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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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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 Chemistry |
| 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 | ||
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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 theory Bioinformatics Nanotechnology Theoretical Chemistry Quantum Physics Computational and Systems Biology 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 | ||
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