactions in Heavy Finite Fermi Systems and Parity Non-conservation Effect(Olga Yu. Khetselius, Alexander V. Glushkov, Eugeny Ternovsky,Vasily V. Buyadzhi, and Aleksii L. Mykhailov ) -- Part 2: Clusters and Molecules Interactions -- Chapter 5.Quantum Study of Helium Clusters Doped with Electronically Excited Li, Na, K and Rb Atoms (David Dell’Angelo). – Chapter 6. A Quantum Chemical Approach for the Characterization of the Interaction Potential of Propylene Oxide with Rare-Gas Atoms (He, Ne, Ar)(Partricia R. P. Barreto, Ana Claudia P. S. Cruz, Henrique O. Euclides, Alessandra F. Albernaz, Federico Palazzetti, and Fernando Pirani) -- Chapter 7. A Theoretical Study on the Reaction between Chloroacetic Acid and Thiourea(Mwadham M. Kabanda and Kgalaletso P. Otukile ) -- Chapter 8. Density Functional Theory Studies of Ruthenium (N3) Dye Adsorbed on a TiO2 Brookite Nanocluster for Application to Dye Sensitized Solar Cells (I. F. Elegbeleye, N. E. Maluta, and R. R. Maphanga) -- Part 3: Biochemistry and Biophysics -- Chapter 9. Complexes of Furonewguinone-B with a Cu2+ Ion. A DFT Study (Liliana Mammino) -- Chapter 10. Computational Study of Shuangancistrotectorine-A: A Naphthyliso-quinoline Alkaloid with Antimalarial Activity(Mireille Bilonda and Liliana Mammino) -- Chapter 11. Ab initio and DFT Computational Study of Myristinin-A and a Structurally Related Molecule(Neani Tshilande and Liliana Mammino) -- Chapter 12.Current Problems in Computer Simulation of Variability of the Three-Dimensional Structure of DNA( V. Poltev, V.M. Anisimov1, V. Dominguez, A. Deriabina, E. Gonzalez, D. Garcia, V. Vázquez-Báez, F. Rivas) -- Part 4: Fundamental Theory -- Chapter 13. Efficient ‘Middle’ Thermostat Scheme for the Quantum / Classical Canonical Ensemble via Molecular Dynamics (Xinzijian Liu, Kangyu Yan, and Jian Liu) -- Chapter 14. Megascopic Quantum Phenomena: A Critical Study of Physical Interpretations (Michal Crvek) -- Chapter 15. Is Abiogenesis Supported by the Second Law of Thermodynamics? (Erkki J. Brändas) -- Chapter 16. Can Quantum Theory Concepts Shed Light on Biological Evolution Processes? (Jean Maruani). |
| Record Nr. | UNINA-9910380724803321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Concepts, Methods and Applications of Quantum Systems in Chemistry and Physics : Selected proceedings of QSCP-XXI (Vancouver, BC, Canada, July 2016) / / edited by Yan A. Wang, Mark Thachuk, Roman Krems, Jean Maruani
| Concepts, Methods and Applications of Quantum Systems in Chemistry and Physics : Selected proceedings of QSCP-XXI (Vancouver, BC, Canada, July 2016) / / edited by Yan A. Wang, Mark Thachuk, Roman Krems, Jean Maruani |
| Edizione | [1st ed. 2018.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2018 |
| Descrizione fisica | 1 online resource (XIII, 407 p. 115 illus., 94 illus. in color.) |
| Disciplina | 541.2 |
| Collana | Progress in Theoretical Chemistry and Physics |
| Soggetto topico |
Chemistry, Physical and theoretical
Atomic structure Molecular structure Bioinformatics Computational biology Quantum physics Surfaces (Physics) Interfaces (Physical sciences) Thin films Theoretical and Computational Chemistry Atomic/Molecular Structure and Spectra Computer Appl. in Life Sciences Quantum Physics Surface and Interface Science, Thin Films |
| ISBN | 3-319-74582-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Quantum Chemistry Methodology -- Molecular Structure and Dynamics -- Biochemistry and Biophysics -- Fundamental Theory. |
| Record Nr. | UNINA-9910298600303321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2018 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Frontiers in Quantum Methods and Applications in Chemistry and Physics : Selected Proceedings of QSCP-XVIII (Paraty, Brazil, December, 2013) / / edited by M.A.C. Nascimento, Jean Maruani, Erkki J. Brändas, Gerardo Delgado-Barrio
| Frontiers in Quantum Methods and Applications in Chemistry and Physics : Selected Proceedings of QSCP-XVIII (Paraty, Brazil, December, 2013) / / edited by M.A.C. Nascimento, Jean Maruani, Erkki J. Brändas, Gerardo Delgado-Barrio |
| Edizione | [1st ed. 2015.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2015 |
| Descrizione fisica | 1 online resource (301 p.) |
| Disciplina | 541.280922 |
| Collana | Progress in Theoretical Chemistry and Physics |
| Soggetto topico |
Chemistry, Physical and theoretical
Nanotechnology Biochemistry Theoretical and Computational Chemistry Biochemistry, general |
| ISBN | 3-319-14397-2 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | The Importance of Orbital Analysis -- A General Geometric Representation of Sphere-Sphere Interactions -- Understanding the Electronic Structure Properties of Bare Silver Clusters as Models for Plasmonic Excitation -- Optimized Perturbation Theory for Calculating the Hyperfine Line Shift and Broadening of Heavy Atoms in a Buffer Gas -- Proton Quantum Confinement on Symmetric Dimers of Ammonia and Lower Amine Homologs -- Ab-initio and DFT Study of the Muchimangin-B Molecule -- Molecular Dynamics Analysis of FAAH Complexed with Anand-amide -- Intense Field Molecular Photodissociation: The Adiabatic Views -- Photoionization Spectra and Ionization Potentials of Energetic Mole-cules -- Theoretical Study of Coherent p-electron Rotations in a Nonplanar Chiral Aromatic Molecule Induced by Ultrafast Linearly Polarized UV Pulses -- Full Quantum Calculations of the Diffusion Rate of Adsorbates -- Relativistic Quantum Chemistry: An Advanced Approach to the Construction of the Green Function of the Dirac Equation with Complex Energy and Mean-Field Nuclear Potential -- Spacetime-Based Foundation of Quantum Mechanics and General Relativity -- A Zero-Energy Universe Scenario: from Unstable Chemical States to Biological Evolution and Cosmological Order. |
| Record Nr. | UNINA-9910298613603321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2015 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Quantum Systems in Physics, Chemistry, and Biology : Advances in Concepts and Applications / / edited by Alia Tadjer, Rossen Pavlov, Jean Maruani, Erkki J. Brändas, Gerardo Delgado-Barrio
| Quantum Systems in Physics, Chemistry, and Biology : Advances in Concepts and Applications / / edited by Alia Tadjer, Rossen Pavlov, Jean Maruani, Erkki J. Brändas, Gerardo Delgado-Barrio |
| Edizione | [1st ed. 2017.] |
| Pubbl/distr/stampa | Cham : , : Springer International Publishing : , : Imprint : Springer, , 2017 |
| Descrizione fisica | 1 online resource (XXXIX, 449 p. 123 illus., 74 illus. in color.) |
| Disciplina | 530.12 |
| Collana | Progress in Theoretical Chemistry and Physics |
| Soggetto topico |
Chemistry, Physical and theoretical
Quantum physics Bioinformatics Computational biology Nanotechnology Physical chemistry Theoretical and Computational Chemistry Quantum Physics Computer Appl. in Life Sciences Physical Chemistry |
| ISBN | 3-319-50255-7 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Quantum Methodology -- Structure and Dynamics -- Atomic and Molecular Properties -- Biochemistry and Biophysics -- Fundamental Theory. |
| Record Nr. | UNINA-9910254150903321 |
| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2017 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||