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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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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 Quantum theory Theoretical Chemistry Atomic and Molecular Structure and Properties Computational and Systems Biology 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 ShedLight 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 | ||
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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 Quantum theory Surfaces (Physics) Theoretical Chemistry Atomic and Molecular Structure and Properties Computational and Systems Biology Quantum Physics Surface and Interface and Thin Film |
| 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 | ||
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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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Theoretical Methods, Algorithms, and Applications of Quantum Systems in Chemistry, Physics, and Biology : Selected Proceedings of QSCP-XXVI Conference (Jaipur, India, October 2023) / / edited by Sourav Pal, Vipin Srivastava, Vidya Avasare, Jean Maruani
| Theoretical Methods, Algorithms, and Applications of Quantum Systems in Chemistry, Physics, and Biology : Selected Proceedings of QSCP-XXVI Conference (Jaipur, India, October 2023) / / edited by Sourav Pal, Vipin Srivastava, Vidya Avasare, Jean Maruani |
| Autore | Pal Sourav |
| Edizione | [1st ed. 2025.] |
| Pubbl/distr/stampa | Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 |
| Descrizione fisica | 1 online resource (501 pages) |
| Disciplina | 530.12 |
| Altri autori (Persone) |
SrivastavaVipin
AvasareVidya MaruaniJean |
| Collana | Progress in Theoretical Chemistry and Physics |
| Soggetto topico |
Chemistry, Physical and theoretical
Chemistry - Data processing Quantum chemistry Atoms Molecules Theoretical Chemistry Computational Chemistry Quantum Chemistry Atomic, Molecular and Chemical Physics |
| ISBN | 3-031-85167-6 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Part I. General Theory and Methodology -- Open Systems and the Laws of Thermodynamics -- Numerical Tensor Methods with Explicitly Correlated Wave Functions for Bound-State Stability of Coulomb Three-Body Systems -- P,T-Odd Sensitivity Parameters in Open-Shell Molecules from Relativistic Coupled-Cluster Theory -- Hypotheses on Many-Body Quantum Effects in Photosynthesis -- Revisiting Noble-Gas Adsorption on Graphene Using Continuum and Atomistic Descriptions -- From Quantum Connectivity to Biological Networks: A Portrait of Protein Structure seen through the Lens of Side Chain Network -- Part II. Computational Quantum Chemistry -- Insight into the Structural, Electronic, and Magnetic Properties of Mn, Fe, and Co-doped bilayerborophene -- Deciphering the Mechanisms and Reactivity of Metalloenzymes and Biomimetic Models Using Computational Methods -- Dispersion effects on the computed geometries and properties of hydroxybenzenes dimmers -- Towards ML- and QML-Accelerated Discovery of Catalytic Materials and Mechanisms: A Progress Review -- Part III. Reaction Mechanisms -- Exploring the Competition between Energy Transfer and Reaction Rate in Post-TS Dynamics of Catechol's Ozonolysis -- Radical Pair Mechanism in Biological Systems -- Part IV. Biological Applications -- The Changing Face of Drug and Materials Discovery -- Understanding the Melanin Spectra and Photophysics -- Computational analysis of mutation effect on SARS-CoV-2 spike protein structures. |
| Record Nr. | UNINA-9911022160603321 |
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Pal Sourav
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| Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2025 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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