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21st Century Challenges in Chemical Crystallography I : History and Technical Developments / / edited by D. Michael P. Mingos, Paul R. Raithby
21st Century Challenges in Chemical Crystallography I : History and Technical Developments / / edited by D. Michael P. Mingos, Paul R. Raithby
Edizione [1st ed. 2020.]
Pubbl/distr/stampa Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020
Descrizione fisica 1 online resource (IX, 278 p. 69 illus., 46 illus. in color.)
Disciplina 016.54532
548.3
Collana Structure and Bonding
Soggetto topico Analytical chemistry
Crystallography
Chemistry, Physical and theoretical
Chemistry, Organic
Analytical Chemistry
Crystallography and Scattering Methods
Theoretical Chemistry
Organic Chemistry
ISBN 3-030-64743-9
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto The Early History of X-ray Crystallography -- Recent developments in refinement and analysis of X-ray crystal structures -- Leading edge chemical crystallography service provision and its impact on crystallographic data science in the 21st century -- Crystallographic analysis of crystals under high pressure conditions -- Watching Photochemistry Happen: Recent Developments in Dynamic Single-crystal X-ray Diffraction Studies -- Time Resolved Single Crystal X-ray Crystallography. .
Record Nr. UNINA-9910433260303321
Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020
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21st Century Challenges in Chemical Crystallography II : Structural Correlations and Data Interpretation / / edited by D. Michael P. Mingos, Paul R. Raithby
21st Century Challenges in Chemical Crystallography II : Structural Correlations and Data Interpretation / / edited by D. Michael P. Mingos, Paul R. Raithby
Edizione [1st ed. 2020.]
Pubbl/distr/stampa Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020
Descrizione fisica 1 online resource (IX, 231 p. 109 illus., 70 illus. in color.)
Disciplina 016.54532
548.3
Collana Structure and Bonding
Soggetto topico Analytical chemistry
Crystallography
Chemistry, Physical and theoretical
Chemistry, Organic
Analytical Chemistry
Crystallography and Scattering Methods
Theoretical Chemistry
Organic Chemistry
ISBN 3-030-64747-1
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Historical Development of Historical Correlations -- The advent of Quantum Crystallography: Form and Structure Factors from Quantum Mechanics for Advanced Refinement and Wavefunction Fitting -- Experimental charge densities from multipole modelling – moving into the 21st century -- Computational Studies of the Solid-State Molecular Organometallic (SMOM) Chemistry of rhodium Alkane Complexes. .
Record Nr. UNINA-9910433260203321
Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020
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Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map / / by Takuro Tsutsumi
Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map / / by Takuro Tsutsumi
Autore Tsutsumi Takuro
Edizione [1st ed. 2023.]
Pubbl/distr/stampa Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023
Descrizione fisica 1 online resource (123 pages)
Disciplina 541.394
Collana Springer Theses, Recognizing Outstanding Ph.D. Research
Soggetto topico Reaction mechanisms (Chemistry)
Chemistry, Physical and theoretical
Quantum theory
Materials science - Data processing
Electronic structure
Quantum chemistry - Computer programs
Reaction Mechanisms
Theoretical Chemistry
Excited States
Electronic Structure Calculations
ISBN 981-9973-21-X
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto General Introduction -- Analysis of On-the-fly Trajectory based on Reaction Route Network -- 3. Visualization of Unique Reaction Route Map by Dimensionality Reduction Method -- 4. Projection of Dynamical Reaction Route onto Reduced-dimensionality Reaction Space -- 5. Theoretical Study of Excited-state Branching Reaction Mechanisms of α-methyl-cis-stilbene -- 6. Visualization of Multi-state Potential Energy Landscape: A Case Study on Excited-state Branching Reaction of Stilbene -- 7. General Conclusion. .
Record Nr. UNINA-9910760297503321
Tsutsumi Takuro  
Singapore : , : Springer Nature Singapore : , : Imprint : Springer, , 2023
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Advances in Design, Simulation and Manufacturing : Proceedings of the International Conference on Design, Simulation, Manufacturing: The Innovation Exchange, DSMIE-2018, June 12-15, 2018, Sumy, Ukraine / / edited by Vitalii Ivanov, Yiming Rong, Justyna Trojanowska, Joachim Venus, Oleksandr Liaposhchenko, Jozef Zajac, Ivan Pavlenko, Milan Edl, Dragan Perakovic
Advances in Design, Simulation and Manufacturing : Proceedings of the International Conference on Design, Simulation, Manufacturing: The Innovation Exchange, DSMIE-2018, June 12-15, 2018, Sumy, Ukraine / / edited by Vitalii Ivanov, Yiming Rong, Justyna Trojanowska, Joachim Venus, Oleksandr Liaposhchenko, Jozef Zajac, Ivan Pavlenko, Milan Edl, Dragan Perakovic
Edizione [1st ed. 2019.]
Pubbl/distr/stampa Cham : , : Springer International Publishing : , : Imprint : Springer, , 2019
Descrizione fisica 1 online resource (XVI, 539 p. 298 illus.)
Disciplina 670.42
Collana Lecture Notes in Mechanical Engineering
Soggetto topico Engineering design
Manufactures
Chemistry, Physical and theoretical
Multibody systems
Vibration
Mechanics, Applied
Computer-aided engineering
Engineering Design
Machines, Tools, Processes
Theoretical Chemistry
Multibody Systems and Mechanical Vibrations
Computer-Aided Engineering (CAD, CAE) and Design
ISBN 3-319-93587-9
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Record Nr. UNINA-9910337626403321
Cham : , : Springer International Publishing : , : Imprint : Springer, , 2019
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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  
Cham : , : Springer Nature Switzerland : , : Imprint : Springer, , 2024
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Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology / / edited by Alexander V. Glushkov, Olga Yu. Khetselius, Jean Maruani, Erkki Brändas
Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology / / edited by Alexander V. Glushkov, Olga Yu. Khetselius, Jean Maruani, Erkki Brändas
Edizione [1st ed. 2021.]
Pubbl/distr/stampa Cham : , : Springer International Publishing : , : Imprint : Springer, , 2021
Descrizione fisica 1 online resource (361 pages)
Disciplina 539.14
Collana Progress in Theoretical Chemistry and Physics
Soggetto topico Chemistry, Physical and theoretical
Atomic structure
Molecular structure
Bioinformatics
Electronics
Optical materials
Theoretical Chemistry
Atomic and Molecular Structure and Properties
Computational and Systems Biology
Electronics and Microelectronics, Instrumentation
Optical Materials
ISBN 3-030-68314-1
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Part I. Atomic Systems -- Auger Spectroscopy of Multielectron Atoms: Generalized Energy Formalism (Alexander V. Glushkov) -- Advanced Relativistic Energy Approach in Electron-Collisional and Radiative Spectroscopy of Ions in Plasmas (Vasily V. Buyadzhi, Eugeny V. Ternovsky, Alexander V. Glushkov, and Anna A. Kuznetsova) -- The Schrödinger Equation with Power Potentials: Exactly Solvable Problems (Jacek Karwowski and Henryk A. Witek) -- Electron-β-Nuclear Spectroscopy of Atomic Systems and Many-Body Perturbation Theory Approach to computing β-Decay Parameters (Olga Yu. Khetselius, Valentin B. Ternovsky, Yulia V. Dubrovskaya, and Andrei A. Svinarenko) -- Relativistic Quantum Chemistry and Spectroscopy of Some Kaonic Atoms: Hyperfine and Strong-Interaction Effects (Olga Yu. Khetselius, Valentin B. Ternovsky, Inga N. Serga, and Andrey A. Svinarenko) -- Part II. Molecular Systems -- Atomic Electric Multipole and Polarizability Models for C6X6 Molecules (X = F, Cl, Br) (Claude Millot) -- A Quasiparticle Fermi-Liquid Density Functional Approach to Atomic and Diatomic Systems. Spectroscopic factors (Alexander V. Glushkov, Anna V. Ignatenko, Andrey V. Tsudik, and Alexei L. Mykhailov) -- Molecular Photoionization and Photodetachment Cross Sections Based on L2 Basis Sets: Theory and Selected Examples (Bruno Nunes Cabral Tenorio, Sonia Coriani, Alexandre Braga Rocha, and Marco Antonio Chaer Nascimento) -- Advanced Quantum Approach to the Calculation of Probabilities of Cooperative Electronic-Vibrational-Nuclear Transitions in Spectra of Diatomic Molecules (Alexander V. Glushkov, Eugeny V. Ternovsky, Valery F. Mansarliysky, and Pavel A. Zaichko) -- Advanced Quantum-Kinetic Model of Energy Exchange in Atmospheric Molecule Mixtures and CO2 Laser-Molecule Interaction (Olga Yu. Khteselius, Alexander V. Glushkov, Sergei N. Stepanenko, Andrey A. Svinarenko, and Vasily V. Buyadzhi) -- Part III. Biochemistry and Biophysics -- Roles of the Phenol OH Groups in the Reducing Ability ofAntioxidant Acylphloroglucinols: a DFT study (Liliana Mammino) -- Complexes in which two Hyperjovinol-A Molecules bind to a Cu2+ Ion: a DFT study (Liliana Mammino) -- Adducts of Hydroxybenzenes with Explicit Acetonitrile Molecules. (Liliana Mammino) -- Part IV. Quantum Theory and Life Sciences -- Nonlinear Dynamics of Complex Neurophysiologic Systems within a Quantum-Chaos Geometric Approach (Alexander V. Glushkov and Olga Yu. Khetselius) -- A Universe in our Brain: Carnot’s Engine and Maxwell’s Demon (Erkki J. Brändas) -- Structure Waves in Biopolymers and Biological Evolution Paths (Jean Maruani) .
Record Nr. UNINA-9910488693703321
Cham : , : Springer International Publishing : , : Imprint : Springer, , 2021
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Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology / / edited by Matti Hotokka, Erkki J. Brändas, Jean Maruani, Gerardo Delgado-Barrio
Advances in Quantum Methods and Applications in Chemistry, Physics, and Biology / / edited by Matti Hotokka, Erkki J. Brändas, Jean Maruani, Gerardo Delgado-Barrio
Edizione [1st ed. 2013.]
Pubbl/distr/stampa Cham : , : Springer International Publishing : , : Imprint : Springer, , 2013
Descrizione fisica 1 online resource (xv, 379 pages) : illustrations (some color)
Disciplina 530.1
530.41
Collana Progress in Theoretical Chemistry and Physics
Soggetto topico Chemistry, Physical and theoretical
Condensed matter
Bioinformatics
Nanotechnology
Catalysis
Theoretical Chemistry
Condensed Matter Physics
Computational and Systems Biology
ISBN 9783319015293
331901529X
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Concepts and Methods in Quantum Chemistry.-Relativistic Effects in Quantum Chemistry.-Molecular Structure, Dynamics, and Spectroscopy -- Atoms and Molecules in Strong Electric and Magnetic Fields.-Reactive Collisions and Chemical Reactions -- Condensed Matter; Complexes and Clusters; Surfaces and Interfaces.-Molecular and Nano-Materials, Electronics and Biology.-Computational Chemistry, Physics and Biology.-Catalysis.
Record Nr. UNINA-9910437807703321
Cham : , : Springer International Publishing : , : Imprint : Springer, , 2013
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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Atomic-Scale Insights into Emergent Photovoltaic Absorbers / / by Alex Ganose
Atomic-Scale Insights into Emergent Photovoltaic Absorbers / / by Alex Ganose
Autore Ganose Alex
Edizione [1st ed. 2020.]
Pubbl/distr/stampa Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020
Descrizione fisica 1 online resource (172 pages)
Disciplina 621.31244
Collana Springer Theses, Recognizing Outstanding Ph.D. Research
Soggetto topico Chemistry, Physical and theoretical
Renewable energy sources
Chemistry, Inorganic
Materials
Catalysis
Force and energy
Theoretical Chemistry
Renewable Energy
Inorganic Chemistry
Materials for Energy and Catalysis
Physical Chemistry
ISBN 3-030-55708-1
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Part 1: Introduction -- Chapter 1. Photovoltaics -- Chapter 2. Computational Theory -- Chapter 3. Computational Methodology -- Part 2: Perovskite-Inspired Absorbers -- Chapter 4. Review: Perovskite Photovoltaics -- Chapter 5. Pseudohalide Perovskite Absorbers -- Chapter 6. Vacancy-ordered Double Perovskites -- Part 3. Bismuth-based Absorbers -- Chapter 7. Review: Bismuth-based Photovoltaics -- Chapter 8. Bismuth Chalcoiodides.
Record Nr. UNINA-9910863176203321
Ganose Alex  
Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020
Materiale a stampa
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Binding Phenomena : General Description and Analytical Applications / / by Waldemar A. Marmisollé, Dionisio Posadas
Binding Phenomena : General Description and Analytical Applications / / by Waldemar A. Marmisollé, Dionisio Posadas
Autore Marmisollé Waldemar A
Edizione [1st ed. 2023.]
Pubbl/distr/stampa Cham : , : Springer International Publishing : , : Imprint : Springer, , 2023
Descrizione fisica 1 online resource (190 pages)
Disciplina 541.224
Altri autori (Persone) PosadasDionisio
Collana Physical Chemistry in Action
Soggetto topico Chemistry, Physical and theoretical
Analytical chemistry
Distribution (Probability theory)
Physical Chemistry
Analytical Chemistry
Theoretical Chemistry
Distribution Theory
ISBN 3-031-39736-3
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Introduction -- Binding to simple substrates with one binding site -- One substrate with two different binding sites. Competitive binding. Two different binding species. Two different binding substrates -- Titration of simple substrates -- Continuous Distribution Functions. Cumulative and Density Distribution Functions. Known Examples -- Elements of adsorption on heterogeneous substrates -- Theoretical bases for the interpretation of the titration curves of macromolecules -- Acid-Base equilibria at complex substrates. Polyacids and Polybases -- Acid-Base Titration of complex substrates -- The Acid-Base Behaviour of Polyampholytes. The Case of Colloidal Oxides -- Titration of polyampholytes. Polyzwitterions and other examples -- Electron titrations of electrochemically active Macromolecules -- Appendices.
Record Nr. UNINA-9910767505803321
Marmisollé Waldemar A  
Cham : , : Springer International Publishing : , : Imprint : Springer, , 2023
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